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 2piw_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 RELHQFTFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFHT 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 0.000 177.340 177.300 0.067 0.000 1.155 671 P CA 0.000 63.135 63.100 0.059 0.000 0.800 671 P CB 0.000 31.744 31.700 0.074 0.000 0.726 672 I N 0.237 120.847 120.570 0.066 0.000 2.068 672 I HA -0.233 3.710 4.170 -0.379 0.000 0.238 672 I C 2.290 178.455 176.117 0.079 0.000 1.046 672 I CA 1.595 62.932 61.300 0.062 0.000 1.306 672 I CB -1.336 36.700 38.000 0.060 0.000 1.023 672 I HN 0.519 nan 8.210 nan 0.000 0.399 673 F N 1.261 121.191 119.950 -0.033 0.000 2.063 673 F HA -0.302 3.998 4.527 -0.380 0.000 0.298 673 F C 2.403 178.193 175.800 -0.016 0.000 1.105 673 F CA 1.784 59.755 58.000 -0.049 0.000 1.215 673 F CB -0.583 38.365 39.000 -0.087 0.000 0.972 673 F HN 0.003 nan 8.300 nan 0.000 0.483 674 L N 0.873 122.123 121.223 0.044 0.000 2.131 674 L HA -0.232 3.881 4.340 -0.379 0.000 0.210 674 L C 2.100 178.926 176.870 -0.073 0.000 1.092 674 L CA 1.624 56.446 54.840 -0.031 0.000 0.759 674 L CB -1.234 40.872 42.059 0.078 0.000 0.903 674 L HN 0.177 nan 8.230 nan 0.000 0.435 675 N N -0.901 117.773 118.700 -0.043 0.000 2.142 675 N HA -0.117 4.396 4.740 -0.379 0.000 0.186 675 N C 1.890 177.362 175.510 -0.063 0.000 1.023 675 N CA 1.577 54.608 53.050 -0.031 0.000 0.852 675 N CB -0.299 38.184 38.487 -0.007 0.000 0.998 675 N HN 0.218 nan 8.380 nan 0.000 0.424 676 V N 2.230 122.075 119.914 -0.115 0.000 2.287 676 V HA -0.194 3.699 4.120 -0.379 0.000 0.248 676 V C 2.511 178.517 176.094 -0.146 0.000 1.053 676 V CA 1.270 63.492 62.300 -0.131 0.000 1.027 676 V CB -0.672 31.048 31.823 -0.172 0.000 0.646 676 V HN 0.224 nan 8.190 nan 0.000 0.447 677 L N -0.209 120.865 121.223 -0.250 0.000 2.012 677 L HA -0.229 3.884 4.340 -0.379 0.000 0.210 677 L C 2.666 179.533 176.870 -0.005 0.000 1.073 677 L CA 1.971 56.722 54.840 -0.148 0.000 0.748 677 L CB -0.758 41.158 42.059 -0.238 0.000 0.891 677 L HN 0.413 nan 8.230 nan 0.000 0.431 678 E N 0.064 120.252 120.200 -0.019 0.000 2.110 678 E HA -0.196 3.926 4.350 -0.379 0.000 0.193 678 E C 2.259 178.886 176.600 0.045 0.000 0.988 678 E CA 1.108 57.526 56.400 0.029 0.000 0.804 678 E CB -0.140 29.574 29.700 0.023 0.000 0.745 678 E HN 0.515 nan 8.360 nan 0.000 0.458 679 A N 1.893 124.728 122.820 0.025 0.000 1.872 679 A HA -0.117 3.976 4.320 -0.379 0.000 0.214 679 A C 2.279 179.903 177.584 0.066 0.000 1.187 679 A CA 1.141 53.200 52.037 0.036 0.000 0.614 679 A CB -0.731 18.277 19.000 0.014 0.000 0.826 679 A HN 0.369 nan 8.150 nan 0.000 0.442 680 I N -1.923 118.691 120.570 0.074 0.000 3.444 680 I HA 0.079 4.022 4.170 -0.379 0.000 0.287 680 I C 0.627 176.923 176.117 0.299 0.000 1.302 680 I CA 0.325 61.706 61.300 0.136 0.000 1.368 680 I CB -0.467 37.554 38.000 0.036 0.000 1.048 680 I HN 0.149 nan 8.210 nan 0.000 0.487 681 E N 3.730 124.069 120.200 0.232 0.000 2.493 681 E HA 0.170 4.293 4.350 -0.379 0.000 0.255 681 E C -2.057 174.627 176.600 0.140 0.000 0.999 681 E CA -1.657 54.860 56.400 0.195 0.000 0.934 681 E CB 0.116 29.890 29.700 0.124 0.000 0.940 681 E HN 0.261 nan 8.360 nan 0.000 0.473 682 P HA 0.137 nan 4.420 nan 0.000 0.269 682 P C -0.155 177.165 177.300 0.033 0.000 1.217 682 P CA 0.021 63.171 63.100 0.085 0.000 0.783 682 P CB 0.821 32.527 31.700 0.010 0.000 0.898 683 G N -0.069 108.742 108.800 0.018 0.000 2.642 683 G HA2 0.435 4.168 3.960 -0.379 0.000 0.291 683 G HA3 0.435 4.168 3.960 -0.379 0.000 0.291 683 G C -0.599 174.259 174.900 -0.070 0.000 1.345 683 G CA -0.677 44.420 45.100 -0.005 0.000 1.043 683 G HN 0.389 nan 8.290 nan 0.000 0.528 684 V N -0.626 119.266 119.914 -0.036 0.000 2.763 684 V HA 0.281 4.174 4.120 -0.379 0.000 0.306 684 V C 0.091 176.134 176.094 -0.084 0.000 1.059 684 V CA 0.095 62.377 62.300 -0.031 0.000 1.138 684 V CB 1.045 32.874 31.823 0.011 0.000 0.940 684 V HN 0.387 nan 8.190 nan 0.000 0.489 685 V N 3.526 123.392 119.914 -0.080 0.000 2.569 685 V HA 0.314 4.207 4.120 -0.379 0.000 0.301 685 V C -0.189 175.886 176.094 -0.032 0.000 1.044 685 V CA -0.625 61.613 62.300 -0.103 0.000 0.874 685 V CB 1.703 33.400 31.823 -0.210 0.000 1.002 685 V HN 1.025 nan 8.190 nan 0.000 0.424 686 C N 2.831 122.124 119.300 -0.010 0.000 2.459 686 C HA 0.643 4.876 4.460 -0.379 0.000 0.374 686 C C 1.725 176.716 174.990 0.001 0.000 1.241 686 C CA 0.269 59.287 59.018 0.000 0.000 2.352 686 C CB 1.141 28.888 27.740 0.012 0.000 2.490 686 C HN 1.040 nan 8.230 nan 0.000 0.583 687 A N 0.979 123.801 122.820 0.003 0.000 2.095 687 A HA 0.464 4.557 4.320 -0.379 0.000 0.212 687 A C 1.644 179.241 177.584 0.023 0.000 1.162 687 A CA 0.960 52.998 52.037 0.001 0.000 0.753 687 A CB -0.694 18.296 19.000 -0.015 0.000 0.840 687 A HN 2.131 nan 8.150 nan 0.000 0.468 688 G N -0.857 107.965 108.800 0.038 0.000 2.149 688 G HA2 -0.262 3.471 3.960 -0.379 0.000 0.235 688 G HA3 -0.262 3.471 3.960 -0.379 0.000 0.235 688 G C -0.021 174.909 174.900 0.048 0.000 1.018 688 G CA 0.391 45.510 45.100 0.032 0.000 0.728 688 G HN 0.988 nan 8.290 nan 0.000 0.508 689 H N 0.863 119.924 119.070 -0.016 0.000 2.683 689 H HA 0.460 4.789 4.556 -0.378 0.000 0.339 689 H C 0.079 175.407 175.328 -0.001 0.000 1.081 689 H CA 0.095 56.139 56.048 -0.007 0.000 1.432 689 H CB 0.992 30.759 29.762 0.008 0.000 1.462 689 H HN 0.125 nan 8.280 nan 0.000 0.557 690 D N 4.464 124.547 120.400 -0.527 0.000 2.522 690 D HA -0.039 4.373 4.640 -0.379 0.000 0.218 690 D C -0.028 176.054 176.300 -0.362 0.000 1.149 690 D CA -0.168 53.637 54.000 -0.326 0.000 0.981 690 D CB -0.022 40.637 40.800 -0.235 0.000 1.041 690 D HN 0.659 nan 8.370 nan 0.000 0.518 691 N N 2.384 121.023 118.700 -0.101 0.000 2.651 691 N HA -0.113 4.400 4.740 -0.379 0.000 0.193 691 N C 0.957 176.478 175.510 0.019 0.000 1.149 691 N CA 0.239 53.333 53.050 0.072 0.000 0.933 691 N CB 0.181 38.754 38.487 0.143 0.000 0.974 691 N HN 0.514 nan 8.380 nan 0.000 0.448 692 N N 0.362 119.040 118.700 -0.035 0.000 2.424 692 N HA -0.010 4.503 4.740 -0.379 0.000 0.178 692 N C 0.138 175.637 175.510 -0.018 0.000 1.060 692 N CA 0.420 53.459 53.050 -0.019 0.000 0.901 692 N CB 0.436 38.907 38.487 -0.026 0.000 0.979 692 N HN 0.249 nan 8.380 nan 0.000 0.451 693 Q N 1.182 120.958 119.800 -0.041 0.000 2.230 693 Q HA 0.381 4.493 4.340 -0.379 0.000 0.248 693 Q C -2.204 173.813 176.000 0.029 0.000 0.915 693 Q CA -1.675 54.116 55.803 -0.020 0.000 0.900 693 Q CB 0.832 29.538 28.738 -0.053 0.000 1.229 693 Q HN 0.058 nan 8.270 nan 0.000 0.439 694 P HA -0.031 nan 4.420 nan 0.000 0.268 694 P C -0.824 176.553 177.300 0.128 0.000 1.208 694 P CA 0.024 63.176 63.100 0.087 0.000 0.777 694 P CB 0.458 32.205 31.700 0.077 0.000 0.875 695 D N 1.009 121.521 120.400 0.187 0.000 2.441 695 D HA 0.067 4.480 4.640 -0.379 0.000 0.243 695 D C 0.363 176.743 176.300 0.133 0.000 1.257 695 D CA 0.457 54.566 54.000 0.181 0.000 1.027 695 D CB -0.302 40.636 40.800 0.230 0.000 1.084 695 D HN 0.244 nan 8.370 nan 0.000 0.514 696 S N 1.029 116.798 115.700 0.116 0.000 2.608 696 S HA 0.251 4.494 4.470 -0.379 0.000 0.291 696 S C 1.101 175.775 174.600 0.122 0.000 1.146 696 S CA -0.859 57.413 58.200 0.120 0.000 1.043 696 S CB 1.396 64.662 63.200 0.109 0.000 1.037 696 S HN 0.265 nan 8.310 nan 0.000 0.520 697 F N 2.853 122.812 119.950 0.015 0.000 2.043 697 F HA -0.115 4.184 4.527 -0.380 0.000 0.297 697 F C 2.452 178.277 175.800 0.041 0.000 1.121 697 F CA 2.349 60.362 58.000 0.021 0.000 1.199 697 F CB -1.164 37.850 39.000 0.023 0.000 0.968 697 F HN 0.801 nan 8.300 nan 0.000 0.478 698 A N 0.581 123.362 122.820 -0.065 0.000 1.873 698 A HA -0.181 3.912 4.320 -0.379 0.000 0.218 698 A C 2.463 179.950 177.584 -0.162 0.000 1.193 698 A CA 2.672 54.605 52.037 -0.174 0.000 0.629 698 A CB -1.766 17.247 19.000 0.022 0.000 0.826 698 A HN 0.658 nan 8.150 nan 0.000 0.447 699 A N -0.623 122.171 122.820 -0.045 0.000 1.902 699 A HA -0.047 4.045 4.320 -0.379 0.000 0.217 699 A C 2.238 179.855 177.584 0.055 0.000 1.181 699 A CA 1.552 53.596 52.037 0.013 0.000 0.623 699 A CB -0.608 18.430 19.000 0.064 0.000 0.818 699 A HN 0.489 nan 8.150 nan 0.000 0.443 700 L N -0.697 120.537 121.223 0.020 0.000 1.976 700 L HA -0.174 3.939 4.340 -0.379 0.000 0.209 700 L C 2.575 179.404 176.870 -0.069 0.000 1.071 700 L CA 0.966 55.816 54.840 0.017 0.000 0.746 700 L CB -0.456 41.601 42.059 -0.002 0.000 0.890 700 L HN 0.317 nan 8.230 nan 0.000 0.432 701 L N -0.746 120.337 121.223 -0.234 0.000 2.046 701 L HA -0.187 3.925 4.340 -0.379 0.000 0.208 701 L C 2.695 179.381 176.870 -0.306 0.000 1.077 701 L CA 1.589 56.253 54.840 -0.294 0.000 0.747 701 L CB -1.234 40.538 42.059 -0.479 0.000 0.896 701 L HN 0.250 nan 8.230 nan 0.000 