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 2piu_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 0.000 177.337 177.300 0.061 0.000 1.155 671 P CA 0.000 63.132 63.100 0.053 0.000 0.800 671 P CB 0.000 31.734 31.700 0.056 0.000 0.726 672 I N -0.575 120.033 120.570 0.062 0.000 2.118 672 I HA -0.201 3.839 4.170 -0.217 0.000 0.241 672 I C 2.387 178.550 176.117 0.076 0.000 1.070 672 I CA 1.639 62.975 61.300 0.060 0.000 1.327 672 I CB -1.302 36.733 38.000 0.059 0.000 1.034 672 I HN 0.372 nan 8.210 nan 0.000 0.405 673 F N 1.463 121.390 119.950 -0.037 0.000 2.065 673 F HA -0.268 4.128 4.527 -0.218 0.000 0.298 673 F C 2.323 178.109 175.800 -0.022 0.000 1.112 673 F CA 1.699 59.667 58.000 -0.054 0.000 1.212 673 F CB -0.476 38.469 39.000 -0.092 0.000 0.975 673 F HN -0.049 nan 8.300 nan 0.000 0.476 674 L N 0.610 121.830 121.223 -0.004 0.000 2.046 674 L HA -0.238 3.972 4.340 -0.217 0.000 0.208 674 L C 2.203 179.021 176.870 -0.088 0.000 1.077 674 L CA 1.508 56.307 54.840 -0.069 0.000 0.747 674 L CB -1.423 40.662 42.059 0.045 0.000 0.896 674 L HN 0.146 nan 8.230 nan 0.000 0.432 675 N N -0.582 118.092 118.700 -0.044 0.000 2.104 675 N HA -0.149 4.461 4.740 -0.217 0.000 0.190 675 N C 1.953 177.426 175.510 -0.061 0.000 1.024 675 N CA 1.414 54.446 53.050 -0.031 0.000 0.853 675 N CB -0.471 38.012 38.487 -0.008 0.000 1.008 675 N HN 0.171 nan 8.380 nan 0.000 0.424 676 V N 1.956 121.802 119.914 -0.113 0.000 2.270 676 V HA -0.157 3.833 4.120 -0.217 0.000 0.245 676 V C 2.481 178.484 176.094 -0.151 0.000 1.043 676 V CA 1.150 63.373 62.300 -0.128 0.000 1.014 676 V CB -0.603 31.124 31.823 -0.161 0.000 0.645 676 V HN 0.236 nan 8.190 nan 0.000 0.447 677 L N -0.149 120.912 121.223 -0.270 0.000 2.043 677 L HA -0.252 3.958 4.340 -0.217 0.000 0.212 677 L C 2.604 179.459 176.870 -0.025 0.000 1.075 677 L CA 1.982 56.716 54.840 -0.177 0.000 0.752 677 L CB -0.778 41.117 42.059 -0.273 0.000 0.891 677 L HN 0.461 nan 8.230 nan 0.000 0.432 678 E N 0.112 120.292 120.200 -0.033 0.000 2.106 678 E HA -0.161 4.059 4.350 -0.217 0.000 0.192 678 E C 2.318 178.940 176.600 0.036 0.000 0.984 678 E CA 1.050 57.461 56.400 0.018 0.000 0.806 678 E CB -0.157 29.551 29.700 0.014 0.000 0.750 678 E HN 0.495 nan 8.360 nan 0.000 0.458 679 A N 1.958 124.788 122.820 0.017 0.000 1.898 679 A HA -0.137 4.053 4.320 -0.217 0.000 0.216 679 A C 2.282 179.902 177.584 0.060 0.000 1.181 679 A CA 1.257 53.312 52.037 0.031 0.000 0.620 679 A CB -0.766 18.241 19.000 0.013 0.000 0.819 679 A HN 0.407 nan 8.150 nan 0.000 0.442 680 I N -2.365 118.248 120.570 0.072 0.000 3.564 680 I HA 0.155 4.195 4.170 -0.217 0.000 0.294 680 I C 0.554 176.836 176.117 0.276 0.000 1.289 680 I CA 0.105 61.487 61.300 0.137 0.000 1.325 680 I CB -0.323 37.718 38.000 0.069 0.000 1.039 680 I HN 0.130 nan 8.210 nan 0.000 0.474 681 E N 3.683 124.015 120.200 0.219 0.000 2.417 681 E HA 0.197 4.417 4.350 -0.217 0.000 0.261 681 E C -2.180 174.496 176.600 0.127 0.000 1.000 681 E CA -1.561 54.951 56.400 0.188 0.000 0.919 681 E CB 0.248 30.020 29.700 0.121 0.000 0.955 681 E HN 0.246 nan 8.360 nan 0.000 0.455 682 P HA 0.182 nan 4.420 nan 0.000 0.271 682 P C -0.072 177.233 177.300 0.008 0.000 1.218 682 P CA -0.153 62.980 63.100 0.056 0.000 0.780 682 P CB 1.211 32.904 31.700 -0.013 0.000 0.901 683 G N 0.825 109.631 108.800 0.009 0.000 2.546 683 G HA2 0.303 4.133 3.960 -0.217 0.000 0.239 683 G HA3 0.303 4.133 3.960 -0.217 0.000 0.239 683 G C -0.521 174.345 174.900 -0.057 0.000 1.476 683 G CA -0.519 44.577 45.100 -0.006 0.000 1.064 683 G HN 0.390 nan 8.290 nan 0.000 0.561 684 V N -0.311 119.584 119.914 -0.033 0.000 2.637 684 V HA 0.344 4.334 4.120 -0.217 0.000 0.296 684 V C -0.025 176.026 176.094 -0.070 0.000 1.046 684 V CA -0.172 62.111 62.300 -0.029 0.000 1.066 684 V CB 1.192 33.022 31.823 0.012 0.000 0.968 684 V HN 0.332 nan 8.190 nan 0.000 0.483 685 V N 4.167 124.035 119.914 -0.077 0.000 2.443 685 V HA 0.307 4.297 4.120 -0.217 0.000 0.293 685 V C -0.010 176.076 176.094 -0.012 0.000 1.021 685 V CA -0.593 61.651 62.300 -0.094 0.000 0.848 685 V CB 1.505 33.201 31.823 -0.212 0.000 0.998 685 V HN 1.017 nan 8.190 nan 0.000 0.424 686 C N 2.961 122.269 119.300 0.012 0.000 2.520 686 C HA 0.576 4.906 4.460 -0.217 0.000 0.376 686 C C 1.833 176.838 174.990 0.025 0.000 1.268 686 C CA 0.331 59.364 59.018 0.024 0.000 2.414 686 C CB 1.106 28.864 27.740 0.029 0.000 2.521 686 C HN 1.020 nan 8.230 nan 0.000 0.618 687 A N 0.715 123.553 122.820 0.029 0.000 2.044 687 A HA 0.453 4.643 4.320 -0.217 0.000 0.213 687 A C 1.776 179.384 177.584 0.040 0.000 1.169 687 A CA 1.103 53.155 52.037 0.025 0.000 0.724 687 A CB -0.726 18.285 19.000 0.018 0.000 0.840 687 A HN 2.111 nan 8.150 nan 0.000 0.463 688 G N -1.359 107.473 108.800 0.052 0.000 2.157 688 G HA2 -0.277 3.553 3.960 -0.217 0.000 0.248 688 G HA3 -0.277 3.553 3.960 -0.217 0.000 0.248 688 G C 0.115 175.048 174.900 0.056 0.000 0.979 688 G CA 0.463 45.587 45.100 0.041 0.000 0.650 688 G HN 1.004 nan 8.290 nan 0.000 0.529 689 H N 1.237 120.299 119.070 -0.013 0.000 2.764 689 H HA 0.459 4.886 4.556 -0.216 0.000 0.341 689 H C -0.063 175.260 175.328 -0.007 0.000 1.072 689 H CA 0.321 56.362 56.048 -0.012 0.000 1.444 689 H CB 0.906 30.667 29.762 -0.002 0.000 1.458 689 H HN 0.099 nan 8.280 nan 0.000 0.572 690 D N 4.043 124.094 120.400 -0.582 0.000 2.441 690 D HA -0.021 4.489 4.640 -0.217 0.000 0.221 690 D C 0.100 176.112 176.300 -0.479 0.000 1.156 690 D CA -0.137 53.630 54.000 -0.388 0.000 0.896 690 D CB 0.156 40.795 40.800 -0.268 0.000 1.028 690 D HN 0.641 nan 8.370 nan 0.000 0.509 691 N N 2.886 121.481 118.700 -0.175 0.000 2.609 691 N HA -0.080 4.530 4.740 -0.217 0.000 0.190 691 N C 0.514 176.007 175.510 -0.029 0.000 1.157 691 N CA 0.246 53.290 53.050 -0.010 0.000 0.918 691 N CB 0.236 38.770 38.487 0.078 0.000 0.978 691 N HN 0.430 nan 8.380 nan 0.000 0.448 692 N N 0.899 119.558 118.700 -0.068 0.000 2.383 692 N HA 0.022 4.632 4.740 -0.217 0.000 0.192 692 N C -0.083 175.402 175.510 -0.042 0.000 1.141 692 N CA 0.397 53.422 53.050 -0.042 0.000 0.851 692 N CB 0.458 38.921 38.487 -0.040 0.000 0.976 692 N HN 0.266 nan 8.380 nan 0.000 0.465 693 Q N 0.357 120.119 119.800 -0.062 0.000 2.297 693 Q HA 0.497 4.707 4.340 -0.217 0.000 0.268 693 Q C -2.272 173.737 176.000 0.015 0.000 1.045 693 Q CA -1.792 53.987 55.803 -0.039 0.000 0.861 693 Q CB 0.802 29.492 28.738 -0.081 0.000 1.344 693 Q HN -0.023 nan 8.270 nan 0.000 0.452 694 P HA 0.044 nan 4.420 nan 0.000 0.269 694 P C -0.770 176.595 177.300 0.109 0.000 1.209 694 P CA -0.076 63.068 63.100 0.073 0.000 0.776 694 P CB 0.478 32.218 31.700 0.067 0.000 0.876 695 D N 1.112 121.598 120.400 0.145 0.000 2.545 695 D HA 0.059 4.569 4.640 -0.217 0.000 0.227 695 D C 0.365 176.720 176.300 0.092 0.000 1.150 695 D CA 0.382 54.457 54.000 0.124 0.000 1.046 695 D CB -0.238 40.648 40.800 0.145 0.000 1.098 695 D HN 0.274 nan 8.370 nan 0.000 0.502 696 S N 0.099 115.854 115.700 0.092 0.000 2.654 696 S HA 0.245 4.585 4.470 -0.217 0.000 0.283 696 S C 1.102 175.770 174.600 0.114 0.000 1.180 696 S CA -0.832 57.431 58.200 0.104 0.000 1.021 696 S CB 1.440 64.702 63.200 0.103 0.000 1.018 696 S HN 0.220 nan 8.310 nan 0.000 0.532 697 F N 2.194 122.146 119.950 0.004 0.000 2.065 697 F HA -0.082 4.314 4.527 -0.218 0.000 0.298 697 F C 2.494 178.311 175.800 0.030 0.000 1.112 697 F CA 2.091 60.099 58.000 0.014 0.000 1.212 697 F CB -1.205 37.809 39.000 0.023 0.000 0.975 697 F HN 0.791 nan 8.300 nan 0.000 0.476 698 A N 0.506 123.299 122.820 -0.045 0.000 1.884 698 A HA -0.190 4.000 4.320 -0.217 0.000 0.219 698 A C 2.461 179.956 177.584 -0.148 0.000 1.197 698 A CA 2.718 54.667 52.037 -0.146 0.000 0.637 698 A CB -1.731 17.276 19.000 0.012 0.000 0.827 698 A HN 0.606 nan 8.150 nan 0.000 0.450 699 A N -0.665 122.131 122.820 -0.040 0.000 1.898 699 A HA 0.028 4.218 4.320 -0.217 0.000 0.216 699 A C 2.216 179.813 177.584 0.022 0.000 1.181 699 A CA 1.417 53.470 52.037 0.025 0.000 0.620 699 A CB -0.603 18.461 19.000 0.106 0.000 0.819 699 A HN 0.476 nan 8.150 nan 0.000 0.442 700 L N -0.567 120.634 121.223 -0.038 0.000 1.989 700 L HA -0.186 4.024 4.340 -0.217 0.000 0.211 700 L C 2.500 179.282 176.870 -0.147 0.000 1.071 700 L CA 0.939 55.718 54.840 -0.102 0.000 0.749 700 L CB -0.499 41.512 42.059 -0.080 0.000 0.890 700 L HN 0.305 nan 8.230 nan 0.000 0.431 701 L N -0.752 120.310 121.223 -0.269 0.000 2.141 701 L HA -0.141 4.069 4.340 -0.217 0.000 0.209 701 L C 2.680 179.348 176.870 -0.336 0.000 1.094 701 L CA 1.489 56.127 54.840 -0.337 0.000 0.763 701 L CB -1.159 40.570 42.059 -0.550 0.000 0.908 701 L HN 0.249 nan 8.230 nan 0.000 0.437 702 S N -0.530 115.001 115.700 -0.281 0.000 2.382 702 S HA -0.131 4.209 4.470 -0.217 