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 3b67_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 VKPIYFH 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 0.066 0.000 1.155 671 P CA 0.000 63.136 63.100 0.060 0.000 0.800 671 P CB 0.000 31.731 31.700 0.052 0.000 0.726 672 I N -0.480 120.132 120.570 0.071 0.000 2.127 672 I HA -0.258 3.690 4.170 -0.370 0.000 0.241 672 I C 2.049 178.226 176.117 0.100 0.000 1.075 672 I CA 1.424 62.766 61.300 0.071 0.000 1.334 672 I CB -0.215 37.824 38.000 0.065 0.000 1.040 672 I HN 0.150 nan 8.210 nan 0.000 0.405 673 F N 1.485 121.419 119.950 -0.026 0.000 2.095 673 F HA -0.223 4.081 4.527 -0.372 0.000 0.298 673 F C 2.227 178.023 175.800 -0.007 0.000 1.104 673 F CA 1.691 59.668 58.000 -0.039 0.000 1.232 673 F CB -0.330 38.625 39.000 -0.074 0.000 0.987 673 F HN -0.101 nan 8.300 nan 0.000 0.475 674 L N -0.182 121.044 121.223 0.005 0.000 2.141 674 L HA -0.217 3.900 4.340 -0.370 0.000 0.209 674 L C 2.204 179.029 176.870 -0.074 0.000 1.094 674 L CA 0.880 55.677 54.840 -0.072 0.000 0.763 674 L CB -0.778 41.304 42.059 0.038 0.000 0.908 674 L HN 0.130 nan 8.230 nan 0.000 0.437 675 N N -0.136 118.545 118.700 -0.031 0.000 2.069 675 N HA -0.161 4.356 4.740 -0.370 0.000 0.191 675 N C 1.863 177.345 175.510 -0.046 0.000 1.031 675 N CA 1.369 54.407 53.050 -0.020 0.000 0.852 675 N CB -0.520 37.967 38.487 0.001 0.000 1.018 675 N HN 0.089 nan 8.380 nan 0.000 0.423 676 V N 1.683 121.546 119.914 -0.085 0.000 2.295 676 V HA -0.168 3.730 4.120 -0.370 0.000 0.246 676 V C 2.415 178.437 176.094 -0.120 0.000 1.049 676 V CA 1.211 63.451 62.300 -0.099 0.000 1.024 676 V CB -0.624 31.129 31.823 -0.118 0.000 0.648 676 V HN 0.242 nan 8.190 nan 0.000 0.447 677 L N -0.302 120.790 121.223 -0.218 0.000 2.042 677 L HA -0.225 3.892 4.340 -0.370 0.000 0.210 677 L C 2.600 179.470 176.870 -0.001 0.000 1.076 677 L CA 1.828 56.590 54.840 -0.130 0.000 0.749 677 L CB -0.710 41.215 42.059 -0.222 0.000 0.893 677 L HN 0.390 nan 8.230 nan 0.000 0.432 678 E N 0.219 120.406 120.200 -0.022 0.000 2.077 678 E HA -0.211 3.917 4.350 -0.370 0.000 0.193 678 E C 2.314 178.934 176.600 0.034 0.000 0.989 678 E CA 1.258 57.669 56.400 0.019 0.000 0.800 678 E CB -0.199 29.508 29.700 0.011 0.000 0.746 678 E HN 0.489 nan 8.360 nan 0.000 0.452 679 A N 1.402 124.233 122.820 0.018 0.000 1.933 679 A HA -0.152 3.946 4.320 -0.370 0.000 0.218 679 A C 2.229 179.844 177.584 0.052 0.000 1.175 679 A CA 1.405 53.458 52.037 0.026 0.000 