0.432 702 S N -0.507 115.027 115.700 -0.276 0.000 2.400 702 S HA -0.156 4.087 4.470 -0.379 0.000 0.232 702 S C 2.203 176.701 174.600 -0.171 0.000 1.025 702 S CA 1.410 59.465 58.200 -0.241 0.000 0.993 702 S CB 0.014 63.123 63.200 -0.152 0.000 0.808 702 S HN 0.398 nan 8.310 nan 0.000 0.478 703 S N 1.125 116.769 115.700 -0.092 0.000 2.395 703 S HA 0.162 4.404 4.470 -0.379 0.000 0.225 703 S C 1.746 176.266 174.600 -0.134 0.000 1.027 703 S CA 0.543 58.722 58.200 -0.035 0.000 0.965 703 S CB -0.235 63.046 63.200 0.135 0.000 0.812 703 S HN 0.375 nan 8.310 nan 0.000 0.482 704 L N 1.756 122.848 121.223 -0.218 0.000 2.083 704 L HA -0.133 3.979 4.340 -0.379 0.000 0.209 704 L C 2.135 178.864 176.870 -0.235 0.000 1.083 704 L CA 0.878 55.530 54.840 -0.313 0.000 0.752 704 L CB -0.627 41.188 42.059 -0.406 0.000 0.899 704 L HN 0.278 nan 8.230 nan 0.000 0.433 705 N N -0.129 118.411 118.700 -0.267 0.000 2.120 705 N HA -0.211 4.302 4.740 -0.379 0.000 0.188 705 N C 1.811 177.219 175.510 -0.169 0.000 1.024 705 N CA 1.157 54.045 53.050 -0.272 0.000 0.852 705 N CB -0.168 37.997 38.487 -0.537 0.000 1.003 705 N HN 0.267 nan 8.380 nan 0.000 0.424 706 E N 1.187 121.298 120.200 -0.149 0.000 2.077 706 E HA -0.105 4.018 4.350 -0.379 0.000 0.193 706 E C 1.897 178.459 176.600 -0.063 0.000 0.989 706 E CA 0.578 56.925 56.400 -0.088 0.000 0.800 706 E CB -0.492 29.168 29.700 -0.066 0.000 0.746 706 E HN 0.211 nan 8.360 nan 0.000 0.452 707 L N 0.020 121.197 121.223 -0.076 0.000 2.042 707 L HA 0.003 4.116 4.340 -0.379 0.000 0.210 707 L C 2.177 179.031 176.870 -0.027 0.000 1.076 707 L CA 2.465 57.273 54.840 -0.054 0.000 0.749 707 L CB -1.093 40.909 42.059 -0.094 0.000 0.893 707 L HN 0.245 nan 8.230 nan 0.000 0.432 708 G N -1.153 107.626 108.800 -0.036 0.000 2.421 708 G HA2 -0.357 3.375 3.960 -0.379 0.000 0.216 708 G HA3 -0.357 3.375 3.960 -0.379 0.000 0.216 708 G C 1.444 176.330 174.900 -0.023 0.000 1.171 708 G CA 0.893 46.007 45.100 0.023 0.000 0.775 708 G HN 0.498 nan 8.290 nan 0.000 0.543 709 E N 0.665 120.829 120.200 -0.060 0.000 2.049 709 E HA -0.154 3.968 4.350 -0.379 0.000 0.198 709 E C 2.612 179.199 176.600 -0.021 0.000 1.007 709 E CA 1.385 57.743 56.400 -0.069 0.000 0.809 709 E CB -0.234 29.430 29.700 -0.060 0.000 0.749 709 E HN 0.445 nan 8.360 nan 0.000 0.450 710 R N -0.198 120.308 120.500 0.010 0.000 2.083 710 R HA -0.129 3.984 4.340 -0.379 0.000 0.237 710 R C 2.636 179.022 176.300 0.142 0.000 1.137 710 R CA 1.620 57.761 56.100 0.069 0.000 0.951 710 R CB -0.360 29.977 30.300 0.062 0.000 0.851 710 R HN 0.328 nan 8.270 nan 0.000 0.434 711 Q N 0.678 120.535 119.800 0.094 0.000 2.181 711 Q HA -0.143 3.970 4.340 -0.379 0.000 0.205 711 Q C 2.251 178.329 176.000 0.131 0.000 0.980 711 Q CA 1.017 56.886 55.803 0.111 0.000 0.862 711 Q CB -0.138 28.646 28.738 0.077 0.000 0.905 711 Q HN 0.436 nan 8.270 nan 0.000 0.429 712 L N 0.152 121.417 121.223 0.070 0.000 2.083 712 L HA -0.185 3.928 4.340 -0.379 0.000 0.209 712 L C 2.247 179.143 176.870 0.043 0.000 1.083 712 L CA 0.832 55.687 54.840 0.026 0.000 0.752 712 L CB -0.169 41.830 42.059 -0.100 0.000 0.899 712 L HN 0.071 nan 8.230 nan 0.000 0.433 713 V N -0.970 118.971 119.914 0.046 0.000 2.358 713 V HA -0.307 3.585 4.120 -0.379 0.000 0.246 713 V C 2.132 178.211 176.094 -0.026 0.000 1.047 713 V CA 1.841 64.135 62.300 -0.009 0.000 1.035 713 V CB -0.808 30.982 31.823 -0.055 0.000 0.658 713 V HN 0.501 nan 8.190 nan 0.000 0.452 714 H N -0.963 118.131 119.070 0.040 0.000 2.462 714 H HA -0.009 4.320 4.556 -0.378 0.000 0.292 714 H C 2.075 177.467 175.328 0.107 0.000 1.049 714 H CA 1.266 57.352 56.048 0.063 0.000 1.334 714 H CB -0.074 29.712 29.762 0.039 0.000 1.404 714 H HN 0.230 nan 8.280 nan 0.000 0.544 715 V N -0.273 119.759 119.914 0.197 0.000 2.379 715 V HA -0.185 3.707 4.120 -0.379 0.000 0.245 715 V C 2.234 178.460 176.094 0.220 0.000 1.044 715 V CA 1.214 63.639 62.300 0.208 0.000 1.036 715 V CB -0.356 31.559 31.823 0.152 0.000 0.664 715 V HN 0.262 nan 8.190 nan 0.000 0.453 716 V N 0.049 120.033 119.914 0.118 0.000 2.295 716 V HA -0.277 3.616 4.120 -0.379 0.000 0.246 716 V C 2.410 178.533 176.094 0.049 0.000 1.049 716 V CA 2.061 64.401 62.300 0.067 0.000 1.024 716 V CB -0.759 31.088 31.823 0.040 0.000 0.648 716 V HN 0.535 nan 8.190 nan 0.000 0.447 717 K N -1.155 119.282 120.400 0.063 0.000 2.057 717 K HA -0.233 3.860 4.320 -0.379 0.000 0.206 717 K C 1.968 178.610 176.600 0.070 0.000 1.050 717 K CA 1.888 58.203 56.287 0.047 0.000 0.935 717 K CB -0.343 32.172 32.500 0.025 0.000 0.715 717 K HN 0.614 nan 8.250 nan 0.000 0.439 718 W N 1.816 123.086 121.300 -0.051 0.000 2.338 718 W HA -0.223 4.211 4.660 -0.378 0.000 0.304 718 W C 2.133 178.561 176.519 -0.151 0.000 1.212 718 W CA 2.078 59.384 57.345 -0.066 0.000 1.264 718 W CB -0.319 29.114 29.460 -0.044 0.000 1.142 718 W HN 0.069 nan 8.180 nan 0.000 0.512 719 A N 0.798 123.426 122.820 -0.319 0.000 1.873 719 A HA -0.185 3.907 4.320 -0.379 0.000 0.215 719 A C 2.057 179.199 177.584 -0.737 0.000 1.186 719 A CA 1.837 53.328 52.037 -0.909 0.000 0.616 719 A CB -0.748 17.691 19.000 -0.934 0.000 0.823 719 A HN 0.188 nan 8.150 nan 0.000 0.442 720 K N 0.072 120.318 120.400 -0.257 0.000 2.103 720 K HA -0.097 3.996 4.320 -0.379 0.000 0.207 720 K C 1.953 178.549 176.600 -0.007 0.000 1.048 720 K CA 1.375 57.688 56.287 0.043 0.000 0.930 720 K CB -0.736 31.804 32.500 0.067 0.000 0.716 720 K HN 0.464 nan 8.250 nan 0.000 0.444 721 A N 0.994 123.745 122.820 -0.116 0.000 2.235 721 A HA 0.066 4.159 4.320 -0.379 0.000 0.208 721 A C 1.014 178.504 177.584 -0.157 0.000 1.172 721 A CA 0.048 52.023 52.037 -0.102 0.000 0.786 721 A CB -0.282 18.664 19.000 -0.089 0.000 0.804 721 A HN 0.129 nan 8.150 nan 0.000 0.479 722 L N 0.737 121.812 121.223 -0.246 0.000 2.397 722 L HA 0.225 4.338 4.340 -0.379 0.000 0.271 722 L C -2.254 174.682 176.870 0.110 0.000 1.148 722 L CA -2.068 52.662 54.840 -0.184 0.000 0.825 722 L CB 0.998 42.830 42.059 -0.378 0.000 1.117 722 L HN 0.028 nan 8.230 nan 0.000 0.456 723 P HA 0.035 nan 4.420 nan 0.000 0.261 723 P C 0.613 178.113 177.300 0.333 0.000 1.203 723 P CA 0.754 63.986 63.100 0.220 0.000 0.767 723 P CB 0.601 32.422 31.700 0.203 0.000 0.785 724 G N 3.002 111.960 108.800 0.264 0.000 2.205 724 G HA2 -0.387 3.346 3.960 -0.379 0.000 0.261 724 G HA3 -0.387 3.346 3.960 -0.379 0.000 0.261 724 G C 0.857 175.964 174.900 0.344 0.000 0.980 724 G CA 0.149 45.427 45.100 0.297 0.000 0.632 724 G HN 0.476 nan 8.290 nan 0.000 0.533 725 F N 1.415 121.492 119.950 0.212 0.000 2.134 725 F HA 0.128 4.428 4.527 -0.378 0.000 0.299 725 F C 2.459 178.324 175.800 0.110 0.000 1.097 725 F CA 1.949 60.061 58.000 0.187 0.000 1.264 725 F CB -0.085 38.977 39.000 0.103 0.000 1.001 725 F HN 0.164 nan 8.300 nan 0.000 0.479 726 R N 0.220 120.804 120.500 0.141 0.000 2.343 726 R HA -0.069 4.044 4.340 -0.379 0.000 0.202 726 R C 0.657 176.900 176.300 -0.094 0.000 1.023 726 R CA 0.433 56.538 56.100 0.008 0.000 1.084 726 R CB -0.521 29.816 30.300 0.061 0.000 0.956 726 R HN 0.287 nan 8.270 nan 0.000 0.478 727 N N -0.770 117.852 118.700 -0.129 0.000 2.220 727 N HA 0.121 4.634 4.740 -0.379 0.000 0.195 727 N C -0.306 174.819 175.510 -0.643 0.000 1.123 727 N CA 0.050 52.909 53.050 -0.320 0.000 0.874 727 N CB 0.559 38.955 38.487 -0.152 0.000 0.995 727 N HN 0.012 nan 8.380 nan 0.000 0.498 728 L N 0.403 121.378 121.223 -0.413 0.000 2.439 728 L HA 0.173 4.285 4.340 -0.379 0.000 0.261 728 L C 0.846 177.577 176.870 -0.231 0.000 1.153 728 L CA -0.697 53.954 54.840 -0.316 0.000 0.808 728 L CB 0.388 42.338 42.059 -0.182 0.000 1.126 728 L HN 0.287 nan 8.230 nan 0.000 0.460 729 H N 0.974 119.920 119.070 -0.206 0.000 3.001 729 H HA -0.066 4.263 4.556 -0.379 0.000 0.334 729 H C 0.907 176.155 175.328 -0.134 0.000 1.034 729 H CA 0.499 56.458 56.048 -0.148 0.000 1.420 729 H CB 1.418 31.126 29.762 -0.090 0.000 1.405 729 H HN 0.468 nan 8.280 nan 0.000 0.593 730 V N 5.092 125.016 119.914 0.017 0.000 2.439 730 V HA -0.290 3.602 4.120 -0.379 0.000 0.253 730 V C 1.484 177.673 176.094 0.158 0.000 1.074 730 V CA 2.634 64.969 62.300 0.057 0.000 1.076 730 V CB -0.145 31.671 31.823 -0.013 0.000 0.664 730 V HN 0.755 nan 8.190 nan 0.000 0.461 731 D N -0.325 120.284 120.400 0.347 0.000 2.149 731 D HA -0.115 4.298 4.640 -0.379 0.000 0.201 731 D C 1.885 178.181 176.300 -0.007 0.000 0.972 731 D CA 1.487 55.519 54.000 0.054 0.000 0.835 731 D CB -0.313 40.395 40.800 -0.153 0.000 0.966 731 D HN 0.550 nan 8.370 nan 0.000 0.476 732 D N 0.760 121.163 120.400 0.005 0.000 2.144 732 D HA -0.102 4.311 4.640 -0.379 0.000 0.200 732 D C 2.056 178.365 176.300 0.015 0.000 0.978 732 D CA 0.563 54.564 54.000 0.002 0.000 0.833 732 D CB -0.175 40.642 40.800 0.028 0.000 0.961 732 