0.000 0.228 702 S C 2.186 176.686 174.600 -0.167 0.000 1.027 702 S CA 1.340 59.400 58.200 -0.234 0.000 0.991 702 S CB 0.025 63.142 63.200 -0.138 0.000 0.823 702 S HN 0.387 nan 8.310 nan 0.000 0.469 703 S N 1.311 116.950 115.700 -0.103 0.000 2.395 703 S HA 0.174 4.514 4.470 -0.217 0.000 0.225 703 S C 1.744 176.254 174.600 -0.150 0.000 1.027 703 S CA 0.470 58.636 58.200 -0.056 0.000 0.965 703 S CB -0.260 62.966 63.200 0.043 0.000 0.812 703 S HN 0.353 nan 8.310 nan 0.000 0.482 704 L N 1.689 122.772 121.223 -0.234 0.000 2.083 704 L HA -0.134 4.076 4.340 -0.217 0.000 0.209 704 L C 2.071 178.800 176.870 -0.236 0.000 1.083 704 L CA 0.927 55.576 54.840 -0.318 0.000 0.752 704 L CB -0.542 41.276 42.059 -0.402 0.000 0.899 704 L HN 0.284 nan 8.230 nan 0.000 0.433 705 N N -0.266 118.279 118.700 -0.260 0.000 2.188 705 N HA -0.197 4.413 4.740 -0.217 0.000 0.184 705 N C 1.777 177.191 175.510 -0.159 0.000 1.018 705 N CA 0.988 53.883 53.050 -0.258 0.000 0.858 705 N CB -0.121 38.072 38.487 -0.490 0.000 0.989 705 N HN 0.246 nan 8.380 nan 0.000 0.426 706 E N 1.080 121.200 120.200 -0.133 0.000 2.110 706 E HA -0.096 4.124 4.350 -0.217 0.000 0.193 706 E C 1.825 178.393 176.600 -0.053 0.000 0.988 706 E CA 0.544 56.899 56.400 -0.075 0.000 0.804 706 E CB -0.411 29.259 29.700 -0.050 0.000 0.745 706 E HN 0.213 nan 8.360 nan 0.000 0.458 707 L N -0.155 121.029 121.223 -0.065 0.000 2.093 707 L HA 0.084 4.294 4.340 -0.217 0.000 0.208 707 L C 2.103 178.959 176.870 -0.023 0.000 1.085 707 L CA 2.279 57.095 54.840 -0.040 0.000 0.755 707 L CB -0.967 41.052 42.059 -0.067 0.000 0.904 707 L HN 0.225 nan 8.230 nan 0.000 0.435 708 G N -1.110 107.664 108.800 -0.043 0.000 2.404 708 G HA2 -0.324 3.506 3.960 -0.217 0.000 0.215 708 G HA3 -0.324 3.506 3.960 -0.217 0.000 0.215 708 G C 1.463 176.322 174.900 -0.068 0.000 1.174 708 G CA 0.800 45.889 45.100 -0.018 0.000 0.780 708 G HN 0.461 nan 8.290 nan 0.000 0.537 709 E N 0.564 120.715 120.200 -0.081 0.000 2.058 709 E HA -0.124 4.096 4.350 -0.217 0.000 0.194 709 E C 2.635 179.217 176.600 -0.029 0.000 0.997 709 E CA 1.204 57.556 56.400 -0.079 0.000 0.801 709 E CB -0.154 29.512 29.700 -0.057 0.000 0.746 709 E HN 0.430 nan 8.360 nan 0.000 0.450 710 R N -0.266 120.239 120.500 0.009 0.000 2.081 710 R HA -0.099 4.111 4.340 -0.217 0.000 0.235 710 R C 2.610 179.008 176.300 0.163 0.000 1.131 710 R CA 1.611 57.757 56.100 0.076 0.000 0.960 710 R CB -0.270 30.076 30.300 0.076 0.000 0.856 710 R HN 0.326 nan 8.270 nan 0.000 0.436 711 Q N 0.487 120.350 119.800 0.105 0.000 2.224 711 Q HA -0.063 4.147 4.340 -0.217 0.000 0.203 711 Q C 2.185 178.262 176.000 0.127 0.000 0.970 711 Q CA 0.754 56.633 55.803 0.127 0.000 0.865 711 Q CB 0.040 28.822 28.738 0.072 0.000 0.922 711 Q HN 0.377 nan 8.270 nan 0.000 0.445 712 L N -0.114 121.135 121.223 0.043 0.000 2.042 712 L HA -0.213 3.997 4.340 -0.217 0.000 0.210 712 L C 2.219 179.103 176.870 0.024 0.000 1.076 712 L CA 0.963 55.796 54.840 -0.012 0.000 0.749 712 L CB -0.318 41.658 42.059 -0.137 0.000 0.893 712 L HN 0.147 nan 8.230 nan 0.000 0.432 713 V N -0.729 119.196 119.914 0.019 0.000 2.287 713 V HA -0.335 3.655 4.120 -0.217 0.000 0.248 713 V C 2.234 178.298 176.094 -0.051 0.000 1.053 713 V CA 2.056 64.331 62.300 -0.043 0.000 1.027 713 V CB -0.889 30.864 31.823 -0.118 0.000 0.646 713 V HN 0.492 nan 8.190 nan 0.000 0.447 714 H N -0.810 118.280 119.070 0.034 0.000 2.423 714 H HA -0.058 4.369 4.556 -0.216 0.000 0.297 714 H C 2.152 177.540 175.328 0.100 0.000 1.075 714 H CA 1.495 57.577 56.048 0.057 0.000 1.342 714 H CB -0.328 29.452 29.762 0.031 0.000 1.395 714 H HN 0.225 nan 8.280 nan 0.000 0.530 715 V N -0.053 119.977 119.914 0.194 0.000 2.343 715 V HA -0.224 3.766 4.120 -0.217 0.000 0.247 715 V C 2.315 178.542 176.094 0.221 0.000 1.051 715 V CA 1.429 63.850 62.300 0.202 0.000 1.036 715 V CB -0.478 31.432 31.823 0.146 0.000 0.654 715 V HN 0.270 nan 8.190 nan 0.000 0.451 716 V N -0.123 119.862 119.914 0.119 0.000 2.287 716 V HA -0.302 3.688 4.120 -0.217 0.000 0.248 716 V C 2.425 178.556 176.094 0.061 0.000 1.053 716 V CA 2.184 64.527 62.300 0.072 0.000 1.027 716 V CB -0.738 31.113 31.823 0.047 0.000 0.646 716 V HN 0.541 nan 8.190 nan 0.000 0.447 717 K N -1.233 119.214 120.400 0.077 0.000 2.057 717 K HA -0.242 3.948 4.320 -0.217 0.000 0.207 717 K C 1.952 178.610 176.600 0.097 0.000 1.049 717 K CA 1.983 58.312 56.287 0.069 0.000 0.931 717 K CB -0.354 32.175 32.500 0.049 0.000 0.714 717 K HN 0.628 nan 8.250 nan 0.000 0.440 718 W N 1.780 123.056 121.300 -0.039 0.000 2.333 718 W HA -0.254 4.276 4.660 -0.216 0.000 0.316 718 W C 2.202 178.636 176.519 -0.142 0.000 1.215 718 W CA 2.251 59.563 57.345 -0.055 0.000 1.278 718 W CB -0.525 28.915 29.460 -0.033 0.000 1.154 718 W HN 0.077 nan 8.180 nan 0.000 0.486 719 A N 0.882 123.559 122.820 -0.239 0.000 1.873 719 A HA -0.270 3.920 4.320 -0.217 0.000 0.218 719 A C 1.921 179.008 177.584 -0.829 0.000 1.193 719 A CA 2.319 53.828 52.037 -0.881 0.000 0.629 719 A CB -0.956 17.543 19.000 -0.835 0.000 0.826 719 A HN 0.428 nan 8.150 nan 0.000 0.447 720 K N -0.320 119.885 120.400 -0.326 0.000 2.515 720 K HA 0.102 4.292 4.320 -0.217 0.000 0.196 720 K C 1.548 178.157 176.600 0.015 0.000 1.038 720 K CA 0.633 56.952 56.287 0.054 0.000 0.967 720 K CB -0.171 32.408 32.500 0.132 0.000 0.780 720 K HN 0.470 nan 8.250 nan 0.000 0.483 721 A N 0.604 123.348 122.820 -0.126 0.000 2.267 721 A HA 0.169 4.359 4.320 -0.217 0.000 0.213 721 A C 0.614 178.121 177.584 -0.129 0.000 1.192 721 A CA -0.206 51.776 52.037 -0.090 0.000 0.851 721 A CB 0.134 19.084 19.000 -0.083 0.000 0.881 721 A HN 0.093 nan 8.150 nan 0.000 0.494 722 L N 1.191 122.277 121.223 -0.229 0.000 2.426 722 L HA 0.226 4.436 4.340 -0.217 0.000 0.271 722 L C -2.284 174.671 176.870 0.143 0.000 1.169 722 L CA -1.883 52.880 54.840 -0.129 0.000 0.836 722 L CB 0.473 42.367 42.059 -0.275 0.000 1.112 722 L HN 0.028 nan 8.230 nan 0.000 0.465 723 P HA -0.002 nan 4.420 nan 0.000 0.261 723 P C 0.771 178.270 177.300 0.331 0.000 1.183 723 P CA 0.902 64.142 63.100 0.234 0.000 0.761 723 P CB 0.684 32.514 31.700 0.217 0.000 0.785 724 G N 2.778 111.737 108.800 0.264 0.000 2.284 724 G HA2 -0.407 3.423 3.960 -0.217 0.000 0.261 724 G HA3 -0.407 3.423 3.960 -0.217 0.000 0.261 724 G C 0.948 176.072 174.900 0.373 0.000 0.997 724 G CA 0.356 45.635 45.100 0.300 0.000 0.621 724 G HN 0.495 nan 8.290 nan 0.000 0.534 725 F N 1.683 121.772 119.950 0.232 0.000 2.095 725 F HA 0.002 4.399 4.527 -0.216 0.000 0.298 725 F C 2.692 178.604 175.800 0.187 0.000 1.104 725 F CA 2.423 60.552 58.000 0.215 0.000 1.232 725 F CB -0.239 38.819 39.000 0.097 0.000 0.987 725 F HN 0.183 nan 8.300 nan 0.000 0.475 726 R N -0.026 120.595 120.500 0.202 0.000 2.355 726 R HA -0.165 4.045 4.340 -0.217 0.000 0.219 726 R C 1.230 177.519 176.300 -0.018 0.000 1.107 726 R CA 1.107 57.244 56.100 0.062 0.000 1.021 726 R CB -0.567 29.795 30.300 0.104 0.000 0.852 726 R HN 0.338 nan 8.270 nan 0.000 0.475 727 N N -0.319 118.411 118.700 0.050 0.000 2.412 727 N HA 0.068 4.678 4.740 -0.217 0.000 0.184 727 N C -0.164 175.205 175.510 -0.235 0.000 1.101 727 N CA 0.159 53.157 53.050 -0.087 0.000 0.881 727 N CB 0.315 38.810 38.487 0.014 0.000 0.969 727 N HN 0.026 nan 8.380 nan 0.000 0.459 728 L N 0.365 121.581 121.223 -0.011 0.000 2.453 728 L HA 0.112 4.322 4.340 -0.217 0.000 0.261 728 L C 0.999 177.837 176.870 -0.053 0.000 1.179 728 L CA -0.564 54.307 54.840 0.052 0.000 0.813 728 L CB 0.272 42.336 42.059 0.009 0.000 1.110 728 L HN 0.302 nan 8.230 nan 0.000 0.466 729 H N 0.943 119.969 119.070 -0.072 0.000 2.948 729 H HA -0.065 4.361 4.556 -0.217 0.000 0.351 729 H C 0.842 176.118 175.328 -0.086 0.000 1.079 729 H CA 0.531 56.533 56.048 -0.077 0.000 1.407 729 H CB 1.416 31.155 29.762 -0.039 0.000 1.373 729 H HN 0.473 nan 8.280 nan 0.000 0.605 730 V N 4.729 124.710 119.914 0.113 0.000 2.282 730 V HA -0.274 3.716 4.120 -0.217 0.000 0.249 730 V C 1.580 177.772 176.094 0.165 0.000 1.057 730 V CA 2.577 64.939 62.300 0.103 0.000 1.032 730 V CB -0.219 31.626 31.823 0.037 0.000 0.645 730 V HN 0.785 nan 8.190 nan 0.000 0.447 731 D N -0.180 120.394 120.400 0.290 0.000 2.178 731 D HA -0.150 4.360 4.640 -0.217 0.000 0.201 731 D C 1.854 178.153 176.300 -0.002 0.000 0.980 731 D CA 1.602 55.633 54.000 0.051 0.000 0.842 731 D CB -0.348 40.391 40.800 -0.102 0.000 0.948 731 D HN 0.562 nan 8.370 nan 0.000 0.472 732 D N 0.626 121.036 120.400 0.018 0.000 2.183 732 D HA -0.081 4.429 4.640 -0.217 0.000 0.203 732 D C 2.089 178.401 176.300 0.020 0.000 0.969 732 D CA 0.494 54.502 54.000 0.013 0.000 0.842 732 D CB -0.095 40.741 40.800 0.060 0.000 0.957 732 D HN 0.350 nan 8.370 nan 0.000 0.484 733 Q N 0.113 119.897 119.800 -0.027 