0.628 679 A CB -0.757 18.250 19.000 0.010 0.000 0.814 679 A HN 0.430 nan 8.150 nan 0.000 0.444 680 I N -2.964 117.651 120.570 0.075 0.000 3.728 680 I HA 0.190 4.138 4.170 -0.370 0.000 0.307 680 I C 0.579 176.853 176.117 0.262 0.000 1.276 680 I CA 0.024 61.409 61.300 0.143 0.000 1.285 680 I CB -0.257 37.800 38.000 0.095 0.000 1.038 680 I HN 0.082 nan 8.210 nan 0.000 0.445 681 E N 4.124 124.444 120.200 0.200 0.000 2.498 681 E HA 0.140 4.267 4.350 -0.370 0.000 0.252 681 E C -2.075 174.561 176.600 0.058 0.000 1.025 681 E CA -1.483 54.994 56.400 0.129 0.000 0.938 681 E CB 0.078 29.829 29.700 0.085 0.000 0.947 681 E HN 0.271 nan 8.360 nan 0.000 0.478 682 P HA 0.098 nan 4.420 nan 0.000 0.266 682 P C 0.034 177.280 177.300 -0.091 0.000 1.193 682 P CA 0.068 63.132 63.100 -0.061 0.000 0.770 682 P CB 0.866 32.492 31.700 -0.124 0.000 0.836 683 G N 0.780 109.502 108.800 -0.131 0.000 2.494 683 G HA2 0.335 4.073 3.960 -0.370 0.000 0.270 683 G HA3 0.335 4.073 3.960 -0.370 0.000 0.270 683 G C -0.530 174.297 174.900 -0.122 0.000 1.423 683 G CA -0.634 44.409 45.100 -0.096 0.000 1.055 683 G HN 0.402 nan 8.290 nan 0.000 0.536 684 V N -0.438 119.436 119.914 -0.067 0.000 2.655 684 V HA 0.277 4.175 4.120 -0.370 0.000 0.300 684 V C 0.115 176.177 176.094 -0.053 0.000 1.044 684 V CA -0.090 62.191 62.300 -0.031 0.000 1.095 684 V CB 1.064 32.895 31.823 0.012 0.000 0.952 684 V HN 0.349 nan 8.190 nan 0.000 0.485 685 V N 4.252 124.155 119.914 -0.018 0.000 2.483 685 V HA 0.354 4.252 4.120 -0.370 0.000 0.297 685 V C -0.084 176.037 176.094 0.045 0.000 1.027 685 V CA -0.523 61.784 62.300 0.011 0.000 0.855 685 V CB 1.645 33.487 31.823 0.031 0.000 0.995 685 V HN 1.019 nan 8.190 nan 0.000 0.424 686 C N 2.945 122.274 119.300 0.048 0.000 2.351 686 C HA 0.674 4.912 4.460 -0.370 0.000 0.359 686 C C 1.693 176.710 174.990 0.046 0.000 1.193 686 C CA 0.160 59.201 59.018 0.038 0.000 2.270 686 C CB 1.401 29.161 27.740 0.033 0.000 2.369 686 C HN 1.017 nan 8.230 nan 0.000 0.553 687 A N 0.875 123.717 122.820 0.037 0.000 2.081 687 A HA 0.440 4.538 4.320 -0.370 0.000 0.214 687 A C 1.760 179.377 177.584 0.054 0.000 1.158 687 A CA 1.114 53.175 52.037 0.040 0.000 0.724 687 A CB -0.760 18.250 19.000 0.016 0.000 0.826 687 A HN 2.116 nan 8.150 nan 0.000 0.463 688 G N -1.184 107.650 108.800 0.057 0.000 2.143 688 G HA2 -0.309 3.429 3.960 -0.370 0.000 0.249 688 G HA3 -0.309 3.429 3.960 -0.370 0.000 0.249 688 G C 0.157 175.088 174.900 0.052 0.000 0.981 688 G CA 