D HN 0.322 nan 8.370 nan 0.000 0.470 733 Q N -0.065 119.705 119.800 -0.049 0.000 2.096 733 Q HA -0.130 3.983 4.340 -0.379 0.000 0.204 733 Q C 2.146 178.249 176.000 0.171 0.000 0.982 733 Q CA 1.134 56.893 55.803 -0.074 0.000 0.850 733 Q CB -0.105 28.530 28.738 -0.172 0.000 0.901 733 Q HN 0.253 nan 8.270 nan 0.000 0.422 734 M N -0.546 119.096 119.600 0.071 0.000 2.349 734 M HA -0.018 4.235 4.480 -0.379 0.000 0.266 734 M C 1.858 178.121 176.300 -0.061 0.000 1.076 734 M CA 0.986 56.306 55.300 0.034 0.000 1.126 734 M CB 0.104 32.704 32.600 -0.000 0.000 1.392 734 M HN 0.201 nan 8.290 nan 0.000 0.440 735 A N -0.027 122.734 122.820 -0.098 0.000 1.832 735 A HA -0.125 3.968 4.320 -0.379 0.000 0.214 735 A C 2.035 179.450 177.584 -0.280 0.000 1.200 735 A CA 1.948 53.799 52.037 -0.309 0.000 0.610 735 A CB -1.553 17.387 19.000 -0.100 0.000 0.842 735 A HN 0.525 nan 8.150 nan 0.000 0.444 736 V N -1.418 118.537 119.914 0.068 0.000 2.453 736 V HA -0.262 3.631 4.120 -0.379 0.000 0.252 736 V C 2.179 178.385 176.094 0.186 0.000 1.068 736 V CA 2.248 64.681 62.300 0.222 0.000 1.070 736 V CB -0.940 31.089 31.823 0.343 0.000 0.664 736 V HN 0.486 nan 8.190 nan 0.000 0.461 737 I N -0.147 120.517 120.570 0.157 0.000 2.406 737 I HA -0.155 3.788 4.170 -0.379 0.000 0.249 737 I C 2.812 179.052 176.117 0.205 0.000 1.122 737 I CA 1.494 62.896 61.300 0.170 0.000 1.431 737 I CB -0.257 37.835 38.000 0.154 0.000 1.087 737 I HN 0.351 nan 8.210 nan 0.000 0.424 738 Q N -0.675 119.153 119.800 0.046 0.000 2.432 738 Q HA -0.090 4.023 4.340 -0.379 0.000 0.205 738 Q C 1.331 177.514 176.000 0.306 0.000 0.945 738 Q CA 0.866 56.723 55.803 0.090 0.000 0.924 738 Q CB 0.277 28.901 28.738 -0.190 0.000 1.016 738 Q HN 0.504 nan 8.270 nan 0.000 0.503 739 Y N -1.108 119.352 120.300 0.266 0.000 2.524 739 Y HA 0.068 4.391 4.550 -0.379 0.000 0.270 739 Y C 2.107 178.049 175.900 0.068 0.000 1.094 739 Y CA 0.505 58.681 58.100 0.128 0.000 1.276 739 Y CB 0.377 38.865 38.460 0.046 0.000 1.130 739 Y HN 0.053 nan 8.280 nan 0.000 0.536 740 S N -0.446 115.402 115.700 0.248 0.000 2.578 740 S HA -0.008 4.235 4.470 -0.379 0.000 0.231 740 S C 1.465 176.094 174.600 0.048 0.000 0.994 740 S CA -0.535 57.720 58.200 0.092 0.000 0.956 740 S CB -1.037 62.208 63.200 0.074 0.000 0.870 740 S HN 0.577 nan 8.310 nan 0.000 0.494 741 W N 1.055 122.423 121.300 0.114 0.000 2.350 741 W HA -0.111 4.323 4.660 -0.376 0.000 0.289 741 W C 1.494 178.066 176.519 0.088 0.000 1.215 741 W CA 0.945 58.339 57.345 0.082 0.000 1.236 741 W CB -1.011 28.497 29.460 0.080 0.000 1.130 741 W HN 0.414 nan 8.180 nan 0.000 0.541 742 M N 2.683 121.783 119.600 -0.833 0.000 2.067 742 M HA 0.085 4.338 4.480 -0.379 0.000 0.260 742 M C 2.502 178.615 176.300 -0.311 0.000 1.069 742 M CA 2.970 57.803 55.300 -0.778 0.000 1.117 742 M CB -1.336 30.648 32.600 -1.027 0.000 1.334 742 M HN -0.005 nan 8.290 nan 0.000 0.407 743 G N 0.074 108.724 108.800 -0.250 0.000 2.440 743 G HA2 -0.180 3.553 3.960 -0.379 0.000 0.218 743 G HA3 -0.180 3.553 3.960 -0.379 0.000 0.218 743 G C 1.498 176.385 174.900 -0.021 0.000 1.154 743 G CA 1.307 46.332 45.100 -0.125 0.000 0.767 743 G HN 0.502 nan 8.290 nan 0.000 0.552 744 L N -0.236 120.974 121.223 -0.023 0.000 1.976 744 L HA -0.087 4.025 4.340 -0.379 0.000 0.209 744 L C 3.155 180.068 176.870 0.073 0.000 1.071 744 L CA 1.430 56.271 54.840 0.002 0.000 0.746 744 L CB -0.446 41.586 42.059 -0.046 0.000 0.890 744 L HN 0.204 nan 8.230 nan 0.000 0.432 745 M N -0.849 118.796 119.600 0.074 0.000 2.108 745 M HA -0.210 4.043 4.480 -0.379 0.000 0.261 745 M C 2.320 178.702 176.300 0.136 0.000 1.066 745 M CA 1.474 56.838 55.300 0.107 0.000 1.107 745 M CB -0.565 32.128 32.600 0.155 0.000 1.356 745 M HN 0.100 nan 8.290 nan 0.000 0.406 746 V N -0.145 119.839 119.914 0.117 0.000 2.343 746 V HA -0.261 3.632 4.120 -0.379 0.000 0.247 746 V C 2.142 178.372 176.094 0.228 0.000 1.051 746 V CA 1.834 64.216 62.300 0.136 0.000 1.036 746 V CB -0.767 31.097 31.823 0.068 0.000 0.654 746 V HN 0.328 nan 8.190 nan 0.000 0.451 747 F N 1.399 121.417 119.950 0.113 0.000 2.075 747 F HA -0.129 4.170 4.527 -0.381 0.000 0.297 747 F C 2.335 178.347 175.800 0.354 0.000 1.113 747 F CA 1.434 59.582 58.000 0.247 0.000 1.218 747 F CB -0.716 38.386 39.000 0.169 0.000 0.984 747 F HN 0.078 nan 8.300 nan 0.000 0.472 748 A N 0.431 123.444 122.820 0.322 0.000 1.933 748 A HA -0.220 3.873 4.320 -0.379 0.000 0.218 748 A C 2.327 179.990 177.584 0.131 0.000 1.175 748 A CA 1.757 53.954 52.037 0.266 0.000 0.628 748 A CB -0.879 18.225 19.000 0.173 0.000 0.814 748 A HN 0.513 nan 8.150 nan 0.000 0.444 749 M N 0.182 119.852 119.600 0.116 0.000 2.086 749 M HA -0.122 4.131 4.480 -0.379 0.000 0.261 749 M C 2.101 178.394 176.300 -0.012 0.000 1.067 749 M CA 2.169 57.501 55.300 0.053 0.000 1.116 749 M CB -1.490 31.155 32.600 0.074 0.000 1.348 749 M HN 0.377 nan 8.290 nan 0.000 0.407 750 G N -0.163 108.670 108.800 0.055 0.000 2.440 750 G HA2 -0.296 3.437 3.960 -0.379 0.000 0.218 750 G HA3 -0.296 3.437 3.960 -0.379 0.000 0.218 750 G C 1.481 176.377 174.900 -0.006 0.000 1.154 750 G CA 0.773 45.942 45.100 0.114 0.000 0.767 750 G HN 0.723 nan 8.290 nan 0.000 0.552 751 W N 1.702 122.669 121.300 -0.555 0.000 2.333 751 W HA -0.113 4.318 4.660 -0.381 0.000 0.316 751 W C 2.645 178.833 176.519 -0.552 0.000 1.215 751 W CA 1.469 58.193 57.345 -1.035 0.000 1.278 751 W CB -0.149 28.369 29.460 -1.570 0.000 1.154 751 W HN 0.182 nan 8.180 nan 0.000 0.486 752 R N 0.297 120.593 120.500 -0.341 0.000 2.080 752 R HA -0.163 3.949 4.340 -0.379 0.000 0.236 752 R C 2.404 178.430 176.300 -0.457 0.000 1.137 752 R CA 2.209 58.068 56.100 -0.401 0.000 0.943 752 R CB -1.039 29.167 30.300 -0.158 0.000 0.846 752 R HN 0.067 nan 8.270 nan 0.000 0.431 753 S N 0.825 116.375 115.700 -0.251 0.000 2.402 753 S HA -0.179 4.064 4.470 -0.379 0.000 0.233 753 S C 1.518 175.985 174.600 -0.222 0.000 1.030 753 S CA 1.421 59.513 58.200 -0.181 0.000 1.003 753 S CB -0.327 62.801 63.200 -0.120 0.000 0.813 753 S HN 0.331 nan 8.310 nan 0.000 0.477 754 F N 2.879 122.565 119.950 -0.440 0.000 2.187 754 F HA -0.047 4.254 4.527 -0.375 0.000 0.295 754 F C 2.463 177.913 175.800 -0.582 0.000 1.091 754 F CA 1.708 59.424 58.000 -0.474 0.000 1.308 754 F CB -0.953 37.727 39.000 -0.532 0.000 1.030 754 F HN 0.253 nan 8.300 nan 0.000 0.487 755 T N -2.417 111.438 114.554 -1.165 0.000 3.081 755 T HA 0.106 4.228 4.350 -0.379 0.000 0.250 755 T C 1.317 175.564 174.700 -0.756 0.000 1.100 755 T CA 0.637 62.033 62.100 -1.172 0.000 1.038 755 T CB -0.316 67.838 68.868 -1.191 0.000 0.962 755 T HN 0.180 nan 8.240 nan 0.000 0.516 756 N N 1.112 119.411 118.700 -0.669 0.000 2.510 756 N HA 0.145 4.658 4.740 -0.379 0.000 0.186 756 N C 1.151 176.424 175.510 -0.395 0.000 1.051 756 N CA 1.137 53.825 53.050 -0.604 0.000 0.877 756 N CB 1.141 39.014 38.487 -1.023 0.000 1.183 756 N HN 0.488 nan 8.380 nan 0.000 0.443 757 V N -2.340 117.386 119.914 -0.314 0.000 3.070 757 V HA 0.396 4.289 4.120 -0.379 0.000 0.355 757 V C 0.060 176.066 176.094 -0.146 0.000 1.400 757 V CA -0.520 61.680 62.300 -0.168 0.000 1.170 757 V CB -0.417 31.374 31.823 -0.053 0.000 1.169 757 V HN 0.151 nan 8.190 nan 0.000 0.554 758 N N 1.706 120.274 118.700 -0.221 0.000 2.727 758 N HA -0.276 4.237 4.740 -0.379 0.000 0.249 758 N C 0.649 176.142 175.510 -0.028 0.000 1.048 758 N CA 1.099 54.066 53.050 -0.138 0.000 0.714 758 N CB -1.381 37.051 38.487 -0.092 0.000 0.959 758 N HN 0.999 nan 8.380 nan 0.000 0.544 759 S N -2.901 112.776 115.700 -0.037 0.000 3.143 759 S HA -0.330 3.913 4.470 -0.379 0.000 0.291 759 S C 1.390 175.981 174.600 -0.015 0.000 1.294 759 S CA 1.418 59.611 58.200 -0.010 0.000 1.115 759 S CB -0.865 62.351 63.200 0.027 0.000 1.318 759 S HN 0.720 nan 8.310 nan 0.000 0.685 760 R N -0.140 120.351 120.500 -0.015 0.000 2.091 760 R HA 0.100 4.213 4.340 -0.379 0.000 0.238 760 R C 1.005 177.300 176.300 -0.007 0.000 1.136 760 R CA 1.450 57.550 56.100 -0.001 0.000 0.959 760 R CB -0.027 30.273 30.300 0.000 0.000 0.856 760 R HN 0.527 nan 8.270 nan 0.000 0.437 761 M N -0.678 118.912 119.600 -0.018 0.000 2.667 761 M HA 0.329 4.582 4.480 -0.379 0.000 0.286 761 M C -1.101 175.150 176.300 -0.081 0.000 1.270 761 M CA -0.897 54.390 55.300 -0.022 0.000 0.826 761 M CB 2.377 34.989 32.600 0.020 0.000 1.743 761 M HN -0.155 nan 8.290 nan 0.000 0.460 762 L N 1.683 122.813 121.223 -0.155 0.000 2.325 762 L HA 0.203 4.316 4.340 -0.379 0.000 0.284 762 L C -1.005 175.595 176.870 -0.450 0.000 1.089 762 L CA -0.183 54.400 54.840 -0.428 0.000 0.836 762 L CB -0.098 41.508 42.059 -0.755 0.000 1.184 762 L HN 0.568 nan 8.230 nan 0.000 0.444 763 Y N 4.023 124.067 120.300 -0.428 0.000 2.736 763 Y HA 0.142 4.465 4.550 -0.380 0.000 0.339 763 Y C 0.766 