0.000 2.050 733 Q HA -0.105 4.105 4.340 -0.217 0.000 0.202 733 Q C 2.212 178.321 176.000 0.182 0.000 0.980 733 Q CA 1.037 56.817 55.803 -0.039 0.000 0.840 733 Q CB -0.102 28.543 28.738 -0.156 0.000 0.898 733 Q HN 0.258 nan 8.270 nan 0.000 0.424 734 M N 0.016 119.663 119.600 0.080 0.000 2.200 734 M HA -0.097 4.253 4.480 -0.217 0.000 0.265 734 M C 2.039 178.297 176.300 -0.070 0.000 1.066 734 M CA 1.347 56.670 55.300 0.038 0.000 1.127 734 M CB -0.033 32.573 32.600 0.010 0.000 1.379 734 M HN 0.226 nan 8.290 nan 0.000 0.420 735 A N 0.117 122.861 122.820 -0.127 0.000 1.865 735 A HA -0.166 4.024 4.320 -0.217 0.000 0.217 735 A C 2.066 179.371 177.584 -0.465 0.000 1.191 735 A CA 2.327 54.136 52.037 -0.379 0.000 0.623 735 A CB -1.542 17.356 19.000 -0.170 0.000 0.826 735 A HN 0.560 nan 8.150 nan 0.000 0.444 736 V N -1.719 118.159 119.914 -0.059 0.000 2.407 736 V HA -0.219 3.771 4.120 -0.217 0.000 0.248 736 V C 2.263 178.417 176.094 0.100 0.000 1.055 736 V CA 1.999 64.359 62.300 0.100 0.000 1.049 736 V CB -0.973 30.999 31.823 0.249 0.000 0.662 736 V HN 0.477 nan 8.190 nan 0.000 0.455 737 I N 0.262 120.898 120.570 0.109 0.000 2.252 737 I HA -0.227 3.813 4.170 -0.217 0.000 0.245 737 I C 2.976 179.228 176.117 0.226 0.000 1.102 737 I CA 1.883 63.273 61.300 0.152 0.000 1.385 737 I CB -0.385 37.697 38.000 0.138 0.000 1.064 737 I HN 0.324 nan 8.210 nan 0.000 0.414 738 Q N -0.458 119.385 119.800 0.070 0.000 2.224 738 Q HA -0.190 4.020 4.340 -0.217 0.000 0.203 738 Q C 1.769 177.992 176.000 0.371 0.000 0.970 738 Q CA 1.389 57.289 55.803 0.162 0.000 0.865 738 Q CB 0.005 28.677 28.738 -0.109 0.000 0.922 738 Q HN 0.535 nan 8.270 nan 0.000 0.445 739 Y N -0.898 119.545 120.300 0.239 0.000 2.476 739 Y HA 0.036 4.456 4.550 -0.217 0.000 0.283 739 Y C 2.348 178.265 175.900 0.027 0.000 1.109 739 Y CA 0.694 58.851 58.100 0.095 0.000 1.246 739 Y CB -0.051 38.422 38.460 0.023 0.000 1.068 739 Y HN 0.090 nan 8.280 nan 0.000 0.552 740 S N -0.137 115.692 115.700 0.215 0.000 2.540 740 S HA -0.036 4.304 4.470 -0.217 0.000 0.218 740 S C 1.595 176.223 174.600 0.047 0.000 0.977 740 S CA -0.322 57.930 58.200 0.086 0.000 0.918 740 S CB -0.972 62.281 63.200 0.088 0.000 0.806 740 S HN 0.593 nan 8.310 nan 0.000 0.496 741 W N 1.134 122.501 121.300 0.112 0.000 2.342 741 W HA -0.120 4.411 4.660 -0.215 0.000 0.297 741 W C 1.616 178.181 176.519 0.077 0.000 1.213 741 W CA 0.985 58.379 57.345 0.081 0.000 1.251 741 W CB -1.122 28.387 29.460 0.083 0.000 1.136 741 W HN 0.409 nan 8.180 nan 0.000 0.526 742 M N 2.678 121.816 119.600 -0.770 0.000 2.067 742 M HA 0.051 4.401 4.480 -0.217 0.000 0.260 742 M C 2.460 178.603 176.300 -0.261 0.000 1.069 742 M CA 2.975 57.870 55.300 -0.677 0.000 1.117 742 M CB -1.253 30.698 32.600 -1.081 0.000 1.334 742 M HN 0.003 nan 8.290 nan 0.000 0.407 743 G N -0.034 108.634 108.800 -0.220 0.000 2.418 743 G HA2 -0.175 3.655 3.960 -0.217 0.000 0.217 743 G HA3 -0.175 3.655 3.960 -0.217 0.000 0.217 743 G C 1.528 176.432 174.900 0.007 0.000 1.158 743 G CA 1.161 46.206 45.100 -0.092 0.000 0.771 743 G HN 0.495 nan 8.290 nan 0.000 0.545 744 L N -0.260 120.965 121.223 0.004 0.000 1.989 744 L HA -0.117 4.093 4.340 -0.217 0.000 0.211 744 L C 3.136 180.056 176.870 0.084 0.000 1.071 744 L CA 1.455 56.308 54.840 0.022 0.000 0.749 744 L CB -0.324 41.726 42.059 -0.016 0.000 0.890 744 L HN 0.238 nan 8.230 nan 0.000 0.431 745 M N -1.403 118.258 119.600 0.103 0.000 2.175 745 M HA -0.168 4.182 4.480 -0.217 0.000 0.264 745 M C 2.276 178.670 176.300 0.158 0.000 1.063 745 M CA 1.161 56.540 55.300 0.132 0.000 1.119 745 M CB -0.291 32.422 32.600 0.188 0.000 1.377 745 M HN 0.069 nan 8.290 nan 0.000 0.415 746 V N -0.074 119.927 119.914 0.145 0.000 2.295 746 V HA -0.262 3.728 4.120 -0.217 0.000 0.246 746 V C 2.137 178.384 176.094 0.255 0.000 1.049 746 V CA 1.833 64.227 62.300 0.156 0.000 1.024 746 V CB -0.672 31.208 31.823 0.094 0.000 0.648 746 V HN 0.332 nan 8.190 nan 0.000 0.447 747 F N 1.323 121.359 119.950 0.143 0.000 2.075 747 F HA -0.176 4.220 4.527 -0.218 0.000 0.297 747 F C 2.341 178.376 175.800 0.392 0.000 1.113 747 F CA 1.542 59.715 58.000 0.289 0.000 1.218 747 F CB -0.801 38.331 39.000 0.220 0.000 0.984 747 F HN 0.085 nan 8.300 nan 0.000 0.472 748 A N 0.485 123.537 122.820 0.387 0.000 1.908 748 A HA -0.257 3.933 4.320 -0.217 0.000 0.218 748 A C 2.363 180.029 177.584 0.137 0.000 1.181 748 A CA 1.946 54.163 52.037 0.301 0.000 0.627 748 A CB -0.947 18.157 19.000 0.173 0.000 0.818 748 A HN 0.524 nan 8.150 nan 0.000 0.445 749 M N 0.029 119.699 119.600 0.116 0.000 2.086 749 M HA -0.134 4.216 4.480 -0.217 0.000 0.261 749 M C 2.145 178.430 176.300 -0.026 0.000 1.067 749 M CA 2.185 57.505 55.300 0.033 0.000 1.116 749 M CB -1.450 31.167 32.600 0.029 0.000 1.348 749 M HN 0.399 nan 8.290 nan 0.000 0.407 750 G N -0.043 108.791 108.800 0.057 0.000 2.469 750 G HA2 -0.307 3.523 3.960 -0.217 0.000 0.219 750 G HA3 -0.307 3.523 3.960 -0.217 0.000 0.219 750 G C 1.448 176.341 174.900 -0.011 0.000 1.150 750 G CA 0.892 46.065 45.100 0.123 0.000 0.763 750 G HN 0.735 nan 8.290 nan 0.000 0.561 751 W N 1.470 122.435 121.300 -0.557 0.000 2.379 751 W HA -0.016 4.513 4.660 -0.218 0.000 0.307 751 W C 2.555 178.690 176.519 -0.641 0.000 1.200 751 W CA 1.138 57.801 57.345 -1.137 0.000 1.297 751 W CB -0.171 28.214 29.460 -1.791 0.000 1.140 751 W HN 0.165 nan 8.180 nan 0.000 0.507 752 R N 0.299 120.582 120.500 -0.361 0.000 2.091 752 R HA -0.147 4.063 4.340 -0.217 0.000 0.238 752 R C 2.448 178.461 176.300 -0.477 0.000 1.136 752 R CA 2.049 57.907 56.100 -0.403 0.000 0.959 752 R CB -0.715 29.477 30.300 -0.181 0.000 0.856 752 R HN 0.067 nan 8.270 nan 0.000 0.437 753 S N 0.600 116.126 115.700 -0.289 0.000 2.382 753 S HA -0.152 4.188 4.470 -0.217 0.000 0.228 753 S C 1.474 175.926 174.600 -0.247 0.000 1.027 753 S CA 1.172 59.249 58.200 -0.204 0.000 0.991 753 S CB -0.303 62.818 63.200 -0.132 0.000 0.823 753 S HN 0.295 nan 8.310 nan 0.000 0.469 754 F N 3.028 122.687 119.950 -0.485 0.000 2.113 754 F HA -0.131 4.268 4.527 -0.214 0.000 0.297 754 F C 2.666 178.100 175.800 -0.610 0.000 1.103 754 F CA 1.886 59.573 58.000 -0.522 0.000 1.248 754 F CB -1.207 37.434 39.000 -0.599 0.000 0.999 754 F HN 0.296 nan 8.300 nan 0.000 0.475 755 T N -1.681 112.261 114.554 -1.019 0.000 2.904 755 T HA -0.095 4.125 4.350 -0.217 0.000 0.267 755 T C 1.798 176.080 174.700 -0.698 0.000 1.059 755 T CA 1.278 62.775 62.100 -1.005 0.000 1.137 755 T CB -0.520 67.759 68.868 -0.981 0.000 0.879 755 T HN 0.249 nan 8.240 nan 0.000 0.467 756 N N 1.585 119.892 118.700 -0.654 0.000 2.197 756 N HA 0.028 4.638 4.740 -0.217 0.000 0.184 756 N C 1.532 176.823 175.510 -0.365 0.000 1.030 756 N CA 1.734 54.430 53.050 -0.590 0.000 0.851 756 N CB 0.130 37.969 38.487 -1.079 0.000 1.003 756 N HN 0.554 nan 8.380 nan 0.000 0.430 757 V N -1.770 117.974 119.914 -0.283 0.000 2.909 757 V HA 0.367 4.357 4.120 -0.217 0.000 0.362 757 V C 0.177 176.171 176.094 -0.168 0.000 1.356 757 V CA -0.485 61.724 62.300 -0.152 0.000 1.195 757 V CB -0.445 31.367 31.823 -0.018 0.000 1.256 757 V HN 0.157 nan 8.190 nan 0.000 0.567 758 N N 1.834 120.371 118.700 -0.272 0.000 2.710 758 N HA -0.290 4.320 4.740 -0.217 0.000 0.249 758 N C 0.580 176.039 175.510 -0.085 0.000 1.059 758 N CA 1.093 54.002 53.050 -0.235 0.000 0.720 758 N CB -1.300 37.073 38.487 -0.189 0.000 0.983 758 N HN 1.044 nan 8.380 nan 0.000 0.544 759 S N -3.238 112.414 115.700 -0.079 0.000 3.490 759 S HA -0.278 4.062 4.470 -0.217 0.000 0.301 759 S C 1.153 175.715 174.600 -0.064 0.000 1.233 759 S CA 1.189 59.355 58.200 -0.057 0.000 0.914 759 S CB -1.123 62.048 63.200 -0.049 0.000 1.047 759 S HN 0.707 nan 8.310 nan 0.000 0.602 760 R N -0.228 120.239 120.500 -0.055 0.000 2.193 760 R HA 0.303 4.513 4.340 -0.217 0.000 0.213 760 R C 0.854 177.140 176.300 -0.023 0.000 1.055 760 R CA 0.997 57.078 56.100 -0.033 0.000 0.995 760 R CB 0.079 30.364 30.300 -0.026 0.000 0.893 760 R HN 0.516 nan 8.270 nan 0.000 0.459 761 M N -0.520 119.062 119.600 -0.030 0.000 2.622 761 M HA 0.300 4.650 4.480 -0.217 0.000 0.276 761 M C -1.328 174.920 176.300 -0.087 0.000 1.265 761 M CA -0.821 54.463 55.300 -0.026 0.000 0.850 761 M CB 2.542 35.152 32.600 0.017 0.000 1.720 761 M HN -0.177 nan 8.290 nan 0.000 0.465 762 L N 1.807 122.933 121.223 -0.161 0.000 2.325 762 L HA 0.207 4.417 4.340 -0.217 0.000 0.284 762 L C -0.959 175.635 176.870 -0.459 0.000 1.089 762 L CA -0.186 54.383 54.840 -0.451 0.000 0.836 762 L CB -0.047 41.523 42.059 -0.815 0.000 1.184 762 L HN 0.558 nan 8.230 nan 0.000 0.444 763 Y N 4.068 124.112 120.300 -0.426 0.000 2.736 763 Y HA 0.144 4.563 4.550 -0.218 0.000 0.339 763 Y C 0.790 176.541 175.900 -0.248 0.000 1.301 763 Y CA -0.340 57.604 