0.561 45.687 45.100 0.044 0.000 0.665 688 G HN 1.021 nan 8.290 nan 0.000 0.528 689 H N 0.971 120.030 119.070 -0.019 0.000 2.871 689 H HA 0.423 4.758 4.556 -0.369 0.000 0.355 689 H C 0.128 175.446 175.328 -0.016 0.000 1.092 689 H CA 0.656 56.691 56.048 -0.022 0.000 1.420 689 H CB 0.888 30.638 29.762 -0.020 0.000 1.400 689 H HN 0.113 nan 8.280 nan 0.000 0.604 690 D N 3.114 123.111 120.400 -0.672 0.000 2.441 690 D HA 0.023 4.441 4.640 -0.370 0.000 0.221 690 D C -0.096 175.952 176.300 -0.420 0.000 1.156 690 D CA -0.210 53.545 54.000 -0.409 0.000 0.896 690 D CB -0.084 40.541 40.800 -0.292 0.000 1.028 690 D HN 0.529 nan 8.370 nan 0.000 0.509 691 N N 3.070 121.689 118.700 -0.134 0.000 2.434 691 N HA -0.000 4.518 4.740 -0.370 0.000 0.196 691 N C 0.202 175.705 175.510 -0.011 0.000 1.183 691 N CA 0.094 53.150 53.050 0.010 0.000 0.849 691 N CB 0.304 38.840 38.487 0.083 0.000 0.992 691 N HN 0.454 nan 8.380 nan 0.000 0.460 692 N N 0.186 118.856 118.700 -0.050 0.000 2.236 692 N HA -0.001 4.517 4.740 -0.370 0.000 0.196 692 N C 0.010 175.500 175.510 -0.034 0.000 1.114 692 N CA 0.108 53.139 53.050 -0.032 0.000 0.859 692 N CB 0.835 39.302 38.487 -0.033 0.000 0.982 692 N HN 0.199 nan 8.380 nan 0.000 0.493 693 Q N 1.401 121.170 119.800 -0.052 0.000 2.274 693 Q HA 0.432 4.550 4.340 -0.370 0.000 0.260 693 Q C -2.520 173.481 176.000 0.002 0.000 0.974 693 Q CA -1.788 53.991 55.803 -0.039 0.000 0.876 693 Q CB 1.458 30.151 28.738 -0.076 0.000 1.297 693 Q HN -0.055 nan 8.270 nan 0.000 0.446 694 P HA 0.003 nan 4.420 nan 0.000 0.267 694 P C -0.992 176.358 177.300 0.084 0.000 1.201 694 P CA 0.050 63.181 63.100 0.053 0.000 0.775 694 P CB 0.518 32.246 31.700 0.047 0.000 0.854 695 D N 0.262 120.744 120.400 0.136 0.000 2.372 695 D HA 0.289 4.707 4.640 -0.370 0.000 0.243 695 D C 0.133 176.492 176.300 0.097 0.000 1.121 695 D CA 0.561 54.637 54.000 0.127 0.000 0.898 695 D CB 0.512 41.402 40.800 0.150 0.000 1.202 695 D HN 0.381 nan 8.370 nan 0.000 0.428 696 S N 0.373 116.109 115.700 0.060 0.000 2.537 696 S HA 0.210 4.458 4.470 -0.370 0.000 0.271 696 S C 0.393 175.033 174.600 0.067 0.000 1.148 696 S CA -0.893 57.350 58.200 0.073 0.000 0.868 696 S CB 0.883 64.126 63.200 0.072 0.000 1.115 696 S HN 0.320 nan 8.310 nan 0.000 0.461 697 F N 2.855 122.791 119.950 -0.025 0.000 2.043 697 F HA -0.049 4.255 4.527 -0.371 0.000 0.297 697 F C 2.489 178.290 175.800 0.001 0.000 1.121 697 F CA 2.679 60.668 58.000 -0.018 0.000 1.199 697 F CB -0.926 38.068 39.000 -0.011 0.000 0.968 697 F HN 0.884 nan 8.300 nan 0.000 0.478 698 A N 0.551 123.401 122.820 0.050 0.000 1.873 698 A HA -0.185 3.913 4.320 -0.370 0.000 0.218 698 A C 2.445 179.951 177.584 -0.130 0.000 1.193 698 A CA 2.546 54.548 52.037 -0.058 0.000 0.629 698 A CB -1.753 17.287 19.000 0.066 0.000 0.826 698 A HN 0.620 nan 8.150 nan 0.000 0.447 699 A N -0.618 122.174 122.820 -0.046 0.000 1.902 699 A HA -0.043 4.055 4.320 -0.370 0.000 0.217 699 A C 2.222 179.821 177.584 0.024 0.000 1.181 699 A CA 1.572 53.612 52.037 0.005 0.000 0.623 699 A CB -0.607 18.426 19.000 0.055 0.000 0.818 699 A HN 0.489 nan 8.150 nan 0.000 0.443 700 L N -0.778 120.408 121.223 -0.062 0.000 2.027 700 L HA -0.140 3.978 4.340 -0.370 0.000 0.206 700 L C 2.451 179.192 176.870 -0.215 0.000 1.074 700 L CA 0.689 55.439 54.840 -0.149 0.000 0.745 700 L CB -0.409 41.526 42.059 -0.206 0.000 0.898 700 L HN 0.295 nan 8.230 nan 0.000 0.433 701 L N -0.740 120.265 121.223 -0.363 0.000 2.141 701 L HA -0.128 3.989 4.340 -0.370 0.000 0.209 701 L C 2.634 179.316 176.870 -0.313 0.000 1.094 701 L CA 1.452 56.059 54.840 -0.389 0.000 0.763 701 L CB -1.021 40.652 42.059 -0.644 0.000 0.908 701 L HN 0.235 nan 8.230 nan 0.000 0.437 702 S N -0.651 114.899 115.700 -0.250 0.000 2.383 702 S HA -0.114 4.134 4.470 -0.370 0.000 0.227 702 S C 2.154 176.679 174.600 -0.125 0.000 1.026 702 S CA 1.240 59.325 58.200 -0.192 0.000 0.981 702 S CB 0.078 63.208 63.200 -0.116 0.000 0.818 702 S HN 0.392 nan 8.310 nan 0.000 0.472 703 S N 1.433 117.089 115.700 -0.073 0.000 2.406 703 S HA 0.159 4.406 4.470 -0.370 0.000 0.228 703 S C 1.741 176.274 174.600 -0.111 0.000 1.020 703 S CA 0.542 58.726 58.200 -0.027 0.000 0.965 703 S CB -0.252 62.998 63.200 0.084 0.000 0.798 703 S HN 0.347 nan 8.310 nan 0.000 0.488 704 L N 1.633 122.741 121.223 -0.192 0.000 2.093 704 L HA -0.105 4.013 4.340 -0.370 0.000 0.208 704 L C 2.089 178.877 176.870 -0.138 0.000 1.085 704 L CA 0.803 55.503 54.840 -0.234 0.000 0.755 704 L CB -0.483 41.391 42.059 -0.307 0.000 0.904 704 L HN 0.264 nan 8.230 nan 0.000 0.435 705 N N -0.221 118.385 118.700 -0.156 0.000 2.106 705 N HA -0.202 4.315 4.740 -0.370 0.000 0.188 705 N C 1.765 177.267 175.510 -0.013 0.000 1.029 705 N CA 1.117 54.098 53.050 -0.115 0.000 0.848 705 N CB -0.186 38.115 38.487 -0.311 0.000 1.007 705 N HN 0.251 nan 8.380 nan 0.000 0.423 706 E N 1.269 121.449 120.200 -0.034 0.000 2.058 706 E HA -0.134 3.993 4.350 -0.370 0.000 0.194 706 E C 1.909 178.539 