176.508 175.900 -0.264 0.000 1.301 763 Y CA -0.277 57.658 58.100 -0.275 0.000 1.676 763 Y CB -0.137 38.204 38.460 -0.199 0.000 1.725 763 Y HN 0.467 nan 8.280 nan 0.000 0.466 764 F N 1.904 121.737 119.950 -0.195 0.000 2.102 764 F HA 0.040 4.342 4.527 -0.376 0.000 0.298 764 F C 1.450 177.147 175.800 -0.172 0.000 1.105 764 F CA 1.138 59.020 58.000 -0.197 0.000 1.239 764 F CB -0.460 38.337 39.000 -0.337 0.000 0.991 764 F HN 0.362 nan 8.300 nan 0.000 0.474 765 A N -1.932 120.803 122.820 -0.142 0.000 2.604 765 A HA 0.537 4.629 4.320 -0.379 0.000 0.295 765 A C -2.136 175.159 177.584 -0.481 0.000 1.067 765 A CA -1.080 50.846 52.037 -0.185 0.000 0.683 765 A CB 0.502 19.463 19.000 -0.065 0.000 1.281 765 A HN -0.125 nan 8.150 nan 0.000 0.407 766 P HA -0.149 nan 4.420 nan 0.000 0.220 766 P C 0.436 177.639 177.300 -0.161 0.000 1.144 766 P CA 1.918 64.890 63.100 -0.214 0.000 0.800 766 P CB 0.190 31.924 31.700 0.058 0.000 0.772 767 D N -2.333 118.004 120.400 -0.105 0.000 2.398 767 D HA 0.076 4.488 4.640 -0.379 0.000 0.210 767 D C 0.278 176.576 176.300 -0.004 0.000 1.094 767 D CA 0.030 54.018 54.000 -0.019 0.000 0.839 767 D CB -0.017 40.801 40.800 0.031 0.000 0.963 767 D HN 0.123 nan 8.370 nan 0.000 0.506 768 L N 1.659 122.831 121.223 -0.086 0.000 2.502 768 L HA 0.288 4.401 4.340 -0.379 0.000 0.249 768 L C -1.435 175.440 176.870 0.008 0.000 1.446 768 L CA -0.674 54.137 54.840 -0.048 0.000 0.887 768 L CB 1.310 43.330 42.059 -0.066 0.000 1.126 768 L HN -0.264 nan 8.230 nan 0.000 0.509 769 V N 2.383 122.297 119.914 -0.001 0.000 2.439 769 V HA 0.421 4.313 4.120 -0.379 0.000 0.282 769 V C -0.208 176.074 176.094 0.313 0.000 1.039 769 V CA -0.340 61.971 62.300 0.017 0.000 0.913 769 V CB 1.352 33.121 31.823 -0.089 0.000 0.983 769 V HN 0.252 nan 8.190 nan 0.000 0.460 770 F N 4.783 124.714 119.950 -0.033 0.000 2.404 770 F HA 0.481 4.780 4.527 -0.381 0.000 0.354 770 F C 0.480 176.277 175.800 -0.006 0.000 1.122 770 F CA -1.360 56.651 58.000 0.019 0.000 1.080 770 F CB 1.250 40.310 39.000 0.099 0.000 1.131 770 F HN 0.699 nan 8.300 nan 0.000 0.471 771 N N 1.249 120.006 118.700 0.095 0.000 2.563 771 N HA 0.218 4.730 4.740 -0.379 0.000 0.288 771 N C 0.734 176.295 175.510 0.085 0.000 1.246 771 N CA -0.595 52.503 53.050 0.081 0.000 0.946 771 N CB 0.465 39.001 38.487 0.082 0.000 1.213 771 N HN 0.311 nan 8.380 nan 0.000 0.578 772 E N -0.520 119.747 120.200 0.111 0.000 2.114 772 E HA -0.260 3.863 4.350 -0.379 0.000 0.199 772 E C 1.290 178.018 176.600 0.214 0.000 1.008 772 E CA 1.470 57.972 56.400 0.170 0.000 0.810 772 E CB -0.476 29.328 29.700 0.173 0.000 0.739 772 E HN 0.703 nan 8.360 nan 0.000 0.456 773 Y N 1.416 121.747 120.300 0.052 0.000 2.089 773 Y HA -0.186 4.136 4.550 -0.380 0.000 0.282 773 Y C 2.432 178.342 175.900 0.016 0.000 1.139 773 Y CA 1.983 60.106 58.100 0.039 0.000 1.123 773 Y CB -0.307 38.152 38.460 -0.002 0.000 0.980 773 Y HN -0.094 nan 8.280 nan 0.000 0.493 774 R N -0.443 119.935 120.500 -0.203 0.000 2.127 774 R HA -0.202 3.911 4.340 -0.379 0.000 0.238 774 R C 2.345 178.339 176.300 -0.510 0.000 1.134 774 R CA 1.876 57.633 56.100 -0.572 0.000 0.975 774 R CB -0.383 29.390 30.300 -0.879 0.000 0.865 774 R HN 0.454 nan 8.270 nan 0.000 0.447 775 M N -1.267 118.238 119.600 -0.157 0.000 2.213 775 M HA -0.185 4.068 4.480 -0.379 0.000 0.263 775 M C 2.019 178.425 176.300 0.175 0.000 1.062 775 M CA 1.541 56.882 55.300 0.068 0.000 1.105 775 M CB -0.240 32.366 32.600 0.011 0.000 1.385 775 M HN 0.244 nan 8.290 nan 0.000 0.417 776 H N 0.050 119.170 119.070 0.084 0.000 2.384 776 H HA -0.032 4.296 4.556 -0.380 0.000 0.300 776 H C 1.925 177.217 175.328 -0.060 0.000 1.057 776 H CA 1.491 57.580 56.048 0.068 0.000 1.370 776 H CB 0.289 30.041 29.762 -0.017 0.000 1.417 776 H HN -0.058 nan 8.280 nan 0.000 0.527 777 K N 0.377 120.662 120.400 -0.191 0.000 2.147 777 K HA -0.086 4.007 4.320 -0.379 0.000 0.205 777 K C 2.214 178.824 176.600 0.018 0.000 1.049 777 K CA 1.218 57.388 56.287 -0.196 0.000 0.936 777 K CB -0.260 32.005 32.500 -0.393 0.000 0.722 777 K HN 0.445 nan 8.250 nan 0.000 0.446 778 S N 0.007 115.725 115.700 0.030 0.000 2.547 778 S HA -0.055 4.188 4.470 -0.379 0.000 0.235 778 S C 0.401 175.244 174.600 0.406 0.000 0.980 778 S CA 0.325 58.675 58.200 0.251 0.000 0.941 778 S CB -0.359 63.014 63.200 0.287 0.000 0.763 778 S HN 0.327 nan 8.310 nan 0.000 0.532 779 R N 0.266 120.861 120.500 0.158 0.000 3.651 779 R HA -0.156 3.957 4.340 -0.379 0.000 0.292 779 R C -0.160 176.197 176.300 0.095 0.000 1.161 779 R CA 1.333 57.481 56.100 0.080 0.000 0.787 779 R CB -2.365 27.960 30.300 0.043 0.000 1.249 779 R HN 0.859 nan 8.270 nan 0.000 0.476 780 M N -4.441 115.141 119.600 -0.029 0.000 4.981 780 M HA 0.170 4.423 4.480 -0.379 0.000 0.584 780 M C 0.151 176.417 176.300 -0.058 0.000 2.270 780 M CA -0.658 54.497 55.300 -0.242 0.000 0.414 780 M CB 0.218 32.372 32.600 -0.744 0.000 1.445 780 M HN 0.003 nan 8.290 nan 0.000 0.634 781 Y N 2.388 122.645 120.300 -0.071 0.000 2.114 781 Y HA -0.225 4.097 4.550 -0.381 0.000 0.284 781 Y C 2.593 178.482 175.900 -0.019 0.000 1.143 781 Y CA 3.145 61.238 58.100 -0.011 0.000 1.135 781 Y CB -0.006 38.471 38.460 0.029 0.000 0.980 781 Y HN 0.709 nan 8.280 nan 0.000 0.499 782 S N -0.030 115.794 115.700 0.207 0.000 2.365 782 S HA -0.352 3.891 4.470 -0.379 0.000 0.225 782 S C 1.782 176.363 174.600 -0.032 0.000 1.039 782 S CA 1.737 60.002 58.200 0.110 0.000 1.033 782 S CB -0.902 62.368 63.200 0.117 0.000 0.887 782 S HN 0.596 nan 8.310 nan 0.000 0.447 783 Q N 0.543 120.305 119.800 -0.065 0.000 2.135 783 Q HA -0.005 4.107 4.340 -0.379 0.000 0.204 783 Q C 2.478 178.413 176.000 -0.108 0.000 0.981 783 Q CA 1.730 57.478 55.803 -0.091 0.000 0.856 783 Q CB -1.016 27.629 28.738 -0.155 0.000 0.902 783 Q HN 0.715 nan 8.270 nan 0.000 0.425 784 C N -0.904 118.311 119.300 -0.141 0.000 2.440 784 C HA -0.060 4.173 4.460 -0.379 0.000 0.278 784 C C 2.559 177.393 174.990 -0.261 0.000 1.295 784 C CA 0.338 59.262 59.018 -0.156 0.000 1.738 784 C CB -0.771 26.879 27.740 -0.150 0.000 1.987 784 C HN 0.353 nan 8.230 nan 0.000 0.492 785 V N 1.217 120.923 119.914 -0.348 0.000 2.287 785 V HA -0.264 3.629 4.120 -0.379 0.000 0.248 785 V C 2.585 178.352 176.094 -0.546 0.000 1.053 785 V CA 1.982 64.011 62.300 -0.452 0.000 1.027 785 V CB -0.689 30.951 31.823 -0.306 0.000 0.646 785 V HN 0.516 nan 8.190 nan 0.000 0.447 786 R N -0.726 119.628 120.500 -0.242 0.000 2.096 786 R HA -0.103 4.010 4.340 -0.379 0.000 0.235 786 R C 2.337 178.595 176.300 -0.070 0.000 1.127 786 R CA 1.595 57.658 56.100 -0.061 0.000 0.968 786 R CB -0.392 29.926 30.300 0.029 0.000 0.861 786 R HN 0.453 nan 8.270 nan 0.000 0.440 787 M N -0.168 119.369 119.600 -0.104 0.000 2.159 787 M HA -0.169 4.083 4.480 -0.379 0.000 0.263 787 M C 2.461 178.697 176.300 -0.108 0.000 1.063 787 M CA 1.535 56.789 55.300 -0.077 0.000 1.110 787 M CB -0.239 32.319 32.600 -0.070 0.000 1.374 787 M HN 0.091 nan 8.290 nan 0.000 0.411 788 R N -0.632 119.759 120.500 -0.182 0.000 2.090 788 R HA -0.141 3.972 4.340 -0.379 0.000 0.228 788 R C 2.084 178.327 176.300 -0.094 0.000 1.110 788 R CA 1.263 57.264 56.100 -0.164 0.000 0.973 788 R CB -0.131 30.041 30.300 -0.213 0.000 0.869 788 R HN 0.381 nan 8.270 nan 0.000 0.440 789 H N 0.588 119.620 119.070 -0.064 0.000 2.352 789 H HA -0.161 4.179 4.556 -0.360 0.000 0.299 789 H C 1.942 177.155 175.328 -0.191 0.000 1.097 789 H CA 1.543 57.554 56.048 -0.062 0.000 1.311 789 H CB -0.326 29.439 29.762 0.006 0.000 1.377 789 H HN 0.193 nan 8.280 nan 0.000 0.504 790 L N 0.081 121.279 121.223 -0.041 0.000 2.083 790 L HA -0.121 3.991 4.340 -0.379 0.000 0.209 790 L C 2.590 179.263 176.870 -0.327 0.000 1.083 790 L CA 1.736 56.466 54.840 -0.183 0.000 0.752 790 L CB -0.806 41.210 42.059 -0.072 0.000 0.899 790 L HN 0.107 nan 8.230 nan 0.000 0.433 791 S N -0.995 114.622 115.700 -0.138 0.000 2.356 791 S HA -0.244 3.999 4.470 -0.379 0.000 0.223 791 S C 1.935 176.429 174.600 -0.178 0.000 1.032 791 S CA 1.607 59.803 58.200 -0.005 0.000 1.005 791 S CB -0.251 62.943 63.200 -0.012 0.000 0.867 791 S HN 0.699 nan 8.310 nan 0.000 0.449 792 Q N 0.275 119.890 119.800 -0.309 0.000 2.170 792 Q HA -0.114 3.999 4.340 -0.379 0.000 0.203 792 Q C 2.127 177.408 176.000 -1.199 0.000 0.976 792 Q CA 1.224 56.691 55.803 -0.561 0.000 0.858 792 Q CB -0.216 28.307 28.738 -0.359 0.000 0.907 792 Q HN 0.496 nan 8.270 nan 0.000 0.433 793 E N 0.566 120.097 120.200 -1.116 0.000 2.097 793 E HA -0.188 3.935 4.350 -0.379 0.000 0.196 793 E C 1.666 177.751 176.600 -0.858 0.000 1.000 793 E CA 1.097 56.844 56.400 -1.088 0.000 0.804 793 E CB -0.310 28.958 29.700 -0.721 0.000 0.740 793 E HN 0.379 nan 8.360 nan 0.000 0.454 794 F N 0.524 120.047 119.950 -0.711 0.000 2.373 794 F