58.100 -0.260 0.000 1.676 763 Y CB -0.198 38.145 38.460 -0.195 0.000 1.725 763 Y HN 0.468 nan 8.280 nan 0.000 0.466 764 F N 1.706 121.591 119.950 -0.108 0.000 2.095 764 F HA 0.006 4.405 4.527 -0.214 0.000 0.298 764 F C 1.490 177.250 175.800 -0.065 0.000 1.104 764 F CA 1.242 59.173 58.000 -0.115 0.000 1.232 764 F CB -0.466 38.393 39.000 -0.235 0.000 0.987 764 F HN 0.357 nan 8.300 nan 0.000 0.475 765 A N -2.094 120.734 122.820 0.014 0.000 2.610 765 A HA 0.527 4.717 4.320 -0.217 0.000 0.291 765 A C -2.122 175.296 177.584 -0.277 0.000 1.086 765 A CA -1.064 50.959 52.037 -0.024 0.000 0.677 765 A CB 0.375 19.386 19.000 0.019 0.000 1.278 765 A HN -0.134 nan 8.150 nan 0.000 0.414 766 P HA -0.151 nan 4.420 nan 0.000 0.216 766 P C 0.471 177.684 177.300 -0.144 0.000 1.150 766 P CA 1.928 64.951 63.100 -0.128 0.000 0.843 766 P CB 0.111 31.851 31.700 0.067 0.000 0.787 767 D N -1.822 118.542 120.400 -0.061 0.000 2.340 767 D HA 0.057 4.567 4.640 -0.217 0.000 0.217 767 D C 0.222 176.537 176.300 0.024 0.000 1.081 767 D CA 0.066 54.065 54.000 -0.000 0.000 0.842 767 D CB -0.251 40.576 40.800 0.044 0.000 0.934 767 D HN 0.115 nan 8.370 nan 0.000 0.511 768 L N 1.146 122.344 121.223 -0.042 0.000 2.475 768 L HA 0.271 4.481 4.340 -0.217 0.000 0.253 768 L C -1.480 175.444 176.870 0.090 0.000 1.483 768 L CA -0.659 54.203 54.840 0.037 0.000 0.869 768 L CB 1.439 43.518 42.059 0.034 0.000 1.086 768 L HN -0.237 nan 8.230 nan 0.000 0.514 769 V N 2.675 122.605 119.914 0.025 0.000 2.370 769 V HA 0.413 4.403 4.120 -0.217 0.000 0.279 769 V C -0.105 176.151 176.094 0.270 0.000 1.029 769 V CA -0.404 61.900 62.300 0.007 0.000 0.870 769 V CB 1.190 32.917 31.823 -0.160 0.000 0.984 769 V HN 0.248 nan 8.190 nan 0.000 0.451 770 F N 5.519 125.475 119.950 0.010 0.000 2.411 770 F HA 0.444 4.840 4.527 -0.219 0.000 0.350 770 F C 0.694 176.504 175.800 0.017 0.000 1.114 770 F CA -0.981 57.055 58.000 0.059 0.000 1.135 770 F CB 1.119 40.214 39.000 0.159 0.000 1.120 770 F HN 0.700 nan 8.300 nan 0.000 0.495 771 N N 1.733 120.507 118.700 0.124 0.000 2.671 771 N HA 0.195 4.805 4.740 -0.217 0.000 0.303 771 N C 0.728 176.312 175.510 0.123 0.000 1.277 771 N CA -0.533 52.578 53.050 0.102 0.000 0.933 771 N CB 0.327 38.864 38.487 0.083 0.000 1.190 771 N HN 0.363 nan 8.380 nan 0.000 0.600 772 E N -0.457 119.828 120.200 0.142 0.000 2.049 772 E HA -0.234 3.986 4.350 -0.217 0.000 0.198 772 E C 1.466 178.213 176.600 0.245 0.000 1.007 772 E CA 1.444 57.969 56.400 0.209 0.000 0.809 772 E CB -0.574 29.248 29.700 0.203 0.000 0.749 772 E HN 0.639 nan 8.360 nan 0.000 0.450 773 Y N 1.672 122.013 120.300 0.070 0.000 2.081 773 Y HA -0.245 4.175 4.550 -0.218 0.000 0.280 773 Y C 2.452 178.371 175.900 0.031 0.000 1.163 773 Y CA 2.032 60.161 58.100 0.048 0.000 1.135 773 Y CB -0.187 38.272 38.460 -0.001 0.000 0.970 773 Y HN -0.060 nan 8.280 nan 0.000 0.498 774 R N -0.789 119.654 120.500 -0.095 0.000 2.120 774 R HA -0.178 4.032 4.340 -0.217 0.000 0.234 774 R C 2.375 178.470 176.300 -0.343 0.000 1.123 774 R CA 1.737 57.564 56.100 -0.456 0.000 0.975 774 R CB -0.354 29.413 30.300 -0.888 0.000 0.866 774 R HN 0.423 nan 8.270 nan 0.000 0.446 775 M N -1.109 118.498 119.600 0.011 0.000 2.108 775 M HA -0.214 4.136 4.480 -0.217 0.000 0.261 775 M C 2.174 178.629 176.300 0.259 0.000 1.066 775 M CA 1.762 57.201 55.300 0.232 0.000 1.107 775 M CB -0.323 32.356 32.600 0.131 0.000 1.356 775 M HN 0.244 nan 8.290 nan 0.000 0.406 776 H N 0.182 119.357 119.070 0.174 0.000 2.363 776 H HA -0.082 4.343 4.556 -0.218 0.000 0.301 776 H C 1.883 177.181 175.328 -0.051 0.000 1.074 776 H CA 1.618 57.720 56.048 0.089 0.000 1.354 776 H CB 0.257 29.991 29.762 -0.047 0.000 1.397 776 H HN -0.043 nan 8.280 nan 0.000 0.516 777 K N 0.315 120.639 120.400 -0.128 0.000 2.147 777 K HA -0.098 4.092 4.320 -0.217 0.000 0.205 777 K C 2.385 179.014 176.600 0.048 0.000 1.049 777 K CA 1.295 57.496 56.287 -0.145 0.000 0.936 777 K CB -0.450 31.878 32.500 -0.286 0.000 0.722 777 K HN 0.473 nan 8.250 nan 0.000 0.446 778 S N 0.097 115.855 115.700 0.096 0.000 2.507 778 S HA -0.072 4.268 4.470 -0.217 0.000 0.235 778 S C 0.494 175.342 174.600 0.413 0.000 0.988 778 S CA 0.451 58.847 58.200 0.326 0.000 0.944 778 S CB -0.315 63.106 63.200 0.368 0.000 0.762 778 S HN 0.323 nan 8.310 nan 0.000 0.526 779 R N -0.018 120.556 120.500 0.124 0.000 3.878 779 R HA -0.157 4.053 4.340 -0.217 0.000 0.330 779 R C 0.093 176.455 176.300 0.103 0.000 1.186 779 R CA 1.423 57.546 56.100 0.038 0.000 0.885 779 R CB -2.521 27.724 30.300 -0.092 0.000 1.377 779 R HN 0.826 nan 8.270 nan 0.000 0.523 780 M N -3.795 115.787 119.600 -0.029 0.000 3.320 780 M HA 0.219 4.569 4.480 -0.217 0.000 0.414 780 M C 0.537 176.803 176.300 -0.056 0.000 1.553 780 M CA -0.558 54.596 55.300 -0.243 0.000 0.742 780 M CB 0.320 32.450 32.600 -0.784 0.000 1.434 780 M HN 0.030 nan 8.290 nan 0.000 0.505 781 Y N 2.551 122.819 120.300 -0.053 0.000 2.128 781 Y HA -0.277 4.142 4.550 -0.219 0.000 0.284 781 Y C 2.637 178.534 175.900 -0.005 0.000 1.154 781 Y CA 3.014 61.114 58.100 0.000 0.000 1.149 781 Y CB 0.015 38.491 38.460 0.026 0.000 0.976 781 Y HN 0.673 nan 8.280 nan 0.000 0.505 782 S N -0.584 115.219 115.700 0.172 0.000 2.383 782 S HA -0.238 4.102 4.470 -0.217 0.000 0.227 782 S C 1.702 176.276 174.600 -0.043 0.000 1.026 782 S CA 1.333 59.584 58.200 0.085 0.000 0.981 782 S CB -0.562 62.718 63.200 0.133 0.000 0.818 782 S HN 0.559 nan 8.310 nan 0.000 0.472 783 Q N 0.698 120.461 119.800 -0.061 0.000 2.119 783 Q HA 0.093 4.303 4.340 -0.217 0.000 0.201 783 Q C 2.431 178.359 176.000 -0.120 0.000 0.972 783 Q CA 1.543 57.296 55.803 -0.084 0.000 0.847 783 Q CB -1.037 27.627 28.738 -0.123 0.000 0.903 783 Q HN 0.659 nan 8.270 nan 0.000 0.433 784 C N -0.610 118.594 119.300 -0.159 0.000 2.425 784 C HA -0.068 4.262 4.460 -0.217 0.000 0.277 784 C C 2.559 177.393 174.990 -0.260 0.000 1.280 784 C CA 0.417 59.332 59.018 -0.171 0.000 1.744 784 C CB -0.753 26.899 27.740 -0.147 0.000 1.989 784 C HN 0.340 nan 8.230 nan 0.000 0.491 785 V N 0.870 120.574 119.914 -0.349 0.000 2.343 785 V HA -0.210 3.780 4.120 -0.217 0.000 0.247 785 V C 2.595 178.413 176.094 -0.460 0.000 1.051 785 V CA 1.790 63.827 62.300 -0.438 0.000 1.036 785 V CB -0.627 30.980 31.823 -0.360 0.000 0.654 785 V HN 0.507 nan 8.190 nan 0.000 0.451 786 R N -0.605 119.764 120.500 -0.218 0.000 2.081 786 R HA -0.128 4.082 4.340 -0.217 0.000 0.235 786 R C 2.313 178.584 176.300 -0.049 0.000 1.131 786 R CA 1.625 57.687 56.100 -0.063 0.000 0.960 786 R CB -0.386 29.919 30.300 0.008 0.000 0.856 786 R HN 0.454 nan 8.270 nan 0.000 0.436 787 M N -0.286 119.260 119.600 -0.090 0.000 2.175 787 M HA -0.146 4.204 4.480 -0.217 0.000 0.264 787 M C 2.444 178.694 176.300 -0.084 0.000 1.063 787 M CA 1.460 56.721 55.300 -0.065 0.000 1.119 787 M CB -0.279 32.271 32.600 -0.082 0.000 1.377 787 M HN 0.092 nan 8.290 nan 0.000 0.415 788 R N -0.527 119.880 120.500 -0.155 0.000 2.092 788 R HA -0.148 4.062 4.340 -0.217 0.000 0.231 788 R C 2.078 178.355 176.300 -0.040 0.000 1.119 788 R CA 1.312 57.331 56.100 -0.135 0.000 0.970 788 R CB -0.119 30.071 30.300 -0.184 0.000 0.864 788 R HN 0.373 nan 8.270 nan 0.000 0.440 789 H N 0.567 119.632 119.070 -0.009 0.000 2.353 789 H HA -0.153 4.288 4.556 -0.192 0.000 0.300 789 H C 1.937 177.277 175.328 0.019 0.000 1.090 789 H CA 1.515 57.603 56.048 0.066 0.000 1.327 789 H CB -0.402 29.426 29.762 0.111 0.000 1.383 789 H HN 0.177 nan 8.280 nan 0.000 0.508 790 L N 0.176 121.464 121.223 0.108 0.000 1.989 790 L HA -0.176 4.034 4.340 -0.217 0.000 0.211 790 L C 2.653 179.434 176.870 -0.148 0.000 1.071 790 L CA 2.065 56.896 54.840 -0.015 0.000 0.749 790 L CB -0.995 41.079 42.059 0.025 0.000 0.890 790 L HN 0.176 nan 8.230 nan 0.000 0.431 791 S N -1.115 114.564 115.700 -0.034 0.000 2.374 791 S HA -0.300 4.039 4.470 -0.217 0.000 0.227 791 S C 1.972 176.493 174.600 -0.132 0.000 1.037 791 S CA 1.866 60.103 58.200 0.062 0.000 1.024 791 S CB -0.335 62.870 63.200 0.008 0.000 0.861 791 S HN 0.707 nan 8.310 nan 0.000 0.456 792 Q N 0.027 119.635 119.800 -0.320 0.000 2.170 792 Q HA -0.085 4.125 4.340 -0.217 0.000 0.203 792 Q C 2.185 177.628 176.000 -0.928 0.000 0.976 792 Q CA 1.228 56.565 55.803 -0.777 0.000 0.858 792 Q CB -0.180 27.874 28.738 -1.141 0.000 0.907 792 Q HN 0.520 nan 8.270 nan 0.000 0.433 793 E N 0.340 120.277 120.200 -0.438 0.000 2.171 793 E HA -0.180 4.040 4.350 -0.217 0.000 0.197 793 E C 1.671 178.078 176.600 -0.321 0.000 0.997 793 E CA 1.002 57.328 56.400 -0.123 0.000 0.810 793 E CB -0.204 29.417 29.700 -0.132 0.000 0.738 793 E HN 0.355 nan 8.360 nan 0.000 0.467 794 F N 0.452 120.137 119.950 -0.443 0.000 2.202 794 F HA -0.108 4.291 4.527 -0.213 0.000 0.301 794 F C 2.416 