176.600 0.050 0.000 0.997 706 E CA 0.746 57.154 56.400 0.013 0.000 0.801 706 E CB -0.532 29.169 29.700 0.002 0.000 0.746 706 E HN 0.212 nan 8.360 nan 0.000 0.450 707 L N 0.261 121.503 121.223 0.032 0.000 2.012 707 L HA -0.005 4.113 4.340 -0.370 0.000 0.210 707 L C 2.282 179.229 176.870 0.129 0.000 1.073 707 L CA 2.608 57.485 54.840 0.061 0.000 0.748 707 L CB -1.223 40.844 42.059 0.013 0.000 0.891 707 L HN 0.264 nan 8.230 nan 0.000 0.431 708 G N -1.172 107.711 108.800 0.139 0.000 2.469 708 G HA2 -0.386 3.352 3.960 -0.370 0.000 0.219 708 G HA3 -0.386 3.352 3.960 -0.370 0.000 0.219 708 G C 1.508 176.673 174.900 0.443 0.000 1.150 708 G CA 1.009 46.282 45.100 0.289 0.000 0.763 708 G HN 0.533 nan 8.290 nan 0.000 0.561 709 E N 0.253 120.625 120.200 0.286 0.000 2.072 709 E HA -0.048 4.080 4.350 -0.370 0.000 0.191 709 E C 2.652 179.318 176.600 0.110 0.000 0.985 709 E CA 0.826 57.343 56.400 0.195 0.000 0.801 709 E CB -0.111 29.668 29.700 0.131 0.000 0.750 709 E HN 0.426 nan 8.360 nan 0.000 0.452 710 R N -0.141 120.430 120.500 0.119 0.000 2.075 710 R HA -0.106 4.012 4.340 -0.370 0.000 0.232 710 R C 2.578 178.972 176.300 0.158 0.000 1.126 710 R CA 1.628 57.789 56.100 0.103 0.000 0.963 710 R CB -0.219 30.153 30.300 0.121 0.000 0.858 710 R HN 0.316 nan 8.270 nan 0.000 0.435 711 Q N 0.418 120.348 119.800 0.217 0.000 2.079 711 Q HA -0.153 3.965 4.340 -0.370 0.000 0.200 711 Q C 2.138 178.243 176.000 0.175 0.000 0.974 711 Q CA 1.060 57.020 55.803 0.261 0.000 0.840 711 Q CB -0.158 28.751 28.738 0.284 0.000 0.898 711 Q HN 0.151 nan 8.270 nan 0.000 0.430 712 L N 0.441 121.712 121.223 0.080 0.000 2.081 712 L HA -0.191 3.927 4.340 -0.370 0.000 0.212 712 L C 2.061 178.798 176.870 -0.220 0.000 1.080 712 L CA 1.497 56.157 54.840 -0.300 0.000 0.754 712 L CB -0.542 41.093 42.059 -0.706 0.000 0.893 712 L HN 0.010 nan 8.230 nan 0.000 0.433 713 V N -0.380 119.433 119.914 -0.169 0.000 2.332 713 V HA -0.348 3.550 4.120 -0.370 0.000 0.248 713 V C 2.570 178.533 176.094 -0.217 0.000 1.055 713 V CA 2.122 64.288 62.300 -0.223 0.000 1.038 713 V CB -1.043 30.601 31.823 -0.298 0.000 0.651 713 V HN 0.581 nan 8.190 nan 0.000 0.450 714 H N -0.779 118.284 119.070 -0.012 0.000 2.395 714 H HA 0.005 4.339 4.556 -0.370 0.000 0.299 714 H C 2.408 177.761 175.328 0.041 0.000 1.070 714 H CA 1.606 57.665 56.048 0.018 0.000 1.356 714 H CB -0.189 29.585 29.762 0.020 0.000 1.401 714 H HN 0.324 nan 8.280 nan 0.000 0.524 715 V N 0.750 120.732 119.914 0.113 0.000 