HA -0.096 4.207 4.527 -0.374 0.000 0.300 794 F C 2.245 177.350 175.800 -1.159 0.000 1.080 794 F CA 1.082 58.589 58.000 -0.823 0.000 1.417 794 F CB -0.714 37.681 39.000 -1.009 0.000 1.070 794 F HN 0.056 nan 8.300 nan 0.000 0.546 795 G N -0.706 107.546 108.800 -0.914 0.000 2.557 795 G HA2 -0.133 3.600 3.960 -0.379 0.000 0.213 795 G HA3 -0.133 3.600 3.960 -0.379 0.000 0.213 795 G C 1.294 176.104 174.900 -0.151 0.000 1.221 795 G CA 0.348 45.135 45.100 -0.522 0.000 0.832 795 G HN 0.258 nan 8.290 nan 0.000 0.556 796 W N 1.036 122.292 121.300 -0.073 0.000 2.342 796 W HA 0.061 4.708 4.660 -0.021 0.000 0.297 796 W C 2.135 178.641 176.519 -0.022 0.000 1.213 796 W CA 0.196 57.521 57.345 -0.032 0.000 1.251 796 W CB -1.367 28.071 29.460 -0.037 0.000 1.136 796 W HN 0.120 nan 8.180 nan 0.000 0.526 797 L N 0.364 121.643 121.223 0.094 0.000 2.610 797 L HA -0.020 4.092 4.340 -0.379 0.000 0.232 797 L C 0.903 177.819 176.870 0.077 0.000 1.149 797 L CA 0.497 55.380 54.840 0.072 0.000 0.872 797 L CB -0.890 41.171 42.059 0.005 0.000 0.992 797 L HN 0.010 nan 8.230 nan 0.000 0.447 798 Q N 0.966 120.803 119.800 0.062 0.000 2.423 798 Q HA -0.213 3.900 4.340 -0.379 0.000 0.332 798 Q C -0.355 175.737 176.000 0.153 0.000 1.355 798 Q CA 0.190 56.058 55.803 0.109 0.000 0.947 798 Q CB -1.084 27.727 28.738 0.122 0.000 1.189 798 Q HN 0.305 nan 8.270 nan 0.000 0.418 799 I N 1.598 122.274 120.570 0.177 0.000 2.587 799 I HA 0.002 3.945 4.170 -0.379 0.000 0.284 799 I C 1.559 177.900 176.117 0.372 0.000 1.134 799 I CA 0.754 62.228 61.300 0.290 0.000 1.410 799 I CB -0.076 38.194 38.000 0.451 0.000 1.392 799 I HN 0.224 nan 8.210 nan 0.000 0.545 800 T N 4.544 119.266 114.554 0.280 0.000 2.904 800 T HA 0.281 4.404 4.350 -0.379 0.000 0.290 800 T C -1.727 173.115 174.700 0.236 0.000 1.018 800 T CA -1.655 60.606 62.100 0.268 0.000 1.075 800 T CB 1.257 70.235 68.868 0.183 0.000 0.986 800 T HN 0.310 nan 8.240 nan 0.000 0.523 801 P HA -0.137 nan 4.420 nan 0.000 0.217 801 P C 1.465 178.812 177.300 0.078 0.000 1.148 801 P CA 1.056 64.227 63.100 0.118 0.000 0.828 801 P CB 0.058 31.872 31.700 0.190 0.000 0.783 802 Q N -0.362 119.503 119.800 0.108 0.000 2.046 802 Q HA -0.137 3.976 4.340 -0.379 0.000 0.200 802 Q C 2.072 178.138 176.000 0.110 0.000 0.975 802 Q CA 1.531 57.395 55.803 0.102 0.000 0.836 802 Q CB -0.880 27.924 28.738 0.110 0.000 0.896 802 Q HN 0.398 nan 8.270 nan 0.000 0.428 803 E N -0.360 119.920 120.200 0.132 0.000 2.077 803 E HA -0.177 3.946 4.350 -0.379 0.000 0.193 803 E C 1.623 178.316 176.600 0.155 0.000 0.989 803 E CA 0.924 57.416 56.400 0.153 0.000 0.800 803 E CB -0.255 29.552 29.700 0.177 0.000 0.746 803 E HN 0.282 nan 8.360 nan 0.000 0.452 804 F N 1.772 121.673 119.950 -0.082 0.000 2.046 804 F HA -0.221 4.078 4.527 -0.380 0.000 0.297 804 F C 1.898 177.661 175.800 -0.061 0.000 1.123 804 F CA 1.482 59.357 58.000 -0.209 0.000 1.199 804 F CB -0.447 37.913 39.000 -1.065 0.000 0.972 804 F HN -0.099 nan 8.300 nan 0.000 0.474 805 L N -0.448 120.567 121.223 -0.347 0.000 2.013 805 L HA -0.331 3.782 4.340 -0.379 0.000 0.212 805 L C 2.886 179.700 176.870 -0.094 0.000 1.073 805 L CA 1.686 56.340 54.840 -0.309 0.000 0.753 805 L CB -1.218 40.802 42.059 -0.065 0.000 0.890 805 L HN 0.459 nan 8.230 nan 0.000 0.432 806 C N -0.071 119.261 119.300 0.052 0.000 2.446 806 C HA -0.152 4.081 4.460 -0.379 0.000 0.277 806 C C 2.943 178.032 174.990 0.165 0.000 1.275 806 C CA 0.709 59.856 59.018 0.215 0.000 1.727 806 C CB -0.465 27.435 27.740 0.266 0.000 2.010 806 C HN 0.435 nan 8.230 nan 0.000 0.486 807 M N 0.232 119.875 119.600 0.072 0.000 2.117 807 M HA -0.168 4.084 4.480 -0.379 0.000 0.262 807 M C 2.321 178.511 176.300 -0.184 0.000 1.065 807 M CA 2.026 57.320 55.300 -0.010 0.000 1.114 807 M CB -0.625 32.008 32.600 0.054 0.000 1.361 807 M HN 0.414 nan 8.290 nan 0.000 0.408 808 K N 0.578 120.846 120.400 -0.221 0.000 2.063 808 K HA -0.160 3.932 4.320 -0.379 0.000 0.208 808 K C 1.912 178.480 176.600 -0.053 0.000 1.048 808 K CA 1.630 57.754 56.287 -0.271 0.000 0.928 808 K CB -0.120 32.127 32.500 -0.422 0.000 0.713 808 K HN 0.275 nan 8.250 nan 0.000 0.442 809 A N 0.995 123.911 122.820 0.160 0.000 1.902 809 A HA -0.136 3.957 4.320 -0.379 0.000 0.217 809 A C 1.993 179.651 177.584 0.123 0.000 1.181 809 A CA 1.225 53.457 52.037 0.326 0.000 0.623 809 A CB -0.578 18.678 19.000 0.428 0.000 0.818 809 A HN 0.377 nan 8.150 nan 0.000 0.443 810 L N -0.555 120.777 121.223 0.181 0.000 2.353 810 L HA 0.002 4.115 4.340 -0.379 0.000 0.220 810 L C 2.061 178.976 176.870 0.075 0.000 1.133 810 L CA 1.153 56.124 54.840 0.218 0.000 0.798 810 L CB -0.435 41.758 42.059 0.223 0.000 0.922 810 L HN 0.407 nan 8.230 nan 0.000 0.445 811 L N -1.784 119.399 121.223 -0.066 0.000 2.217 811 L HA -0.147 3.966 4.340 -0.379 0.000 0.211 811 L C 2.200 179.002 176.870 -0.115 0.000 1.107 811 L CA 0.336 55.096 54.840 -0.133 0.000 0.783 811 L CB -0.225 41.687 42.059 -0.246 0.000 0.919 811 L HN 0.313 nan 8.230 nan 0.000 0.442 812 L N -0.706 120.386 121.223 -0.217 0.000 2.201 812 L HA -0.128 3.984 4.340 -0.379 0.000 0.212 812 L C 0.974 177.615 176.870 -0.381 0.000 1.105 812 L CA 1.760 56.378 54.840 -0.370 0.000 0.775 812 L CB -0.248 41.392 42.059 -0.699 0.000 0.913 812 L HN 0.064 nan 8.230 nan 0.000 0.440 813 F N -1.361 118.637 119.950 0.081 0.000 2.925 813 F HA 0.327 4.626 4.527 -0.379 0.000 0.302 813 F C 1.451 177.367 175.800 0.194 0.000 1.189 813 F CA -0.187 57.930 58.000 0.194 0.000 1.346 813 F CB -0.490 38.354 39.000 -0.260 0.000 0.954 813 F HN -0.093 nan 8.300 nan 0.000 0.506 814 S N 0.654 116.463 115.700 0.181 0.000 2.593 814 S HA 0.391 4.634 4.470 -0.379 0.000 0.236 814 S C 0.085 174.674 174.600 -0.018 0.000 0.991 814 S CA -0.111 58.105 58.200 0.028 0.000 0.963 814 S CB 0.219 63.367 63.200 -0.087 0.000 0.865 814 S HN 0.370 nan 8.310 nan 0.000 0.488 815 I N 2.029 122.635 120.570 0.061 0.000 2.667 815 I HA 0.473 4.416 4.170 -0.379 0.000 0.288 815 I C -1.825 174.267 176.117 -0.042 0.000 1.267 815 I CA -0.859 60.428 61.300 -0.023 0.000 1.055 815 I CB 1.245 39.234 38.000 -0.019 0.000 1.294 815 I HN 0.167 nan 8.210 nan 0.000 0.429 816 I N 4.979 125.447 120.570 -0.169 0.000 3.195 816 I HA 0.720 4.662 4.170 -0.379 0.000 0.313 816 I C -2.888 173.038 176.117 -0.318 0.000 1.237 816 I CA -2.368 58.779 61.300 -0.257 0.000 0.963 816 I CB 2.254 40.041 38.000 -0.355 0.000 1.278 816 I HN 0.210 nan 8.210 nan 0.000 0.460 817 P HA 0.066 nan 4.420 nan 0.000 0.271 817 P C 0.908 178.111 177.300 -0.161 0.000 1.216 817 P CA -0.133 62.817 63.100 -0.250 0.000 0.776 817 P CB 1.699 33.301 31.700 -0.163 0.000 0.881 818 V N 1.730 121.565 119.914 -0.131 0.000 2.568 818 V HA -0.211 3.682 4.120 -0.379 0.000 0.253 818 V C 1.619 177.672 176.094 -0.067 0.000 1.072 818 V CA 2.441 64.690 62.300 -0.086 0.000 1.084 818 V CB -1.434 30.348 31.823 -0.068 0.000 0.676 818 V HN 0.653 nan 8.190 nan 0.000 0.469 819 D N -0.048 120.311 120.400 -0.069 0.000 2.434 819 D HA 0.328 4.741 4.640 -0.379 0.000 0.232 819 D C 0.915 177.182 176.300 -0.054 0.000 1.166 819 D CA 0.530 54.500 54.000 -0.051 0.000 0.830 819 D CB -0.221 40.554 40.800 -0.043 0.000 0.960 819 D HN 0.452 nan 8.370 nan 0.000 0.497 820 G N -0.229 108.528 108.800 -0.073 0.000 2.916 820 G HA2 -0.211 3.522 3.960 -0.379 0.000 0.533 820 G HA3 -0.211 3.522 3.960 -0.379 0.000 0.533 820 G C -0.340 174.506 174.900 -0.089 0.000 1.516 820 G CA -0.163 44.888 45.100 -0.082 0.000 0.944 820 G HN 0.350 nan 8.290 nan 0.000 0.555 821 L N -0.145 121.013 121.223 -0.110 0.000 2.642 821 L HA 0.493 4.605 4.340 -0.379 0.000 0.229 821 L C 2.113 178.944 176.870 -0.065 0.000 1.179 821 L CA -0.320 54.463 54.840 -0.095 0.000 0.834 821 L CB 0.353 42.330 42.059 -0.137 0.000 1.515 821 L HN 0.718 nan 8.230 nan 0.000 0.512 822 K N 0.594 120.941 120.400 -0.088 0.000 2.063 822 K HA -0.168 3.925 4.320 -0.379 0.000 0.208 822 K C 0.518 177.105 176.600 -0.022 0.000 1.048 822 K CA 1.509 57.727 56.287 -0.116 0.000 0.928 822 K CB -0.056 32.256 32.500 -0.313 0.000 0.713 822 K HN 0.503 nan 8.250 nan 0.000 0.442 823 N N 0.115 118.834 118.700 0.032 0.000 2.727 823 N HA 0.094 4.607 4.740 -0.379 0.000 0.252 823 N C -0.136 175.464 175.510 0.150 0.000 1.283 823 N CA -0.157 52.951 53.050 0.097 0.000 0.782 823 N CB 0.642 39.205 38.487 0.126 0.000 1.199 823 N HN -0.010 nan 8.380 nan 0.000 0.520 824 Q N 1.191 121.054 119.800 0.106 0.000 2.096 824 Q HA -0.119 3.993 4.340 -0.379 0.000 0.204 824 Q C 1.001 177.119 176.000 0.196 0.000 0.982 824 Q CA 1.205 57.090 55.803 0.137 0.000 0.850 824 Q CB 0.163 28.941 28.738 0.067 0.000 0.901 824 Q HN 0.507 nan 8.270 nan 0.000 0.422 825 K N 0.006 120.495 120.400 0.148 0.000 2.052 825 K HA -0.190 3.903 4.320 -0.379 0.000 0.215 825 K C 2.017 