177.646 175.800 -0.950 0.000 1.082 794 F CA 1.324 58.961 58.000 -0.605 0.000 1.313 794 F CB -0.796 37.734 39.000 -0.784 0.000 1.024 794 F HN 0.083 nan 8.300 nan 0.000 0.495 795 G N -1.145 107.042 108.800 -1.021 0.000 2.417 795 G HA2 -0.156 3.674 3.960 -0.217 0.000 0.212 795 G HA3 -0.156 3.674 3.960 -0.217 0.000 0.212 795 G C 1.458 176.235 174.900 -0.205 0.000 1.187 795 G CA 0.266 44.950 45.100 -0.692 0.000 0.804 795 G HN 0.227 nan 8.290 nan 0.000 0.534 796 W N 0.978 122.196 121.300 -0.136 0.000 2.321 796 W HA 0.043 4.686 4.660 -0.028 0.000 0.306 796 W C 2.187 178.676 176.519 -0.049 0.000 1.217 796 W CA 0.575 57.878 57.345 -0.070 0.000 1.257 796 W CB -0.887 28.526 29.460 -0.078 0.000 1.145 796 W HN 0.133 nan 8.180 nan 0.000 0.509 797 L N 0.174 121.491 121.223 0.157 0.000 2.591 797 L HA 0.039 4.249 4.340 -0.217 0.000 0.228 797 L C 0.634 177.568 176.870 0.107 0.000 1.133 797 L CA 0.262 55.169 54.840 0.111 0.000 0.880 797 L CB -0.864 41.242 42.059 0.078 0.000 1.033 797 L HN 0.003 nan 8.230 nan 0.000 0.450 798 Q N 0.928 120.781 119.800 0.089 0.000 2.439 798 Q HA -0.204 4.006 4.340 -0.217 0.000 0.325 798 Q C -0.259 175.851 176.000 0.183 0.000 1.372 798 Q CA 0.246 56.126 55.803 0.128 0.000 0.909 798 Q CB -1.295 27.519 28.738 0.127 0.000 1.167 798 Q HN 0.298 nan 8.270 nan 0.000 0.418 799 I N 1.545 122.254 120.570 0.231 0.000 2.618 799 I HA -0.003 4.037 4.170 -0.217 0.000 0.284 799 I C 1.628 177.988 176.117 0.406 0.000 1.146 799 I CA 0.787 62.295 61.300 0.347 0.000 1.425 799 I CB 0.088 38.417 38.000 0.547 0.000 1.383 799 I HN 0.288 nan 8.210 nan 0.000 0.562 800 T N 4.441 119.177 114.554 0.303 0.000 2.882 800 T HA 0.302 4.522 4.350 -0.217 0.000 0.287 800 T C -1.793 173.058 174.700 0.251 0.000 1.014 800 T CA -1.637 60.629 62.100 0.276 0.000 1.049 800 T CB 1.360 70.340 68.868 0.187 0.000 1.001 800 T HN 0.315 nan 8.240 nan 0.000 0.525 801 P HA -0.102 nan 4.420 nan 0.000 0.216 801 P C 1.514 178.846 177.300 0.055 0.000 1.150 801 P CA 0.992 64.148 63.100 0.093 0.000 0.837 801 P CB 0.044 31.852 31.700 0.180 0.000 0.786 802 Q N -0.162 119.696 119.800 0.098 0.000 2.084 802 Q HA -0.163 4.047 4.340 -0.217 0.000 0.202 802 Q C 2.045 178.107 176.000 0.103 0.000 0.978 802 Q CA 1.568 57.426 55.803 0.092 0.000 0.844 802 Q CB -0.911 27.890 28.738 0.105 0.000 0.898 802 Q HN 0.426 nan 8.270 nan 0.000 0.426 803 E N -0.477 119.802 120.200 0.131 0.000 2.106 803 E HA -0.168 4.052 4.350 -0.217 0.000 0.192 803 E C 1.655 178.353 176.600 0.163 0.000 0.984 803 E CA 0.873 57.368 56.400 0.158 0.000 0.806 803 E CB -0.252 29.561 29.700 0.190 0.000 0.750 803 E HN 0.319 nan 8.360 nan 0.000 0.458 804 F N 1.737 121.646 119.950 -0.068 0.000 2.102 804 F HA -0.172 4.224 4.527 -0.218 0.000 0.298 804 F C 1.850 177.620 175.800 -0.051 0.000 1.105 804 F CA 1.296 59.181 58.000 -0.191 0.000 1.239 804 F CB -0.217 38.117 39.000 -1.110 0.000 0.991 804 F HN -0.101 nan 8.300 nan 0.000 0.474 805 L N -0.716 120.321 121.223 -0.310 0.000 2.017 805 L HA -0.268 3.942 4.340 -0.217 0.000 0.208 805 L C 2.845 179.679 176.870 -0.059 0.000 1.073 805 L CA 1.541 56.216 54.840 -0.274 0.000 0.745 805 L CB -1.087 40.931 42.059 -0.068 0.000 0.894 805 L HN 0.393 nan 8.230 nan 0.000 0.432 806 C N -0.049 119.299 119.300 0.079 0.000 2.440 806 C HA -0.143 4.187 4.460 -0.217 0.000 0.278 806 C C 2.915 178.020 174.990 0.191 0.000 1.295 806 C CA 0.640 59.800 59.018 0.237 0.000 1.738 806 C CB -0.475 27.435 27.740 0.283 0.000 1.987 806 C HN 0.434 nan 8.230 nan 0.000 0.492 807 M N 0.098 119.761 119.600 0.104 0.000 2.117 807 M HA -0.150 4.200 4.480 -0.217 0.000 0.262 807 M C 2.310 178.550 176.300 -0.100 0.000 1.065 807 M CA 1.882 57.206 55.300 0.039 0.000 1.114 807 M CB -0.516 32.162 32.600 0.130 0.000 1.361 807 M HN 0.375 nan 8.290 nan 0.000 0.408 808 K N 0.518 120.854 120.400 -0.107 0.000 2.097 808 K HA -0.105 4.085 4.320 -0.217 0.000 0.205 808 K C 1.880 178.544 176.600 0.108 0.000 1.050 808 K CA 1.385 57.589 56.287 -0.139 0.000 0.938 808 K CB -0.070 32.247 32.500 -0.305 0.000 0.718 808 K HN 0.263 nan 8.250 nan 0.000 0.442 809 A N 1.127 124.106 122.820 0.265 0.000 1.933 809 A HA -0.125 4.065 4.320 -0.217 0.000 0.218 809 A C 1.995 179.732 177.584 0.255 0.000 1.175 809 A CA 1.021 53.281 52.037 0.372 0.000 0.628 809 A CB -0.478 18.818 19.000 0.493 0.000 0.814 809 A HN 0.288 nan 8.150 nan 0.000 0.444 810 L N -0.456 120.920 121.223 0.254 0.000 2.141 810 L HA -0.086 4.124 4.340 -0.217 0.000 0.209 810 L C 2.403 179.361 176.870 0.146 0.000 1.094 810 L CA 1.311 56.310 54.840 0.265 0.000 0.763 810 L CB -1.158 41.039 42.059 0.230 0.000 0.908 810 L HN 0.424 nan 8.230 nan 0.000 0.437 811 L N -0.808 120.416 121.223 0.003 0.000 2.191 811 L HA -0.234 3.976 4.340 -0.217 0.000 0.212 811 L C 2.449 179.298 176.870 -0.035 0.000 1.103 811 L CA 0.442 55.245 54.840 -0.061 0.000 0.769 811 L CB -0.440 41.513 42.059 -0.177 0.000 0.908 811 L HN 0.240 nan 8.230 nan 0.000 0.438 812 L N -0.737 120.429 121.223 -0.095 0.000 2.201 812 L HA -0.120 4.090 4.340 -0.217 0.000 0.212 812 L C 1.184 177.823 176.870 -0.386 0.000 1.105 812 L CA 1.721 56.387 54.840 -0.289 0.000 0.775 812 L CB -0.269 41.436 42.059 -0.590 0.000 0.913 812 L HN 0.053 nan 8.230 nan 0.000 0.440 813 F N -1.273 118.716 119.950 0.066 0.000 2.837 813 F HA 0.270 4.667 4.527 -0.218 0.000 0.298 813 F C 1.638 177.560 175.800 0.203 0.000 1.161 813 F CA 0.278 58.365 58.000 0.146 0.000 1.353 813 F CB -0.541 38.324 39.000 -0.224 0.000 0.951 813 F HN 0.168 nan 8.300 nan 0.000 0.508 814 S N -0.276 115.551 115.700 0.213 0.000 2.578 814 S HA 0.393 4.733 4.470 -0.217 0.000 0.231 814 S C 0.081 174.690 174.600 0.015 0.000 0.994 814 S CA -0.248 58.001 58.200 0.082 0.000 0.956 814 S CB 0.037 63.232 63.200 -0.008 0.000 0.870 814 S HN 0.309 nan 8.310 nan 0.000 0.494 815 I N 1.598 122.213 120.570 0.075 0.000 2.627 815 I HA 0.557 4.597 4.170 -0.217 0.000 0.288 815 I C -1.687 174.431 176.117 0.002 0.000 1.202 815 I CA -1.169 60.128 61.300 -0.005 0.000 1.050 815 I CB 1.766 39.761 38.000 -0.008 0.000 1.264 815 I HN 0.406 nan 8.210 nan 0.000 0.429 816 I N 5.264 125.764 120.570 -0.117 0.000 3.191 816 I HA 0.740 4.780 4.170 -0.217 0.000 0.313 816 I C -2.868 173.101 176.117 -0.246 0.000 1.193 816 I CA -2.410 58.785 61.300 -0.176 0.000 0.968 816 I CB 2.256 40.057 38.000 -0.332 0.000 1.262 816 I HN 0.205 nan 8.210 nan 0.000 0.456 817 P HA 0.083 nan 4.420 nan 0.000 0.271 817 P C 0.848 178.058 177.300 -0.151 0.000 1.218 817 P CA -0.199 62.771 63.100 -0.218 0.000 0.780 817 P CB 1.843 33.463 31.700 -0.133 0.000 0.901 818 V N 1.790 121.626 119.914 -0.131 0.000 2.392 818 V HA -0.220 3.770 4.120 -0.217 0.000 0.249 818 V C 1.534 177.585 176.094 -0.072 0.000 1.059 818 V CA 2.542 64.788 62.300 -0.091 0.000 1.051 818 V CB -1.447 30.331 31.823 -0.076 0.000 0.658 818 V HN 0.659 nan 8.190 nan 0.000 0.455 819 D N -0.012 120.346 120.400 -0.070 0.000 2.519 819 D HA 0.344 4.854 4.640 -0.217 0.000 0.238 819 D C 0.893 177.160 176.300 -0.054 0.000 1.192 819 D CA 0.544 54.513 54.000 -0.052 0.000 0.835 819 D CB -0.513 40.261 40.800 -0.044 0.000 0.975 819 D HN 0.427 nan 8.370 nan 0.000 0.490 820 G N -0.418 108.340 108.800 -0.071 0.000 2.953 820 G HA2 -0.219 3.611 3.960 -0.217 0.000 0.421 820 G HA3 -0.219 3.611 3.960 -0.217 0.000 0.421 820 G C -0.378 174.473 174.900 -0.081 0.000 1.531 820 G CA -0.165 44.886 45.100 -0.081 0.000 0.971 820 G HN 0.397 nan 8.290 nan 0.000 0.558 821 L N -0.141 121.022 121.223 -0.099 0.000 2.448 821 L HA 0.487 4.697 4.340 -0.217 0.000 0.258 821 L C 1.992 178.831 176.870 -0.051 0.000 1.104 821 L CA -0.369 54.423 54.840 -0.081 0.000 0.800 821 L CB 0.878 42.868 42.059 -0.115 0.000 1.241 821 L HN 0.790 nan 8.230 nan 0.000 0.472 822 K N 0.399 120.752 120.400 -0.078 0.000 2.113 822 K HA -0.098 4.092 4.320 -0.217 0.000 0.208 822 K C 0.250 176.843 176.600 -0.012 0.000 1.047 822 K CA 1.565 57.787 56.287 -0.110 0.000 0.928 822 K CB 0.097 32.399 32.500 -0.331 0.000 0.716 822 K HN 0.443 nan 8.250 nan 0.000 0.446 823 N N 0.598 119.330 118.700 0.053 0.000 2.791 823 N HA 0.040 4.650 4.740 -0.217 0.000 0.265 823 N C -0.296 175.319 175.510 0.175 0.000 1.580 823 N CA -0.176 52.949 53.050 0.124 0.000 0.809 823 N CB 1.464 40.053 38.487 0.170 0.000 1.178 823 N HN 0.102 nan 8.380 nan 0.000 0.499 824 Q N 0.765 120.634 119.800 0.115 0.000 2.135 824 Q HA -0.087 4.123 4.340 -0.217 0.000 0.204 824 Q C 1.484 177.608 176.000 0.206 0.000 0.981 824 Q CA 1.351 57.236 55.803 0.137 0.000 0.856 824 Q CB 0.319 29.093 28.738 0.060 0.000 0.902 824 Q HN 0.335 nan 8.270 nan 0.000 0.425 825 K N 0.030 120.528 120.400 0.163 0.000 2.001 825 K HA -0.165 4.025 4.320 -0.217 0.000 0.214 825 K C 1.996 178.702 176.600 0.177 0.000 1.050 825 K CA 1.090 