2.343 715 V HA -0.194 3.704 4.120 -0.370 0.000 0.247 715 V C 2.762 178.932 176.094 0.126 0.000 1.051 715 V CA 1.170 63.534 62.300 0.107 0.000 1.036 715 V CB -0.598 31.241 31.823 0.026 0.000 0.654 715 V HN 0.161 nan 8.190 nan 0.000 0.451 716 V N -0.246 119.658 119.914 -0.016 0.000 2.295 716 V HA -0.274 3.624 4.120 -0.370 0.000 0.246 716 V C 2.416 178.486 176.094 -0.040 0.000 1.049 716 V CA 2.079 64.342 62.300 -0.061 0.000 1.024 716 V CB -0.677 31.084 31.823 -0.104 0.000 0.648 716 V HN 0.536 nan 8.190 nan 0.000 0.447 717 K N -1.286 119.120 120.400 0.010 0.000 2.097 717 K HA -0.224 3.874 4.320 -0.370 0.000 0.205 717 K C 1.920 178.553 176.600 0.055 0.000 1.050 717 K CA 1.827 58.129 56.287 0.024 0.000 0.938 717 K CB -0.287 32.243 32.500 0.050 0.000 0.718 717 K HN 0.646 nan 8.250 nan 0.000 0.442 718 W N 1.714 122.964 121.300 -0.085 0.000 2.353 718 W HA -0.216 4.223 4.660 -0.370 0.000 0.319 718 W C 2.190 178.592 176.519 -0.195 0.000 1.207 718 W CA 2.112 59.400 57.345 -0.096 0.000 1.291 718 W CB -0.579 28.842 29.460 -0.066 0.000 1.159 718 W HN 0.042 nan 8.180 nan 0.000 0.478 719 A N 0.976 123.611 122.820 -0.309 0.000 1.892 719 A HA -0.284 3.814 4.320 -0.370 0.000 0.218 719 A C 1.957 178.856 177.584 -1.142 0.000 1.188 719 A CA 2.379 53.846 52.037 -0.950 0.000 0.631 719 A CB -0.962 17.600 19.000 -0.730 0.000 0.822 719 A HN 0.445 nan 8.150 nan 0.000 0.447 720 K N -0.577 119.416 120.400 -0.678 0.000 2.360 720 K HA 0.029 4.127 4.320 -0.370 0.000 0.201 720 K C 1.560 178.075 176.600 -0.142 0.000 1.046 720 K CA 0.805 56.907 56.287 -0.309 0.000 0.945 720 K CB -0.190 32.276 32.500 -0.057 0.000 0.750 720 K HN 0.467 nan 8.250 nan 0.000 0.464 721 A N 0.615 123.296 122.820 -0.232 0.000 2.348 721 A HA 0.109 4.207 4.320 -0.370 0.000 0.224 721 A C 0.270 177.749 177.584 -0.175 0.000 1.227 721 A CA -0.292 51.661 52.037 -0.140 0.000 0.885 721 A CB 0.171 19.111 19.000 -0.101 0.000 0.933 721 A HN 0.053 nan 8.150 nan 0.000 0.506 722 L N 1.077 122.130 121.223 -0.285 0.000 2.426 722 L HA 0.341 4.459 4.340 -0.370 0.000 0.271 722 L C -2.362 174.566 176.870 0.096 0.000 1.169 722 L CA -2.049 52.677 54.840 -0.191 0.000 0.836 722 L CB 0.300 42.150 42.059 -0.349 0.000 1.112 722 L HN -0.012 nan 8.230 nan 0.000 0.465 723 P HA 0.174 nan 4.420 nan 0.000 0.261 723 P C 0.626 178.086 177.300 0.267 0.000 1.183 723 P CA 0.930 64.151 63.100 0.201 0.000 0.761 723 P CB 0.478 32.319 31.700 0.235 0.000 0.785 724 G N 2.745 111.646 108.800 0.169 0.000 2.212 