178.696 176.600 0.132 0.000 1.053 825 K CA 1.234 57.593 56.287 0.121 0.000 0.934 825 K CB -0.818 31.747 32.500 0.108 0.000 0.717 825 K HN 0.203 nan 8.250 nan 0.000 0.450 826 F N 0.390 120.384 119.950 0.073 0.000 2.113 826 F HA -0.167 4.133 4.527 -0.379 0.000 0.297 826 F C 2.342 178.177 175.800 0.058 0.000 1.103 826 F CA 1.117 59.148 58.000 0.053 0.000 1.248 826 F CB -0.418 38.615 39.000 0.055 0.000 0.999 826 F HN -0.020 nan 8.300 nan 0.000 0.475 827 F N 1.259 121.333 119.950 0.208 0.000 2.120 827 F HA -0.285 4.015 4.527 -0.379 0.000 0.300 827 F C 2.251 178.042 175.800 -0.016 0.000 1.095 827 F CA 2.133 60.199 58.000 0.109 0.000 1.249 827 F CB -0.604 38.473 39.000 0.128 0.000 0.995 827 F HN -0.034 nan 8.300 nan 0.000 0.480 828 D N 0.042 120.534 120.400 0.153 0.000 2.144 828 D HA -0.204 4.209 4.640 -0.379 0.000 0.199 828 D C 2.187 178.397 176.300 -0.150 0.000 0.984 828 D CA 1.368 55.378 54.000 0.017 0.000 0.834 828 D CB -0.424 40.421 40.800 0.075 0.000 0.955 828 D HN 0.489 nan 8.370 nan 0.000 0.465 829 E N 0.606 120.690 120.200 -0.192 0.000 2.112 829 E HA -0.121 4.001 4.350 -0.379 0.000 0.190 829 E C 2.231 178.636 176.600 -0.325 0.000 0.979 829 E CA 0.164 56.405 56.400 -0.265 0.000 0.814 829 E CB -0.051 29.440 29.700 -0.348 0.000 0.762 829 E HN 0.116 nan 8.360 nan 0.000 0.460 830 L N 1.879 122.865 121.223 -0.395 0.000 2.017 830 L HA -0.158 3.955 4.340 -0.379 0.000 0.208 830 L C 2.758 179.345 176.870 -0.472 0.000 1.073 830 L CA 1.938 56.550 54.840 -0.379 0.000 0.745 830 L CB -0.626 41.220 42.059 -0.354 0.000 0.894 830 L HN 0.044 nan 8.230 nan 0.000 0.432 831 R N -0.729 119.340 120.500 -0.719 0.000 2.070 831 R HA -0.234 3.879 4.340 -0.379 0.000 0.233 831 R C 2.421 178.581 176.300 -0.234 0.000 1.137 831 R CA 2.219 57.938 56.100 -0.635 0.000 0.945 831 R CB -0.509 29.427 30.300 -0.608 0.000 0.845 831 R HN 0.470 nan 8.270 nan 0.000 0.430 832 M N 0.715 120.198 119.600 -0.195 0.000 2.144 832 M HA -0.212 4.041 4.480 -0.379 0.000 0.260 832 M C 1.147 177.381 176.300 -0.110 0.000 1.067 832 M CA 2.181 57.418 55.300 -0.104 0.000 1.095 832 M CB -0.189 32.346 32.600 -0.109 0.000 1.365 832 M HN 0.206 nan 8.290 nan 0.000 0.406 833 N N -1.019 117.583 118.700 -0.164 0.000 2.381 833 N HA -0.109 4.404 4.740 -0.379 0.000 0.182 833 N C 1.100 176.434 175.510 -0.293 0.000 1.025 833 N CA 1.186 54.102 53.050 -0.224 0.000 0.888 833 N CB -0.117 38.216 38.487 -0.257 0.000 0.965 833 N HN 0.446 nan 8.380 nan 0.000 0.438 834 Y N 0.125 120.267 120.300 -0.264 0.000 2.365 834 Y HA 0.170 4.493 4.550 -0.379 0.000 0.293 834 Y C 1.736 177.587 175.900 -0.081 0.000 1.119 834 Y CA 0.501 58.489 58.100 -0.186 0.000 1.203 834 Y CB 0.050 38.464 38.460 -0.078 0.000 1.026 834 Y HN 0.063 nan 8.280 nan 0.000 0.549 835 I N -0.307 120.328 120.570 0.108 0.000 2.353 835 I HA -0.271 3.672 4.170 -0.379 0.000 0.248 835 I C 2.023 178.182 176.117 0.069 0.000 1.119 835 I CA 1.325 62.725 61.300 0.168 0.000 1.417 835 I CB -0.274 37.861 38.000 0.226 0.000 1.078 835 I HN 0.100 nan 8.210 nan 0.000 0.421 836 K N 0.447 120.817 120.400 -0.050 0.000 2.211 836 K HA -0.138 3.955 4.320 -0.379 0.000 0.203 836 K C 1.980 178.495 176.600 -0.143 0.000 1.050 836 K CA 0.868 57.092 56.287 -0.105 0.000 0.945 836 K CB 0.016 32.427 32.500 -0.148 0.000 0.732 836 K HN 0.231 nan 8.250 nan 0.000 0.451 837 E N 1.038 121.092 120.200 -0.244 0.000 2.047 837 E HA -0.177 3.946 4.350 -0.379 0.000 0.191 837 E C 2.015 178.584 176.600 -0.051 0.000 0.987 837 E CA 0.717 56.922 56.400 -0.324 0.000 0.799 837 E CB -0.305 28.900 29.700 -0.826 0.000 0.752 837 E HN 0.133 nan 8.360 nan 0.000 0.449 838 L N 2.076 123.328 121.223 0.049 0.000 2.043 838 L HA -0.206 3.906 4.340 -0.379 0.000 0.212 838 L C 1.641 178.587 176.870 0.126 0.000 1.075 838 L CA 1.919 56.844 54.840 0.141 0.000 0.752 838 L CB -0.534 41.645 42.059 0.199 0.000 0.891 838 L HN 0.000 nan 8.230 nan 0.000 0.432 839 D N -0.584 119.864 120.400 0.080 0.000 2.088 839 D HA -0.214 4.199 4.640 -0.379 0.000 0.191 839 D C 2.169 178.478 176.300 0.016 0.000 0.992 839 D CA 1.645 55.660 54.000 0.025 0.000 0.831 839 D CB -0.148 40.610 40.800 -0.070 0.000 0.973 839 D HN 0.405 nan 8.370 nan 0.000 0.447 840 R N 0.506 120.998 120.500 -0.014 0.000 2.113 840 R HA -0.162 3.951 4.340 -0.379 0.000 0.244 840 R C 2.635 178.956 176.300 0.034 0.000 1.142 840 R CA 0.905 57.002 56.100 -0.006 0.000 0.953 840 R CB -0.609 29.672 30.300 -0.032 0.000 0.860 840 R HN 0.319 nan 8.270 nan 0.000 0.438 841 I N 0.753 121.361 120.570 0.063 0.000 2.127 841 I HA -0.304 3.639 4.170 -0.379 0.000 0.241 841 I C 2.453 178.624 176.117 0.090 0.000 1.075 841 I CA 1.505 62.861 61.300 0.093 0.000 1.334 841 I CB -0.348 37.730 38.000 0.129 0.000 1.040 841 I HN 0.120 nan 8.210 nan 0.000 0.405 842 I N 0.846 121.475 120.570 0.099 0.000 2.226 842 I HA -0.230 3.712 4.170 -0.379 0.000 0.245 842 I C 2.043 178.205 176.117 0.076 0.000 1.100 842 I CA 1.237 62.599 61.300 0.104 0.000 1.374 842 I CB -0.349 37.734 38.000 0.139 0.000 1.057 842 I HN 0.166 nan 8.210 nan 0.000 0.413 843 A N -1.291 121.560 122.820 0.053 0.000 2.579 843 A HA 0.109 4.202 4.320 -0.379 0.000 0.273 843 A C 1.449 179.052 177.584 0.032 0.000 1.363 843 A CA -0.100 51.958 52.037 0.034 0.000 0.953 843 A CB -0.700 18.306 19.000 0.010 0.000 1.034 843 A HN 0.534 nan 8.150 nan 0.000 0.536 844 C N -1.605 117.721 119.300 0.044 0.000 3.183 844 C HA 0.383 4.616 4.460 -0.379 0.000 0.285 844 C C 1.801 176.818 174.990 0.045 0.000 1.313 844 C CA 0.532 59.575 59.018 0.042 0.000 1.711 844 C CB -0.340 27.430 27.740 0.051 0.000 2.135 844 C HN 0.706 nan 8.230 nan 0.000 0.651 845 K N -0.138 120.291 120.400 0.049 0.000 2.603 845 K HA 0.312 4.405 4.320 -0.379 0.000 0.205 845 K C 0.729 177.356 176.600 0.045 0.000 1.500 845 K CA 0.052 56.368 56.287 0.049 0.000 1.059 845 K CB -0.072 32.464 32.500 0.059 0.000 1.416 845 K HN 0.035 nan 8.250 nan 0.000 0.562 846 R N 0.661 121.189 120.500 0.047 0.000 2.944 846 R HA 0.071 4.184 4.340 -0.379 0.000 0.279 846 R C 0.630 176.950 176.300 0.032 0.000 1.048 846 R CA 0.917 57.043 56.100 0.043 0.000 1.196 846 R CB 0.309 30.636 30.300 0.045 0.000 1.134 846 R HN 0.050 nan 8.270 nan 0.000 0.525 847 K N -0.980 119.437 120.400 0.029 0.000 2.598 847 K HA 0.250 4.342 4.320 -0.379 0.000 0.214 847 K C -0.693 175.918 176.600 0.019 0.000 1.575 847 K CA 0.103 56.403 56.287 0.022 0.000 1.042 847 K CB 0.538 33.052 32.500 0.022 0.000 1.338 847 K HN 0.484 nan 8.250 nan 0.000 0.590 848 N N 0.879 119.591 118.700 0.021 0.000 2.404 848 N HA 0.269 4.782 4.740 -0.379 0.000 0.297 848 N C -2.317 173.203 175.510 0.017 0.000 1.163 848 N CA -1.510 51.551 53.050 0.018 0.000 0.864 848 N CB 1.446 39.945 38.487 0.019 0.000 1.247 848 N HN -0.070 nan 8.380 nan 0.000 0.510 849 P HA 0.052 nan 4.420 nan 0.000 0.245 849 P C 0.654 177.962 177.300 0.013 0.000 1.206 849 P CA 0.725 63.830 63.100 0.009 0.000 0.781 849 P CB 0.485 32.186 31.700 0.002 0.000 0.994 850 T N 0.518 115.082 114.554 0.017 0.000 2.755 850 T HA -0.072 4.051 4.350 -0.379 0.000 0.251 850 T C 2.137 176.856 174.700 0.033 0.000 1.044 850 T CA 1.937 64.048 62.100 0.018 0.000 1.154 850 T CB -0.846 68.031 68.868 0.014 0.000 0.866 850 T HN 0.235 nan 8.240 nan 0.000 0.416 851 S N 0.965 116.688 115.700 0.038 0.000 2.400 851 S HA -0.159 4.084 4.470 -0.379 0.000 0.232 851 S C 2.350 176.993 174.600 0.071 0.000 1.025 851 S CA 0.986 59.219 58.200 0.054 0.000 0.993 851 S CB -1.361 61.869 63.200 0.051 0.000 0.808 851 S HN 0.533 nan 8.310 nan 0.000 0.478 852 C N 1.298 120.635 119.300 0.061 0.000 2.432 852 C HA 0.027 4.259 4.460 -0.379 0.000 0.277 852 C C 3.255 178.303 174.990 0.096 0.000 1.249 852 C CA 1.286 60.346 59.018 0.070 0.000 1.725 852 C CB -1.383 26.383 27.740 0.042 0.000 2.028 852 C HN 0.691 nan 8.230 nan 0.000 0.477 853 S N -0.744 115.000 115.700 0.075 0.000 2.453 853 S HA -0.104 4.139 4.470 -0.379 0.000 0.231 853 S C 2.118 176.817 174.600 0.165 0.000 1.005 853 S CA 1.170 59.427 58.200 0.095 0.000 0.949 853 S CB -0.459 62.767 63.200 0.044 0.000 0.774 853 S HN 0.688 nan 8.310 nan 0.000 0.510 854 R N 0.092 120.670 120.500 0.132 0.000 2.100 854 R HA 0.104 4.217 4.340 -0.379 0.000 0.220 854 R C 2.433 178.857 176.300 0.207 0.000 1.091 854 R CA 0.793 56.983 56.100 0.151 0.000 0.986 854 R CB -0.180 30.173 30.300 0.089 0.000 0.888 854 R HN 0.173 nan 8.270 nan 0.000 0.444 855 R N 0.241 120.844 120.500 0.172 0.000 2.073 855 R HA -0.157 3.956 4.340 -0.379 0.000 0.234 855 R C 1.845 178.245 176.300 0.166 0.000 1.134 855 R CA 1.780 57.972 56.100 0.155 0.000 0.952 855 R CB -1.020 29.362 30.300 0.137 0.000 0.850 855 R HN 0.273 nan 8.270 nan 0.000 0.433 856 F N -0.137 119.851 119.950 0.063 0.000 2.161 856 F HA -0.227 4.075 4.527 -0.376 0.000 0.300 856 F C 1.900 177.721 