57.465 56.287 0.148 0.000 0.934 825 K CB -0.978 31.601 32.500 0.132 0.000 0.718 825 K HN 0.201 nan 8.250 nan 0.000 0.443 826 F N 0.859 120.859 119.950 0.084 0.000 2.171 826 F HA -0.179 4.219 4.527 -0.216 0.000 0.300 826 F C 2.237 178.084 175.800 0.078 0.000 1.090 826 F CA 0.909 58.947 58.000 0.063 0.000 1.293 826 F CB -0.413 38.624 39.000 0.061 0.000 1.013 826 F HN 0.020 nan 8.300 nan 0.000 0.486 827 F N 1.160 121.151 119.950 0.068 0.000 2.102 827 F HA -0.209 4.188 4.527 -0.217 0.000 0.298 827 F C 2.216 177.959 175.800 -0.095 0.000 1.105 827 F CA 2.080 60.084 58.000 0.006 0.000 1.239 827 F CB -0.698 38.360 39.000 0.095 0.000 0.991 827 F HN -0.131 nan 8.300 nan 0.000 0.474 828 D N 0.206 120.690 120.400 0.139 0.000 2.182 828 D HA -0.213 4.297 4.640 -0.217 0.000 0.201 828 D C 2.067 178.257 176.300 -0.183 0.000 0.986 828 D CA 1.575 55.577 54.000 0.003 0.000 0.847 828 D CB -0.385 40.467 40.800 0.086 0.000 0.942 828 D HN 0.557 nan 8.370 nan 0.000 0.467 829 E N 0.208 120.276 120.200 -0.220 0.000 2.047 829 E HA -0.137 4.083 4.350 -0.217 0.000 0.191 829 E C 1.989 178.343 176.600 -0.410 0.000 0.987 829 E CA 0.533 56.765 56.400 -0.281 0.000 0.799 829 E CB -0.273 29.255 29.700 -0.287 0.000 0.752 829 E HN 0.091 nan 8.360 nan 0.000 0.449 830 L N 1.350 122.211 121.223 -0.603 0.000 2.056 830 L HA -0.062 4.148 4.340 -0.217 0.000 0.207 830 L C 2.529 179.027 176.870 -0.620 0.000 1.078 830 L CA 2.025 56.496 54.840 -0.615 0.000 0.749 830 L CB -0.650 40.984 42.059 -0.708 0.000 0.901 830 L HN 0.150 nan 8.230 nan 0.000 0.433 831 R N -0.764 119.246 120.500 -0.817 0.000 2.096 831 R HA -0.214 3.996 4.340 -0.217 0.000 0.235 831 R C 2.326 178.435 176.300 -0.318 0.000 1.127 831 R CA 1.962 57.627 56.100 -0.725 0.000 0.968 831 R CB -0.379 29.513 30.300 -0.681 0.000 0.861 831 R HN 0.501 nan 8.270 nan 0.000 0.440 832 M N 0.707 120.149 119.600 -0.263 0.000 2.086 832 M HA -0.176 4.174 4.480 -0.217 0.000 0.261 832 M C 1.204 177.412 176.300 -0.153 0.000 1.067 832 M CA 2.158 57.367 55.300 -0.152 0.000 1.116 832 M CB -0.169 32.348 32.600 -0.138 0.000 1.348 832 M HN 0.159 nan 8.290 nan 0.000 0.407 833 N N -0.622 117.949 118.700 -0.214 0.000 2.205 833 N HA -0.183 4.427 4.740 -0.217 0.000 0.186 833 N C 1.299 176.603 175.510 -0.344 0.000 1.015 833 N CA 1.657 54.546 53.050 -0.267 0.000 0.862 833 N CB -0.355 37.953 38.487 -0.298 0.000 0.986 833 N HN 0.437 nan 8.380 nan 0.000 0.429 834 Y N 0.537 120.635 120.300 -0.337 0.000 2.314 834 Y HA 0.066 4.485 4.550 -0.218 0.000 0.293 834 Y C 1.882 177.704 175.900 -0.130 0.000 1.129 834 Y CA 0.671 58.619 58.100 -0.252 0.000 1.201 834 Y CB -0.113 38.220 38.460 -0.212 0.000 0.999 834 Y HN 0.085 nan 8.280 nan 0.000 0.541 835 I N -0.530 120.071 120.570 0.052 0.000 2.394 835 I HA -0.256 3.784 4.170 -0.217 0.000 0.251 835 I C 2.032 178.169 176.117 0.033 0.000 1.136 835 I CA 0.938 62.317 61.300 0.132 0.000 1.425 835 I CB -0.224 37.895 38.000 0.200 0.000 1.079 835 I HN 0.084 nan 8.210 nan 0.000 0.425 836 K N 0.769 121.116 120.400 -0.089 0.000 2.057 836 K HA -0.132 4.058 4.320 -0.217 0.000 0.207 836 K C 1.922 178.412 176.600 -0.184 0.000 1.049 836 K CA 1.167 57.371 56.287 -0.139 0.000 0.931 836 K CB -0.466 31.925 32.500 -0.182 0.000 0.714 836 K HN 0.276 nan 8.250 nan 0.000 0.440 837 E N 1.075 121.077 120.200 -0.330 0.000 2.058 837 E HA -0.182 4.038 4.350 -0.217 0.000 0.194 837 E C 2.049 178.568 176.600 -0.135 0.000 0.997 837 E CA 0.683 56.822 56.400 -0.435 0.000 0.801 837 E CB -0.417 28.628 29.700 -1.092 0.000 0.746 837 E HN 0.102 nan 8.360 nan 0.000 0.450 838 L N 1.910 123.121 121.223 -0.020 0.000 2.127 838 L HA -0.179 4.031 4.340 -0.217 0.000 0.211 838 L C 1.564 178.495 176.870 0.101 0.000 1.089 838 L CA 1.790 56.691 54.840 0.102 0.000 0.757 838 L CB -0.408 41.753 42.059 0.170 0.000 0.899 838 L HN -0.035 nan 8.230 nan 0.000 0.434 839 D N -0.649 119.777 120.400 0.043 0.000 2.084 839 D HA -0.168 4.342 4.640 -0.217 0.000 0.196 839 D C 2.228 178.527 176.300 -0.001 0.000 0.985 839 D CA 1.189 55.192 54.000 0.004 0.000 0.826 839 D CB -0.069 40.680 40.800 -0.086 0.000 0.978 839 D HN 0.383 nan 8.370 nan 0.000 0.456 840 R N 0.523 121.006 120.500 -0.029 0.000 2.094 840 R HA -0.134 4.076 4.340 -0.217 0.000 0.239 840 R C 2.637 178.952 176.300 0.025 0.000 1.137 840 R CA 0.966 57.055 56.100 -0.018 0.000 0.943 840 R CB -0.517 29.757 30.300 -0.044 0.000 0.850 840 R HN 0.264 nan 8.270 nan 0.000 0.433 841 I N 0.604 121.205 120.570 0.052 0.000 2.264 841 I HA -0.304 3.736 4.170 -0.217 0.000 0.248 841 I C 2.327 178.496 176.117 0.085 0.000 1.111 841 I CA 1.424 62.775 61.300 0.085 0.000 1.382 841 I CB -0.300 37.773 38.000 0.120 0.000 1.060 841 I HN 0.180 nan 8.210 nan 0.000 0.418 842 I N 0.667 121.290 120.570 0.089 0.000 2.286 842 I HA -0.193 3.847 4.170 -0.217 0.000 0.245 842 I C 2.649 178.807 176.117 0.068 0.000 1.104 842 I CA 1.165 62.523 61.300 0.096 0.000 1.397 842 I CB -0.390 37.688 38.000 0.129 0.000 1.072 842 I HN 0.133 nan 8.210 nan 0.000 0.417 843 A N -0.590 122.257 122.820 0.044 0.000 2.168 843 A HA -0.096 4.094 4.320 -0.217 0.000 0.215 843 A C 1.470 179.071 177.584 0.029 0.000 1.152 843 A CA 0.522 52.575 52.037 0.027 0.000 0.716 843 A CB -0.746 18.255 19.000 0.002 0.000 0.794 843 A HN 0.537 nan 8.150 nan 0.000 0.465 844 C N -0.107 119.216 119.300 0.038 0.000 2.687 844 C HA 0.590 4.920 4.460 -0.217 0.000 0.490 844 C C 1.188 176.206 174.990 0.047 0.000 1.265 844 C CA 0.162 59.203 59.018 0.038 0.000 1.569 844 C CB -1.160 26.605 27.740 0.041 0.000 2.080 844 C HN 0.701 nan 8.230 nan 0.000 0.618 845 K N 0.179 120.606 120.400 0.045 0.000 2.602 845 K HA 0.066 4.256 4.320 -0.217 0.000 0.197 845 K C -0.129 176.498 176.600 0.045 0.000 2.527 845 K CA 0.130 56.447 56.287 0.049 0.000 1.397 845 K CB -0.442 32.095 32.500 0.061 0.000 2.793 845 K HN 0.138 nan 8.250 nan 0.000 0.447 846 R N 2.315 122.844 120.500 0.048 0.000 2.473 846 R HA 0.079 4.289 4.340 -0.217 0.000 0.315 846 R C 0.757 177.077 176.300 0.034 0.000 0.972 846 R CA 0.378 56.504 56.100 0.045 0.000 1.047 846 R CB 0.514 30.844 30.300 0.050 0.000 0.932 846 R HN 0.205 nan 8.270 nan 0.000 0.411 847 K N 2.456 122.874 120.400 0.031 0.000 1.984 847 K HA -0.004 4.186 4.320 -0.217 0.000 0.209 847 K C 0.152 176.764 176.600 0.020 0.000 1.046 847 K CA 1.415 57.716 56.287 0.024 0.000 0.934 847 K CB 0.150 32.664 32.500 0.023 0.000 0.717 847 K HN 0.501 nan 8.250 nan 0.000 0.438 848 N N 0.268 118.981 118.700 0.022 0.000 2.445 848 N HA 0.074 4.684 4.740 -0.217 0.000 0.264 848 N C -1.972 173.550 175.510 0.019 0.000 1.227 848 N CA -1.019 52.042 53.050 0.018 0.000 0.963 848 N CB 0.666 39.163 38.487 0.018 0.000 1.188 848 N HN 0.098 nan 8.380 nan 0.000 0.491 849 P HA 0.013 nan 4.420 nan 0.000 0.226 849 P C 0.779 178.090 177.300 0.018 0.000 1.161 849 P CA 1.057 64.164 63.100 0.012 0.000 0.804 849 P CB 0.214 31.916 31.700 0.004 0.000 0.829 850 T N 0.310 114.874 114.554 0.018 0.000 2.962 850 T HA -0.064 4.156 4.350 -0.217 0.000 0.270 850 T C 2.013 176.733 174.700 0.034 0.000 1.088 850 T CA 1.711 63.823 62.100 0.020 0.000 1.127 850 T CB -0.467 68.408 68.868 0.012 0.000 0.883 850 T HN 0.314 nan 8.240 nan 0.000 0.493 851 S N 0.302 116.026 115.700 0.040 0.000 2.406 851 S HA -0.059 4.281 4.470 -0.217 0.000 0.224 851 S C 2.307 176.952 174.600 0.075 0.000 1.030 851 S CA 0.367 58.599 58.200 0.054 0.000 0.958 851 S CB -0.962 62.268 63.200 0.050 0.000 0.811 851 S HN 0.549 nan 8.310 nan 0.000 0.489 852 C N 1.626 120.966 119.300 0.067 0.000 2.436 852 C HA 0.021 4.351 4.460 -0.217 0.000 0.277 852 C C 3.329 178.392 174.990 0.122 0.000 1.241 852 C CA 1.168 60.236 59.018 0.083 0.000 1.721 852 C CB -1.464 26.303 27.740 0.046 0.000 2.043 852 C HN 0.717 nan 8.230 nan 0.000 0.472 853 S N 0.018 115.774 115.700 0.094 0.000 2.370 853 S HA -0.229 4.111 4.470 -0.217 0.000 0.226 853 S C 2.157 176.877 174.600 0.200 0.000 1.033 853 S CA 1.795 60.072 58.200 0.128 0.000 1.011 853 S CB -0.425 62.816 63.200 0.068 0.000 0.852 853 S HN 0.643 nan 8.310 nan 0.000 0.457 854 R N 0.098 120.684 120.500 0.143 0.000 2.075 854 R HA -0.051 4.159 4.340 -0.217 0.000 0.232 854 R C 2.505 178.929 176.300 0.207 0.000 1.126 854 R CA 1.492 57.686 56.100 0.156 0.000 0.963 854 R CB -0.271 30.085 30.300 0.094 0.000 0.858 854 R HN 0.228 nan 8.270 nan 0.000 0.435 855 R N 0.158 120.763 120.500 0.174 0.000 2.073 855 R HA -0.145 4.065 4.340 -0.217 0.000 0.234 855 R C 1.954 178.357 176.300 0.171 0.000 1.134 855 R CA 1.845 58.039 56.100 0.156 0.000 0.952 855 R CB -1.121 29.263 30.300 0.140 0.000 0.850 855 R HN 0.306 nan 8.270 nan 0.000 0.433 856 F N 0.027 120.018 119.950 0.068 0.000 2.120 856 F HA -0.254 4.145 4.527 -0.214 0.000 0.300 856 F C 1.945 177.772 175.800 0.043 0.000 1.095 856 F CA 1.875 59.894 58.000 0.032 0.000 1.249 856 F CB -0.703 38.320 39.000 0.038 0.000 0.995 856 F HN 0.207 nan 8.300 nan 0.000 0.480 857 Y N 1.117 121.457 120.300 0.066 0.000 2.181 857 Y HA -0.240 4.177 4.550 -0.222 0.000 0.288 857 Y C 2.454 178.303 175.900 -0.085 0.000 1.146 857 Y CA 2.206 60.309 58.100 0.005 0.000 1.164 857 Y CB -0.748 37.755 38.460 0.070 0.000 0.982 857 Y HN 0.222 nan 8.280 nan 0.000 0.515 858 Q N -0.126 119.638 119.800 -0.059 0.000 2.050 858 Q HA -0.173 4.037 4.340 -0.217 0.000 0.202 858 Q C 2.312 178.191 176.000 -0.201 0.000 0.980 858 Q CA 2.008 57.728 55.803 -0.139 0.000 0.840 858 Q CB -0.277 28.468 28.738 0.013 0.000 0.898 858 Q HN 0.503 nan 8.270 nan 0.000 0.424 859 L N 0.471 121.586 121.223 -0.181 0.000 2.093 859 L HA -0.140 4.070 4.340 -0.217 0.000 0.208 859 L C 2.670 179.324 176.870 -0.361 0.000 1.085 859 L CA 1.569 56.293 54.840 -0.193 0.000 0.755 859 L CB -1.078 40.904 42.059 -0.129 0.000 0.904 859 L HN 0.409 nan 8.230 nan 0.000 0.435 860 T N -3.402 110.778 114.554 -0.623 0.000 2.867 860 T HA -0.101 4.119 4.350 -0.217 0.000 0.268 860 T C 1.940 176.442 174.700 -0.331 0.000 1.057 860 T CA 0.503 62.097 62.100 -0.844 0.000 1.136 860 T CB -0.075 67.985 68.868 -1.346 0.000 0.874 860 T HN 0.074 nan 8.240 nan 0.000 0.466 861 K N 0.766 120.978 120.400 -0.313 0.000 2.062 861 K HA 0.154 4.344 4.320 -0.217 0.000 0.205 861 K C 2.231 178.753 176.600 -0.130 0.000 1.051 861 K CA 0.663 56.794 56.287 -0.261 0.000 0.941 861 K CB -0.829 31.361 32.500 -0.517 0.000 0.719 861 K HN 0.318 nan 8.250 nan 0.000 0.440 862 L N 1.547 122.686 121.223 -0.140 0.000 2.012 862 L HA -0.140 4.070 4.340 -0.217 0.000 0.210 862 L C 2.179 179.040 176.870 -0.014 0.000 1.073 862 L CA 1.465 56.269 54.840 -0.060 0.000 0.748 862 L CB -0.643 41.391 42.059 -0.041 0.000 0.891 862 L HN 0.081 nan 8.230 nan 0.000 0.431 863 L N -0.604 120.582 121.223 -0.062 0.000 2.013 863 L HA -0.273 3.937 4.340 -0.217 0.000 0.212 863 L C 2.298 179.183 176.870 0.025 0.000 1.073 863 L CA 1.595 56.394 54.840 -0.068 0.000 0.753 863 L CB -0.787 41.229 42.059 -0.072 0.000 0.890 863 L HN 0.326 nan 8.230 nan 0.000 0.432 864 D N -0.600 119.874 120.400 0.122 0.000 2.117 864 D HA -0.165 4.345 4.640 -0.217 0.000 0.197 864 D C 2.363 178.793 176.300 0.217 0.000 0.987 864 D CA 1.656 55.809 54.000 0.255 0.000 0.829 864 D CB -0.179 40.872 40.800 0.419 0.000 0.961 864 D HN 0.351 nan 8.370 nan 0.000 0.460 865 S N -0.141 115.633 115.700 0.123 0.000 2.465 865 S HA -0.117 4.223 4.470 -0.217 0.000 0.241 865 S C 2.086 176.743 174.600 0.094 0.000 1.000 865 S CA 0.705 58.964 58.200 0.098 0.000 0.964 865 S CB -0.466 62.762 63.200 0.046 0.000 0.763 865 S HN 0.086 nan 8.310 nan 0.000 0.512 866 V N 1.559 121.518 119.914 0.076 0.000 2.453 866 V HA -0.114 3.876 4.120 -0.217 0.000 0.247 866 V C 2.957 179.070 176.094 0.032 0.000 1.048 866 V CA 1.563 63.901 62.300 0.062 0.000 1.049 866 V CB -0.743 31.092 31.823 0.021 0.000 0.672 866 V HN 0.442 nan 8.190 nan 0.000 0.457 867 Q N -0.242 119.575 119.800 0.028 0.000 2.045 867 Q HA -0.184 4.026 4.340 -0.217 0.000 0.206 867 Q C 0.375 176.421 176.000 0.076 0.000 0.991 867 Q CA 2.198 58.006 55.803 0.008 0.000 0.851 867 Q CB -2.114 26.559 28.738 -0.108 0.000 0.911 867 Q HN 0.505 nan 8.270 nan 0.000 0.418 868 P HA -0.109 nan 4.420 nan 0.000 0.216 868 P C 1.442 178.778 177.300 0.059 0.000 1.150 868 P CA 1.066 64.234 63.100 0.114 0.000 0.837 868 P CB -0.152 31.615 31.700 0.111 0.000 0.786 869 I N -0.764 119.830 120.570 0.040 0.000 2.202 869 I HA -0.226 3.814 4.170 -0.217 0.000 0.242 869 I C 2.333 178.419 176.117 -0.051 0.000 1.091 869 I CA 1.418 62.723 61.300 0.009 0.000 1.368 869 I CB -0.839 37.172 38.000 0.020 0.000 1.058 869 I HN -0.088 nan 8.210 nan 0.000 0.410 870 A N 0.760 123.521 122.820 -0.099 0.000 1.902 870 A HA -0.246 3.944 4.320 -0.217 0.000 0.217 870 A C 2.457 179.840 177.584 -0.335 0.000 1.181 870 A CA 1.681 53.544 52.037 -0.291 0.000 0.623 870 A CB -0.659 18.164 19.000 -0.294 0.000 0.818 870 A HN 0.346 nan 8.150 nan 0.000 0.443 871 R N -0.162 120.304 120.500 -0.056 0.000 2.096 871 R HA -0.144 4.066 4.340 -0.217 0.000 0.235 871 R C 1.954 178.311 176.300 0.095 0.000 1.127 871 R CA 1.670 57.832 56.100 0.104 0.000 0.968 871 R CB -0.244 30.127 30.300 0.118 0.000 0.861 871 R HN 0.692 nan 8.270 nan 0.000 0.440 872 E N 0.338 120.571 120.200 0.054 0.000 2.072 872 E HA -0.174 4.046 4.350 -0.217 0.000 0.191 872 E C 2.071 178.747 176.600 0.127 0.000 0.985 872 E CA 1.159 57.615 56.400 0.093 0.000 0.801 872 E CB -0.040 29.700 29.700 0.067 0.000 0.750 872 E HN 0.375 nan 8.360 nan 0.000 0.452 873 L N -0.072 121.169 121.223 0.031 0.000 2.141 873 L HA -0.154 4.056 4.340 -0.217 0.000 0.209 873 L C 2.230 179.200 176.870 0.167 0.000 1.094 873 L CA 1.057 55.935 54.840 0.062 0.000 0.763 873 L CB -0.478 41.533 42.059 -0.079 0.000 0.908 873 L HN 0.217 nan 8.230 nan 0.000 0.437 874 H N -0.500 118.629 119.070 0.098 0.000 2.321 874 H HA -0.180 4.246 4.556 -0.215 0.000 0.300 874 H C 2.428 177.874 175.328 0.197 0.000 1.087 874 H CA 1.402 57.513 56.048 0.105 0.000 1.319 874 H CB 0.152 29.924 29.762 0.017 0.000 1.379 874 H HN 0.360 nan 8.280 nan 0.000 0.501 875 Q N -0.153 119.835 119.800 0.312 0.000 2.061 875 Q HA -0.194 4.016 4.340 -0.217 0.000 0.204 875 Q C 2.080 178.284 176.000 0.340 0.000 0.984 875 Q CA 1.635 57.606 55.803 0.281 0.000 0.846 875 Q CB -0.235 28.629 28.738 0.209 0.000 0.902 875 Q HN 0.394 nan 8.270 nan 0.000 0.421 876 F N 0.991 121.061 119.950 0.200 0.000 2.069 876 F HA -0.280 4.118 4.527 -0.214 0.000 0.298 876 F C 2.660 178.600 175.800 0.233 0.000 1.113 876 F CA 1.982 60.096 58.000 0.191 0.000 1.214 876 F CB -0.502 38.588 39.000 0.150 0.000 0.978 876 F HN -0.006 nan 8.300 nan 0.000 0.474 877 T N -0.302 114.527 114.554 0.457 0.000 2.788 877 T HA -0.242 3.978 4.350 -0.217 0.000 0.268 877 T C 1.844 176.710 174.700 0.276 0.000 1.044 877 T CA 1.550 63.904 62.100 0.424 0.000 1.139 877 T CB -0.754 68.423 68.868 0.515 0.000 0.867 877 T HN 0.349 nan 8.240 nan 0.000 0.454 878 F N 2.100 122.135 119.950 0.141 0.000 2.069 878 F HA -0.077 4.320 4.527 -0.217 0.000 0.298 878 F C 2.033 177.811 175.800 -0.036 0.000 1.113 878 F CA 2.258 60.283 58.000 0.042 0.000 1.214 878 F CB -0.875 38.157 39.000 0.053 0.000 0.978 878 F HN 0.259 nan 8.300 nan 0.000 0.474 879 D N -0.124 120.189 120.400 -0.146 0.000 2.178 879 D HA -0.203 4.306 4.640 -0.217 0.000 0.201 879 D C 2.093 178.206 176.300 -0.311 0.000 0.980 879 D CA 1.153 54.971 54.000 -0.303 0.000 0.842 879 D CB -0.221 40.524 40.800 -0.091 0.000 0.948 879 D HN 0.316 nan 8.370 nan 0.000 0.472 880 L N 0.026 121.114 121.223 -0.226 0.000 2.109 880 L HA 0.050 4.260 4.340 -0.217 0.000 0.207 880 L C 1.929 178.732 176.870 -0.111 0.000 1.086 880 L CA 1.173 55.963 54.840 -0.084 0.000 0.760 880 L CB -0.784 41.328 42.059 0.088 0.000 0.910 880 L HN 0.217 nan 8.230 nan 0.000 0.437 881 L N -0.724 120.260 121.223 -0.398 0.000 2.056 881 L HA -0.155 4.055 4.340 -0.217 0.000 0.207 881 L C 2.324 178.849 176.870 -0.575 0.000 1.078 881 L CA 1.620 55.920 54.840 -0.899 0.000 0.749 881 L CB -0.610 40.870 42.059 -0.965 0.000 0.901 881 L HN 0.193 nan 8.230 nan 0.000 0.433 882 I N 0.717 120.973 120.570 -0.523 0.000 2.163 882 I HA -0.274 3.766 4.170 -0.217 0.000 0.243 882 I C 1.989 177.955 176.117 -0.251 0.000 1.085 882 I CA 1.852 62.908 61.300 -0.406 0.000 1.347 882 I CB -1.284 36.429 38.000 -0.477 0.000 1.044 882 I HN 0.529 nan 8.210 nan 0.000 0.408 883 K N 0.688 120.966 120.400 -0.203 0.000 2.493 883 K HA 0.184 4.374 4.320 -0.217 0.000 0.207 883 K C 1.495 178.063 176.600 -0.054 0.000 1.033 883 K CA 0.360 56.590 56.287 -0.096 0.000 1.161 883 K CB 0.019 32.482 32.500 -0.063 0.000 0.873 883 K HN 0.164 nan 8.250 nan 0.000 0.491 884 S N 0.950 116.567 115.700 -0.138 0.000 2.370 884 S HA -0.232 4.108 4.470 -0.217 0.000 0.226 884 S C 1.638 176.208 174.600 -0.050 0.000 1.033 884 S CA 0.983 59.145 58.200 -0.064 0.000 1.011 884 S CB -0.729 62.386 63.200 -0.143 0.000 0.852 884 S HN 0.469 nan 8.310 nan 0.000 0.457 885 H N 0.763 119.852 119.070 0.031 0.000 2.423 885 H HA 0.161 4.587 4.556 -0.216 0.000 0.297 885 H C 1.953 177.300 175.328 0.033 0.000 1.075 885 H CA 1.484 57.549 56.048 0.029 0.000 1.342 885 H CB -0.300 29.465 29.762 0.005 0.000 1.395 885 H HN 0.389 nan 8.280 nan 0.000 0.530 886 M N 0.525 120.206 119.600 0.134 0.000 2.349 886 M HA -0.032 4.318 4.480 -0.217 0.000 0.266 886 M C 1.930 178.286 176.300 0.094 0.000 1.076 886 M CA 0.628 55.983 55.300 0.092 0.000 1.126 886 M CB -0.474 32.162 32.600 0.059 0.000 1.392 886 M HN 0.165 nan 8.290 nan 0.000 0.440 887 V N -3.519 116.465 119.914 0.116 0.000 3.376 887 V HA 0.294 4.284 4.120 -0.217 0.000 0.313 