175.800 0.034 0.000 1.089 856 F CA 1.747 59.759 58.000 0.019 0.000 1.282 856 F CB -0.634 38.370 39.000 0.007 0.000 1.010 856 F HN 0.183 nan 8.300 nan 0.000 0.485 857 Y N 1.222 121.549 120.300 0.046 0.000 2.145 857 Y HA -0.243 4.076 4.550 -0.384 0.000 0.286 857 Y C 2.467 178.320 175.900 -0.078 0.000 1.145 857 Y CA 2.205 60.301 58.100 -0.007 0.000 1.148 857 Y CB -0.769 37.728 38.460 0.061 0.000 0.981 857 Y HN 0.214 nan 8.280 nan 0.000 0.507 858 Q N -0.062 119.725 119.800 -0.021 0.000 2.061 858 Q HA -0.204 3.909 4.340 -0.379 0.000 0.204 858 Q C 2.324 178.227 176.000 -0.162 0.000 0.984 858 Q CA 2.182 57.931 55.803 -0.090 0.000 0.846 858 Q CB -0.377 28.385 28.738 0.040 0.000 0.902 858 Q HN 0.503 nan 8.270 nan 0.000 0.421 859 L N 0.516 121.645 121.223 -0.156 0.000 1.994 859 L HA -0.179 3.934 4.340 -0.379 0.000 0.208 859 L C 2.831 179.536 176.870 -0.276 0.000 1.071 859 L CA 1.684 56.426 54.840 -0.164 0.000 0.745 859 L CB -1.400 40.576 42.059 -0.139 0.000 0.892 859 L HN 0.408 nan 8.230 nan 0.000 0.431 860 T N -2.741 111.489 114.554 -0.541 0.000 2.778 860 T HA -0.198 3.925 4.350 -0.379 0.000 0.269 860 T C 1.914 176.522 174.700 -0.152 0.000 1.050 860 T CA 0.964 62.681 62.100 -0.638 0.000 1.137 860 T CB -0.205 67.955 68.868 -1.180 0.000 0.860 860 T HN 0.130 nan 8.240 nan 0.000 0.468 861 K N 0.617 120.908 120.400 -0.182 0.000 2.031 861 K HA 0.153 4.246 4.320 -0.379 0.000 0.205 861 K C 2.274 178.837 176.600 -0.063 0.000 1.049 861 K CA 0.743 56.942 56.287 -0.146 0.000 0.939 861 K CB -0.819 31.437 32.500 -0.407 0.000 0.717 861 K HN 0.346 nan 8.250 nan 0.000 0.438 862 L N 1.681 122.851 121.223 -0.088 0.000 2.042 862 L HA -0.146 3.967 4.340 -0.379 0.000 0.210 862 L C 2.097 178.962 176.870 -0.007 0.000 1.076 862 L CA 1.485 56.296 54.840 -0.049 0.000 0.749 862 L CB -0.602 41.429 42.059 -0.046 0.000 0.893 862 L HN 0.079 nan 8.230 nan 0.000 0.432 863 L N -0.732 120.476 121.223 -0.025 0.000 2.046 863 L HA -0.218 3.895 4.340 -0.379 0.000 0.208 863 L C 2.219 179.081 176.870 -0.013 0.000 1.077 863 L CA 1.388 56.193 54.840 -0.058 0.000 0.747 863 L CB -0.790 41.263 42.059 -0.011 0.000 0.896 863 L HN 0.272 nan 8.230 nan 0.000 0.432 864 D N -0.569 119.881 120.400 0.082 0.000 2.178 864 D HA -0.136 4.276 4.640 -0.379 0.000 0.202 864 D C 2.374 178.766 176.300 0.154 0.000 0.974 864 D CA 1.515 55.604 54.000 0.149 0.000 0.841 864 D CB -0.060 40.952 40.800 0.354 0.000 0.953 864 D HN 0.324 nan 8.370 nan 0.000 0.478 865 S N -0.310 115.447 115.700 0.095 0.000 2.474 865 S HA -0.083 4.160 4.470 -0.379 0.000 0.235 865 S C 2.055 176.691 174.600 0.060 0.000 0.997 865 S CA 0.500 58.747 58.200 0.078 0.000 0.949 865 S CB -0.350 62.870 63.200 0.033 0.000 0.766 865 S HN 0.073 nan 8.310 nan 0.000 0.517 866 V N 1.587 121.521 119.914 0.032 0.000 2.379 866 V HA -0.115 3.778 4.120 -0.379 0.000 0.245 866 V C 2.931 179.013 176.094 -0.020 0.000 1.044 866 V CA 1.478 63.788 62.300 0.015 0.000 1.036 866 V CB -0.809 31.005 31.823 -0.016 0.000 0.664 866 V HN 0.406 nan 8.190 nan 0.000 0.453 867 Q N -0.173 119.600 119.800 -0.045 0.000 2.045 867 Q HA -0.192 3.920 4.340 -0.379 0.000 0.206 867 Q C 0.411 176.432 176.000 0.035 0.000 0.991 867 Q CA 2.270 58.035 55.803 -0.063 0.000 0.851 867 Q CB -2.252 26.354 28.738 -0.219 0.000 0.911 867 Q HN 0.489 nan 8.270 nan 0.000 0.418 868 P HA -0.135 nan 4.420 nan 0.000 0.216 868 P C 1.449 178.771 177.300 0.037 0.000 1.153 868 P CA 1.146 64.305 63.100 0.098 0.000 0.858 868 P CB -0.163 31.600 31.700 0.106 0.000 0.789 869 I N -0.711 119.867 120.570 0.013 0.000 2.163 869 I HA -0.226 3.717 4.170 -0.379 0.000 0.240 869 I C 2.367 178.432 176.117 -0.087 0.000 1.081 869 I CA 1.507 62.796 61.300 -0.018 0.000 1.353 869 I CB -1.006 36.989 38.000 -0.009 0.000 1.054 869 I HN -0.109 nan 8.210 nan 0.000 0.407 870 A N 0.549 123.275 122.820 -0.156 0.000 1.978 870 A HA -0.223 3.870 4.320 -0.379 0.000 0.220 870 A C 2.425 179.729 177.584 -0.467 0.000 1.170 870 A CA 1.404 53.211 52.037 -0.384 0.000 0.636 870 A CB -0.547 18.205 19.000 -0.413 0.000 0.810 870 A HN 0.250 nan 8.150 nan 0.000 0.448 871 R N 0.103 120.516 120.500 -0.145 0.000 2.075 871 R HA -0.096 4.017 4.340 -0.379 0.000 0.232 871 R C 1.827 178.158 176.300 0.052 0.000 1.126 871 R CA 1.777 57.894 56.100 0.029 0.000 0.963 871 R CB -0.426 29.920 30.300 0.076 0.000 0.858 871 R HN 0.756 nan 8.270 nan 0.000 0.435 872 E N 0.124 120.338 120.200 0.024 0.000 2.106 872 E HA -0.123 4.000 4.350 -0.379 0.000 0.192 872 E C 2.115 178.780 176.600 0.108 0.000 0.984 872 E CA 0.881 57.323 56.400 0.069 0.000 0.806 872 E CB -0.038 29.687 29.700 0.041 0.000 0.750 872 E HN 0.270 nan 8.360 nan 0.000 0.458 873 L N -0.032 121.204 121.223 0.021 0.000 2.109 873 L HA -0.146 3.966 4.340 -0.379 0.000 0.207 873 L C 2.248 179.231 176.870 0.187 0.000 1.086 873 L CA 1.109 55.992 54.840 0.072 0.000 0.760 873 L CB -0.446 41.571 42.059 -0.071 0.000 0.910 873 L HN 0.229 nan 8.230 nan 0.000 0.437 874 H N -1.143 117.983 119.070 0.092 0.000 2.353 874 H HA -0.236 4.094 4.556 -0.377 0.000 0.300 874 H C 2.367 177.806 175.328 0.185 0.000 1.090 874 H CA 1.295 57.405 56.048 0.104 0.000 1.327 874 H CB 0.263 30.040 29.762 0.026 0.000 1.383 874 H HN 0.217 nan 8.280 nan 0.000 0.508 875 Q N 0.375 120.353 119.800 0.297 0.000 2.046 875 Q HA -0.153 3.960 4.340 -0.379 0.000 0.200 875 Q C 2.022 178.225 176.000 0.339 0.000 0.975 875 Q CA 1.567 57.523 55.803 0.255 0.000 0.836 875 Q CB -0.356 28.496 28.738 0.189 0.000 0.896 875 Q HN 0.459 nan 8.270 nan 0.000 0.428 876 F N -0.131 119.935 119.950 0.194 0.000 2.102 876 F HA -0.221 4.080 4.527 -0.375 0.000 0.298 876 F C 2.393 178.334 175.800 0.235 0.000 1.105 876 F CA 2.006 60.120 58.000 0.191 0.000 1.239 876 F CB -0.698 38.392 39.000 0.150 0.000 0.991 876 F HN 0.148 nan 8.300 nan 0.000 0.474 877 T N -0.302 114.475 114.554 0.371 0.000 2.788 877 T HA -0.249 3.874 4.350 -0.379 0.000 0.268 877 T C 1.820 176.641 174.700 0.203 0.000 1.044 877 T CA 1.614 63.914 62.100 0.333 0.000 1.139 877 T CB -0.748 68.398 68.868 0.464 0.000 0.867 877 T HN 0.360 nan 8.240 nan 0.000 0.454 878 F N 2.586 122.591 119.950 0.091 0.000 2.046 878 F HA -0.090 4.209 4.527 -0.379 0.000 0.297 878 F C 2.307 178.064 175.800 -0.072 0.000 1.123 878 F CA 2.315 60.320 58.000 0.008 0.000 1.199 878 F CB -0.694 38.331 39.000 0.041 0.000 0.972 878 F HN 0.246 nan 8.300 nan 0.000 0.474 879 D N 0.341 120.752 120.400 0.019 0.000 2.149 879 D HA -0.219 4.194 4.640 -0.379 0.000 0.198 879 D C 2.253 178.408 176.300 -0.242 0.000 0.990 879 D CA 1.518 55.441 54.000 -0.129 0.000 0.839 879 D CB -0.337 40.460 40.800 -0.005 0.000 0.948 879 D HN 0.417 nan 8.370 nan 0.000 0.460 880 L N 0.736 121.814 121.223 -0.242 0.000 2.046 880 L HA -0.103 4.010 4.340 -0.379 0.000 0.208 880 L C 2.466 179.232 176.870 -0.173 0.000 1.077 880 L CA 1.235 55.988 54.840 -0.145 0.000 0.747 880 L CB -1.014 41.023 42.059 -0.036 0.000 0.896 880 L HN 0.138 nan 8.230 nan 0.000 0.432 881 L N -0.575 120.370 121.223 -0.464 0.000 2.017 881 L HA -0.201 3.912 4.340 -0.379 0.000 0.208 881 L C 2.366 178.878 176.870 -0.596 0.000 1.073 881 L CA 1.773 56.046 54.840 -0.944 0.000 0.745 881 L CB -0.638 40.814 42.059 -1.012 0.000 0.894 881 L HN 0.244 nan 8.230 nan 0.000 0.432 882 I N -0.085 120.171 120.570 -0.524 0.000 2.264 882 I HA -0.283 3.660 4.170 -0.379 0.000 0.248 882 I C 1.940 177.911 176.117 -0.243 0.000 1.111 882 I CA 1.548 62.612 61.300 -0.393 0.000 1.382 882 I CB -1.211 36.539 38.000 -0.416 0.000 1.060 882 I HN 0.401 nan 8.210 nan 0.000 0.418 883 K N 0.594 120.875 120.400 -0.198 0.000 2.410 883 K HA 0.096 4.189 4.320 -0.379 0.000 0.200 883 K C 1.884 178.446 176.600 -0.063 0.000 1.023 883 K CA 0.409 56.640 56.287 -0.093 0.000 1.149 883 K CB 0.260 32.727 32.500 -0.055 0.000 0.859 883 K HN 0.286 nan 8.250 nan 0.000 0.514 884 S N 1.183 116.787 115.700 -0.160 0.000 2.368 884 S HA -0.265 3.978 4.470 -0.379 0.000 0.226 884 S C 1.756 176.307 174.600 -0.080 0.000 1.044 884 S CA 1.251 59.383 58.200 -0.113 0.000 1.062 884 S CB -0.574 62.456 63.200 -0.283 0.000 0.931 884 S HN 0.389 nan 8.310 nan 0.000 0.440 885 H N 0.635 119.718 119.070 0.022 0.000 2.491 885 H HA 0.179 4.508 4.556 -0.378 0.000 0.290 885 H C 1.816 177.162 175.328 0.030 0.000 1.050 885 H CA 1.367 57.429 56.048 0.023 0.000 1.309 885 H CB -0.278 29.484 29.762 0.000 0.000 1.392 885 H HN 0.423 nan 8.280 nan 0.000 0.554 886 M N 0.488 120.162 119.600 0.124 0.000 2.541 886 M HA 0.001 4.254 4.480 -0.379 0.000 0.252 886 M C 1.660 178.016 176.300 0.093 0.000 1.125 886 M CA 0.524 55.876 55.300 0.088 0.000 1.091 886 M CB -0.104 32.527 32.600 0.052 0.000 1.420 886 M HN 0.147 nan 8.290 nan 0.000 0.486 887 V N -4.524 115.465 119.914 0.124 0.000 3.477 887 V HA 0.332 4.224 4.120 -0.379 