887 V C 0.567 176.751 176.094 0.150 0.000 1.393 887 V CA -0.140 62.259 62.300 0.165 0.000 1.125 887 V CB -0.505 31.487 31.823 0.280 0.000 1.037 887 V HN 0.416 nan 8.190 nan 0.000 0.440 888 S N -0.403 115.364 115.700 0.112 0.000 3.706 888 S HA -0.126 4.214 4.470 -0.217 0.000 0.363 888 S C 0.080 174.705 174.600 0.042 0.000 0.999 888 S CA 0.792 59.043 58.200 0.085 0.000 1.143 888 S CB -1.620 61.624 63.200 0.074 0.000 0.902 888 S HN 0.762 nan 8.310 nan 0.000 0.476 889 V N 2.090 122.028 119.914 0.039 0.000 2.417 889 V HA 0.337 4.327 4.120 -0.217 0.000 0.291 889 V C 0.239 176.343 176.094 0.018 0.000 1.024 889 V CA -0.908 61.366 62.300 -0.043 0.000 0.861 889 V CB 1.774 33.539 31.823 -0.096 0.000 0.985 889 V HN 0.353 nan 8.190 nan 0.000 0.436 890 D N 4.067 124.431 120.400 -0.059 0.000 2.256 890 D HA 0.411 4.921 4.640 -0.217 0.000 0.250 890 D C -0.841 175.397 176.300 -0.103 0.000 1.093 890 D CA 0.181 54.179 54.000 -0.003 0.000 0.882 890 D CB 1.698 42.487 40.800 -0.018 0.000 1.185 890 D HN 0.263 nan 8.370 nan 0.000 0.437 891 F N 1.587 121.505 119.950 -0.053 0.000 2.460 891 F HA 0.294 4.691 4.527 -0.217 0.000 0.341 891 F C -1.862 173.915 175.800 -0.039 0.000 1.130 891 F CA -1.865 56.105 58.000 -0.050 0.000 0.962 891 F CB 1.666 40.630 39.000 -0.059 0.000 1.171 891 F HN 0.006 nan 8.300 nan 0.000 0.436 892 P HA 0.041 nan 4.420 nan 0.000 0.271 892 P C 0.948 178.282 177.300 0.057 0.000 1.244 892 P CA -0.153 62.972 63.100 0.042 0.000 0.793 892 P CB 0.766 32.461 31.700 -0.007 0.000 0.984 893 E N 0.528 120.745 120.200 0.028 0.000 2.021 893 E HA -0.257 3.963 4.350 -0.217 0.000 0.200 893 E C 1.600 178.200 176.600 0.000 0.000 1.015 893 E CA 1.761 58.172 56.400 0.017 0.000 0.824 893 E CB -0.295 29.409 29.700 0.006 0.000 0.762 893 E HN 0.332 nan 8.360 nan 0.000 0.454 894 M N -0.306 119.278 119.600 -0.026 0.000 2.080 894 M HA -0.219 4.131 4.480 -0.217 0.000 0.260 894 M C 2.523 178.772 176.300 -0.085 0.000 1.068 894 M CA 1.443 56.705 55.300 -0.063 0.000 1.109 894 M CB -0.269 32.274 32.600 -0.094 0.000 1.342 894 M HN 0.280 nan 8.290 nan 0.000 0.405 895 M N -0.066 119.490 119.600 -0.072 0.000 2.117 895 M HA -0.138 4.212 4.480 -0.217 0.000 0.262 895 M C 2.527 178.871 176.300 0.073 0.000 1.065 895 M CA 1.873 57.146 55.300 -0.046 0.000 1.114 895 M CB -1.295 31.326 32.600 0.035 0.000 1.361 895 M HN 0.376 nan 8.290 nan 0.000 0.408 896 A N -0.345 122.530 122.820 0.091 0.000 1.933 896 A HA -0.194 3.996 4.320 -0.217 0.000 0.218 896 A C 2.135 179.716 177.584 -0.005 0.000 1.175 896 A CA 1.892 53.940 52.037 0.018 0.000 0.628 896 A CB -0.712 18.296 19.000 0.015 0.000 0.814 896 A HN 0.578 nan 8.150 nan 0.000 0.444 897 E N -0.463 119.740 120.200 0.005 0.000 2.072 897 E HA -0.087 4.133 4.350 -0.217 0.000 0.190 897 E C 1.887 178.506 176.600 0.031 0.000 0.982 897 E CA 0.863 57.269 56.400 0.010 0.000 0.803 897 E CB -0.144 29.556 29.700 0.001 0.000 0.755 897 E HN 0.664 nan 8.360 nan 0.000 0.453 898 I N 0.823 121.408 120.570 0.025 0.000 2.315 898 I HA -0.245 3.795 4.170 -0.217 0.000 0.248 898 I C 2.108 178.332 176.117 0.179 0.000 1.117 898 I CA 0.891 62.235 61.300 0.074 0.000 1.404 898 I CB -0.052 37.940 38.000 -0.013 0.000 1.071 898 I HN 0.184 nan 8.210 nan 0.000 0.419 899 I N 0.172 120.851 120.570 0.181 0.000 2.928 899 I HA -0.173 3.867 4.170 -0.217 0.000 0.266 899 I C 2.304 178.540 176.117 0.198 0.000 1.234 899 I CA 1.073 62.523 61.300 0.251 0.000 1.483 899 I CB -0.144 38.007 38.000 0.252 0.000 1.097 899 I HN 0.262 nan 8.210 nan 0.000 0.455 900 S N -1.097 114.673 115.700 0.117 0.000 2.502 900 S HA 0.121 4.461 4.470 -0.217 0.000 0.215 900 S C 1.534 176.198 174.600 0.106 0.000 1.009 900 S CA -0.028 58.239 58.200 0.111 0.000 0.908 900 S CB 0.206 63.424 63.200 0.031 0.000 0.801 900 S HN 0.169 nan 8.310 nan 0.000 0.505 901 V N 0.984 120.956 119.914 0.096 0.000 2.908 901 V HA 0.127 4.117 4.120 -0.217 0.000 0.240 901 V C 2.446 178.605 176.094 0.108 0.000 1.117 901 V CA 0.679 63.029 62.300 0.083 0.000 1.133 901 V CB -0.037 31.824 31.823 0.063 0.000 0.857 901 V HN 0.315 nan 8.190 nan 0.000 0.478 902 Q N -0.179 119.711 119.800 0.150 0.000 2.200 902 Q HA 0.093 4.303 4.340 -0.217 0.000 0.197 902 Q C 2.354 178.453 176.000 0.165 0.000 0.953 902 Q CA 1.044 56.983 55.803 0.227 0.000 0.851 902 Q CB -0.577 28.330 28.738 0.282 0.000 0.938 902 Q HN 0.455 nan 8.270 nan 0.000 0.488 903 V N 2.380 122.380 119.914 0.143 0.000 2.324 903 V HA -0.205 3.785 4.120 -0.217 0.000 0.250 903 V C -0.729 175.293 176.094 -0.120 0.000 1.060 903 V CA 2.107 64.398 62.300 -0.015 0.000 1.042 903 V CB -1.747 30.149 31.823 0.122 0.000 0.650 903 V HN 0.205 nan 8.190 nan 0.000 0.450 904 P HA -0.145 nan 4.420 nan 0.000 0.219 904 P C 1.503 178.705 177.300 -0.164 0.000 1.146 904 P CA 1.311 64.294 63.100 -0.196 0.000 0.808 904 P CB -0.073 31.568 31.700 -0.098 0.000 0.779 905 K N -1.022 119.313 120.400 -0.107 0.000 2.217 905 K HA -0.009 4.181 4.320 -0.217 0.000 0.202 905 K C 1.904 178.382 176.600 -0.204 0.000 1.051 905 K CA 0.942 57.151 56.287 -0.131 0.000 0.952 905 K CB -0.318 32.123 32.500 -0.098 0.000 0.736 905 K HN 0.225 nan 8.250 nan 0.000 0.453 906 I N 0.789 121.217 120.570 -0.238 0.000 2.339 906 I HA -0.203 3.837 4.170 -0.217 0.000 0.245 906 I C 2.017 178.015 176.117 -0.198 0.000 1.096 906 I CA 0.902 62.044 61.300 -0.262 0.000 1.408 906 I CB -0.144 37.636 38.000 -0.366 0.000 1.092 906 I HN 0.063 nan 8.210 nan 0.000 0.423 907 L N 0.576 121.668 121.223 -0.219 0.000 2.191 907 L HA -0.141 4.069 4.340 -0.217 0.000 0.212 907 L C 2.392 179.161 176.870 -0.167 0.000 1.103 907 L CA 1.394 56.115 54.840 -0.198 0.000 0.769 907 L CB -0.571 41.295 42.059 -0.321 0.000 0.908 907 L HN 0.358 nan 8.230 nan 0.000 0.438 908 S N -1.059 114.542 115.700 -0.166 0.000 2.575 908 S HA 0.203 4.543 4.470 -0.217 0.000 0.215 908 S C 1.471 176.012 174.600 -0.098 0.000 0.966 908 S CA 0.282 58.408 58.200 -0.123 0.000 0.911 908 S CB 0.493 63.624 63.200 -0.114 0.000 0.780 908 S HN 0.520 nan 8.310 nan 0.000 0.514 909 G N 1.624 110.360 108.800 -0.106 0.000 2.159 909 G HA2 -0.302 3.528 3.960 -0.217 0.000 0.256 909 G HA3 -0.302 3.528 3.960 -0.217 0.000 0.256 909 G C 0.721 175.559 174.900 -0.103 0.000 0.977 909 G CA 0.540 45.586 45.100 -0.090 0.000 0.652 909 G HN 0.564 nan 8.290 nan 0.000 0.531 910 K N -0.908 119.416 120.400 -0.127 0.000 2.296 910 K HA 0.336 4.526 4.320 -0.217 0.000 0.200 910 K C 0.717 177.203 176.600 -0.190 0.000 1.048 910 K CA 0.949 57.157 56.287 -0.132 0.000 0.966 910 K CB 0.603 33.033 32.500 -0.116 0.000 0.754 910 K HN 0.300 nan 8.250 nan 0.000 0.466 911 V N 1.905 121.664 119.914 -0.258 0.000 2.487 911 V HA 0.264 4.253 4.120 -0.217 0.000 0.298 911 V C -0.696 175.240 176.094 -0.263 0.000 1.028 911 V CA -0.849 61.224 62.300 -0.378 0.000 0.860 911 V CB 1.761 33.150 31.823 -0.723 0.000 0.991 911 V HN 0.063 nan 8.190 nan 0.000 0.427 912 K N 4.917 125.192 120.400 -0.208 0.000 2.435 912 K HA 0.631 4.821 4.320 -0.217 0.000 0.251 912 K C -2.896 173.624 176.600 -0.132 0.000 0.954 912 K CA -1.928 54.282 56.287 -0.128 0.000 0.820 912 K CB 2.704 35.163 32.500 -0.069 0.000 1.292 912 K HN 0.325 nan 8.250 nan 0.000 0.436 913 P HA 0.234 nan 4.420 nan 0.000 0.276 913 P C -0.750 176.387 177.300 -0.272 0.000 1.244 913 P CA -0.315 62.634 63.100 -0.251 0.000 0.801 913 P CB 0.570 32.015 31.700 -0.426 0.000 1.006 914 I N 2.406 122.809 120.570 -0.277 0.000 2.306 914 I HA 0.248 4.288 4.170 -0.217 0.000 0.288 914 I C -0.232 175.687 176.117 -0.329 0.000 1.036 914 I CA -0.518 60.649 61.300 -0.223 0.000 1.221 914 I CB 0.087 37.998 38.000 -0.148 0.000 1.385 914 I HN 0.301 nan 8.210 nan 0.000 0.472 915 Y N 4.742 124.977 120.300 -0.108 0.000 2.320 915 Y HA 0.226 4.645 4.550 -0.218 0.000 0.324 915 Y C 0.719 176.525 175.900 -0.157 0.000 1.190 915 Y CA -0.206 57.860 58.100 -0.057 0.000 1.215 915 Y CB 1.054 39.527 38.460 0.020 0.000 1.221 915 Y HN 0.417 nan 8.280 nan 0.000 0.486 916 F N -0.594 119.388 119.950 0.053 0.000 2.219 916 F HA -0.030 4.369 4.527 -0.215 0.000 0.294 916 F C 1.126 176.749 175.800 -0.294 0.000 1.086 916 F CA 0.813 58.697 58.000 -0.193 0.000 1.330 916 F CB 0.055 38.805 39.000 -0.417 0.000 1.047 916 F HN 0.475 nan 8.300 nan 0.000 0.495 917 H N -1.312 117.928 119.070 0.284 0.000 2.630 917 H HA 0.359 4.787 4.556 -0.213 0.000 0.343 917 H C 0.202 175.565 175.328 0.059 0.000 1.232 917 H CA -0.615 55.525 56.048 0.153 0.000 1.294 917 H CB 0.481 30.305 29.762 0.104 0.000 1.746 917 H HN -0.151 nan 8.280 nan 0.000 0.593 918 T N 0.000 114.652 114.554 0.163 0.000 3.816 918 T HA 0.000 4.220 4.350 -0.217 0.000 0.228 918 T CA 0.000 62.116 62.100 0.026 0.000 1.349 918 T CB 0.000 68.891 68.868 0.038 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658