0.000 0.297 887 V C 0.674 176.876 176.094 0.178 0.000 1.433 887 V CA -0.034 62.379 62.300 0.188 0.000 1.052 887 V CB -0.087 31.935 31.823 0.332 0.000 0.895 887 V HN 0.387 nan 8.190 nan 0.000 0.438 888 S N -0.502 115.275 115.700 0.128 0.000 3.635 888 S HA -0.135 4.108 4.470 -0.379 0.000 0.328 888 S C 0.199 174.835 174.600 0.060 0.000 1.135 888 S CA 0.735 58.994 58.200 0.099 0.000 0.942 888 S CB -1.976 61.276 63.200 0.087 0.000 0.930 888 S HN 0.737 nan 8.310 nan 0.000 0.512 889 V N 2.324 122.274 119.914 0.059 0.000 2.407 889 V HA 0.336 4.228 4.120 -0.379 0.000 0.278 889 V C 0.370 176.489 176.094 0.041 0.000 1.037 889 V CA -0.706 61.586 62.300 -0.013 0.000 0.900 889 V CB 1.486 33.294 31.823 -0.025 0.000 0.983 889 V HN 0.308 nan 8.190 nan 0.000 0.459 890 D N 4.063 124.434 120.400 -0.049 0.000 2.177 890 D HA 0.439 4.852 4.640 -0.379 0.000 0.247 890 D C -0.879 175.359 176.300 -0.104 0.000 1.063 890 D CA 0.030 54.031 54.000 0.002 0.000 0.867 890 D CB 1.919 42.708 40.800 -0.018 0.000 1.168 890 D HN 0.268 nan 8.370 nan 0.000 0.445 891 F N 1.617 121.525 119.950 -0.070 0.000 2.449 891 F HA 0.297 4.597 4.527 -0.379 0.000 0.342 891 F C -1.816 173.951 175.800 -0.056 0.000 1.127 891 F CA -1.928 56.031 58.000 -0.067 0.000 0.975 891 F CB 1.510 40.462 39.000 -0.081 0.000 1.146 891 F HN 0.002 nan 8.300 nan 0.000 0.444 892 P HA -0.026 nan 4.420 nan 0.000 0.271 892 P C 1.017 178.339 177.300 0.036 0.000 1.233 892 P CA -0.026 63.087 63.100 0.020 0.000 0.795 892 P CB 0.762 32.448 31.700 -0.024 0.000 0.936 893 E N 0.667 120.873 120.200 0.009 0.000 2.013 893 E HA -0.232 3.890 4.350 -0.379 0.000 0.202 893 E C 1.623 178.212 176.600 -0.018 0.000 1.018 893 E CA 1.701 58.101 56.400 -0.000 0.000 0.834 893 E CB -0.301 29.393 29.700 -0.009 0.000 0.770 893 E HN 0.347 nan 8.360 nan 0.000 0.459 894 M N -0.247 119.327 119.600 -0.043 0.000 2.202 894 M HA -0.211 4.042 4.480 -0.379 0.000 0.262 894 M C 2.464 178.697 176.300 -0.112 0.000 1.063 894 M CA 1.208 56.459 55.300 -0.081 0.000 1.097 894 M CB -0.222 32.316 32.600 -0.103 0.000 1.382 894 M HN 0.275 nan 8.290 nan 0.000 0.413 895 M N -0.234 119.316 119.600 -0.083 0.000 2.086 895 M HA -0.126 4.127 4.480 -0.379 0.000 0.261 895 M C 2.426 178.748 176.300 0.037 0.000 1.067 895 M CA 1.844 57.107 55.300 -0.062 0.000 1.116 895 M CB -1.181 31.439 32.600 0.032 0.000 1.348 895 M HN 0.331 nan 8.290 nan 0.000 0.407 896 A N -0.921 121.934 122.820 0.059 0.000 2.014 896 A HA -0.144 3.948 4.320 -0.379 0.000 0.218 896 A C 2.078 179.639 177.584 -0.039 0.000 1.163 896 A CA 1.494 53.523 52.037 -0.014 0.000 0.652 896 A CB -0.600 18.383 19.000 -0.028 0.000 0.808 896 A HN 0.577 nan 8.150 nan 0.000 0.449 897 E N -0.272 119.908 120.200 -0.033 0.000 2.107 897 E HA -0.079 4.044 4.350 -0.379 0.000 0.191 897 E C 1.748 178.334 176.600 -0.023 0.000 0.982 897 E CA 0.838 57.219 56.400 -0.031 0.000 0.809 897 E CB -0.108 29.569 29.700 -0.038 0.000 0.756 897 E HN 0.680 nan 8.360 nan 0.000 0.459 898 I N 0.566 121.109 120.570 -0.044 0.000 2.277 898 I HA -0.196 3.746 4.170 -0.379 0.000 0.243 898 I C 2.144 178.321 176.117 0.099 0.000 1.094 898 I CA 0.712 62.001 61.300 -0.019 0.000 1.393 898 I CB -0.053 37.850 38.000 -0.162 0.000 1.078 898 I HN 0.138 nan 8.210 nan 0.000 0.417 899 I N 0.603 121.247 120.570 0.124 0.000 2.614 899 I HA -0.221 3.721 4.170 -0.379 0.000 0.258 899 I C 2.364 178.586 176.117 0.176 0.000 1.189 899 I CA 1.370 62.800 61.300 0.217 0.000 1.462 899 I CB -0.302 37.823 38.000 0.209 0.000 1.092 899 I HN 0.293 nan 8.210 nan 0.000 0.442 900 S N -1.046 114.702 115.700 0.081 0.000 2.517 900 S HA 0.134 4.377 4.470 -0.379 0.000 0.214 900 S C 1.400 176.060 174.600 0.100 0.000 0.991 900 S CA 0.005 58.249 58.200 0.074 0.000 0.906 900 S CB 0.334 63.522 63.200 -0.020 0.000 0.789 900 S HN 0.195 nan 8.310 nan 0.000 0.513 901 V N 0.517 120.485 119.914 0.090 0.000 3.029 901 V HA 0.127 4.019 4.120 -0.379 0.000 0.230 901 V C 2.429 178.585 176.094 0.104 0.000 1.254 901 V CA 0.295 62.641 62.300 0.078 0.000 1.276 901 V CB -0.188 31.660 31.823 0.042 0.000 1.080 901 V HN 0.262 nan 8.190 nan 0.000 0.495 902 Q N 0.429 120.304 119.800 0.124 0.000 2.033 902 Q HA -0.011 4.102 4.340 -0.379 0.000 0.196 902 Q C 2.387 178.500 176.000 0.188 0.000 0.970 902 Q CA 1.466 57.389 55.803 0.200 0.000 0.828 902 Q CB -0.801 28.040 28.738 0.172 0.000 0.895 902 Q HN 0.462 nan 8.270 nan 0.000 0.440 903 V N 2.304 122.311 119.914 0.155 0.000 2.250 903 V HA -0.236 3.657 4.120 -0.379 0.000 0.250 903 V C -0.623 175.441 176.094 -0.051 0.000 1.060 903 V CA 2.369 64.685 62.300 0.027 0.000 1.030 903 V CB -1.881 30.032 31.823 0.151 0.000 0.643 903 V HN 0.222 nan 8.190 nan 0.000 0.445 904 P HA -0.183 nan 4.420 nan 0.000 0.216 904 P C 1.591 178.825 177.300 -0.109 0.000 1.150 904 P CA 1.498 64.522 63.100 -0.126 0.000 0.843 904 P CB -0.088 31.623 31.700 0.018 0.000 0.787 905 K N -1.004 119.373 120.400 -0.039 0.000 2.147 905 K HA -0.077 4.016 4.320 -0.379 0.000 0.205 905 K C 1.976 178.504 176.600 -0.120 0.000 1.049 905 K CA 1.069 57.323 56.287 -0.056 0.000 0.936 905 K CB -0.414 32.086 32.500 0.001 0.000 0.722 905 K HN 0.217 nan 8.250 nan 0.000 0.446 906 I N 0.682 121.167 120.570 -0.142 0.000 2.333 906 I HA -0.203 3.740 4.170 -0.379 0.000 0.246 906 I C 1.848 177.890 176.117 -0.125 0.000 1.106 906 I CA 0.928 62.130 61.300 -0.163 0.000 1.411 906 I CB -0.087 37.783 38.000 -0.216 0.000 1.082 906 I HN 0.076 nan 8.210 nan 0.000 0.420 907 L N 0.379 121.509 121.223 -0.155 0.000 2.465 907 L HA -0.083 4.030 4.340 -0.379 0.000 0.224 907 L C 2.414 179.199 176.870 -0.142 0.000 1.145 907 L CA 0.995 55.740 54.840 -0.159 0.000 0.834 907 L CB -0.506 41.377 42.059 -0.292 0.000 0.944 907 L HN 0.321 nan 8.230 nan 0.000 0.451 908 S N -1.156 114.465 115.700 -0.131 0.000 2.517 908 S HA 0.213 4.456 4.470 -0.379 0.000 0.214 908 S C 1.515 176.071 174.600 -0.073 0.000 0.991 908 S CA 0.423 58.565 58.200 -0.097 0.000 0.906 908 S CB 0.731 63.878 63.200 -0.087 0.000 0.789 908 S HN 0.475 nan 8.310 nan 0.000 0.513 909 G N 1.378 110.131 108.800 -0.078 0.000 2.176 909 G HA2 -0.246 3.487 3.960 -0.379 0.000 0.232 909 G HA3 -0.246 3.487 3.960 -0.379 0.000 0.232 909 G C 0.766 175.619 174.900 -0.079 0.000 0.986 909 G CA 0.354 45.414 45.100 -0.066 0.000 0.643 909 G HN 0.506 nan 8.290 nan 0.000 0.522 910 K N -0.648 119.696 120.400 -0.094 0.000 2.155 910 K HA 0.273 4.366 4.320 -0.379 0.000 0.203 910 K C 0.757 177.260 176.600 -0.162 0.000 1.052 910 K CA 1.265 57.490 56.287 -0.103 0.000 0.948 910 K CB 0.333 32.783 32.500 -0.083 0.000 0.728 910 K HN 0.297 nan 8.250 nan 0.000 0.448 911 V N 2.174 121.956 119.914 -0.220 0.000 2.409 911 V HA 0.236 4.128 4.120 -0.379 0.000 0.291 911 V C -0.656 175.297 176.094 -0.236 0.000 1.020 911 V CA -0.812 61.279 62.300 -0.347 0.000 0.848 911 V CB 1.568 32.994 31.823 -0.661 0.000 0.990 911 V HN 0.073 nan 8.190 nan 0.000 0.430 912 K N 5.348 125.634 120.400 -0.189 0.000 2.316 912 K HA 0.607 4.700 4.320 -0.379 0.000 0.251 912 K C -2.838 173.701 176.600 -0.102 0.000 0.934 912 K CA -1.878 54.350 56.287 -0.099 0.000 0.802 912 K CB 2.633 35.108 32.500 -0.041 0.000 1.171 912 K HN 0.337 nan 8.250 nan 0.000 0.426 913 P HA 0.191 nan 4.420 nan 0.000 0.274 913 P C -0.684 176.495 177.300 -0.202 0.000 1.237 913 P CA -0.272 62.714 63.100 -0.191 0.000 0.793 913 P CB 0.584 32.088 31.700 -0.325 0.000 0.977 914 I N 2.369 122.785 120.570 -0.257 0.000 2.306 914 I HA 0.228 4.171 4.170 -0.379 0.000 0.288 914 I C -0.335 175.581 176.117 -0.334 0.000 1.036 914 I CA -0.523 60.654 61.300 -0.205 0.000 1.221 914 I CB 0.094 38.002 38.000 -0.152 0.000 1.385 914 I HN 0.287 nan 8.210 nan 0.000 0.472 915 Y N 5.095 125.315 120.300 -0.133 0.000 2.308 915 Y HA 0.219 4.540 4.550 -0.381 0.000 0.329 915 Y C 0.813 176.614 175.900 -0.166 0.000 1.111 915 Y CA -0.169 57.868 58.100 -0.105 0.000 1.179 915 Y CB 0.873 39.327 38.460 -0.011 0.000 1.201 915 Y HN 0.434 nan 8.280 nan 0.000 0.483 916 F N 0.228 120.173 119.950 -0.008 0.000 2.163 916 F HA -0.108 4.192 4.527 -0.378 0.000 0.297 916 F C 1.201 176.815 175.800 -0.310 0.000 1.094 916 F CA 1.122 58.979 58.000 -0.239 0.000 1.290 916 F CB 0.118 38.809 39.000 -0.515 0.000 1.017 916 F HN 0.499 nan 8.300 nan 0.000 0.483 917 H N -1.401 117.845 119.070 0.294 0.000 2.615 917 H HA 0.377 4.708 4.556 -0.375 0.000 0.346 917 H C 0.034 175.424 175.328 0.104 0.000 1.200 917 H CA -0.576 55.581 56.048 0.181 0.000 1.264 917 H CB 0.851 30.692 29.762 0.131 0.000 1.699 917 H HN -0.147 nan 8.280 nan 0.000 0.567 918 T N 0.000 114.668 114.554 0.190 0.000 3.816 918 T HA 0.000 4.123 4.350 -0.379 0.000 0.228 918 T CA 0.000 62.132 62.100 0.053 0.000 1.349 918 T CB 0.000 68.899 68.868 0.052 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658