724 G HA2 -0.396 3.342 3.960 -0.370 0.000 0.266 724 G HA3 -0.396 3.342 3.960 -0.370 0.000 0.266 724 G C 0.890 175.882 174.900 0.154 0.000 0.978 724 G CA 0.292 45.472 45.100 0.133 0.000 0.632 724 G HN 0.501 nan 8.290 nan 0.000 0.537 725 F N 1.948 121.949 119.950 0.086 0.000 2.154 725 F HA -0.044 4.261 4.527 -0.370 0.000 0.301 725 F C 2.544 178.368 175.800 0.040 0.000 1.087 725 F CA 2.189 60.242 58.000 0.089 0.000 1.274 725 F CB 0.026 39.054 39.000 0.048 0.000 1.009 725 F HN 0.155 nan 8.300 nan 0.000 0.485 726 R N 0.530 121.055 120.500 0.041 0.000 2.339 726 R HA -0.070 4.047 4.340 -0.370 0.000 0.199 726 R C 1.547 177.740 176.300 -0.179 0.000 1.018 726 R CA 0.788 56.838 56.100 -0.082 0.000 1.036 726 R CB -1.420 28.878 30.300 -0.003 0.000 0.899 726 R HN 0.543 nan 8.270 nan 0.000 0.473 727 N N 0.386 118.981 118.700 -0.176 0.000 2.244 727 N HA -0.041 4.477 4.740 -0.370 0.000 0.183 727 N C 0.385 175.693 175.510 -0.337 0.000 1.016 727 N CA 0.188 53.083 53.050 -0.258 0.000 0.866 727 N CB 0.055 38.442 38.487 -0.166 0.000 0.980 727 N HN 0.052 nan 8.380 nan 0.000 0.430 728 L N 0.933 121.999 121.223 -0.262 0.000 2.482 728 L HA -0.020 4.098 4.340 -0.370 0.000 0.273 728 L C 1.055 177.832 176.870 -0.156 0.000 1.228 728 L CA -0.146 54.591 54.840 -0.173 0.000 0.827 728 L CB 0.131 42.027 42.059 -0.272 0.000 1.099 728 L HN 0.362 nan 8.230 nan 0.000 0.494 729 H N 0.586 119.597 119.070 -0.099 0.000 2.707 729 H HA 0.049 4.382 4.556 -0.371 0.000 0.359 729 H C 0.804 176.082 175.328 -0.083 0.000 1.113 729 H CA -0.330 55.675 56.048 -0.071 0.000 1.422 729 H CB 1.532 31.295 29.762 0.002 0.000 1.443 729 H HN 0.399 nan 8.280 nan 0.000 0.591 730 V N 3.892 123.563 119.914 -0.404 0.000 2.282 730 V HA -0.298 3.600 4.120 -0.370 0.000 0.249 730 V C 1.928 178.068 176.094 0.076 0.000 1.057 730 V CA 2.254 64.459 62.300 -0.158 0.000 1.032 730 V CB -0.346 31.345 31.823 -0.221 0.000 0.645 730 V HN 0.734 nan 8.190 nan 0.000 0.447 731 D N -0.274 120.337 120.400 0.351 0.000 2.178 731 D HA -0.119 4.299 4.640 -0.370 0.000 0.202 731 D C 1.899 178.284 176.300 0.142 0.000 0.974 731 D CA 1.133 55.269 54.000 0.226 0.000 0.841 731 D CB -0.264 40.656 40.800 0.200 0.000 0.953 731 D HN 0.466 nan 8.370 nan 0.000 0.478 732 D N 0.614 121.121 120.400 0.179 0.000 2.149 732 D HA -0.081 4.337 4.640 -0.370 0.000 0.201 732 D C 2.102 178.455 176.300 0.088 0.000 0.972 732 D CA 0.525 54.590 54.000 0.107 0.000 0.835 732 D CB -0.130 40.743 40.800 0.122 0.000 0.966 732 D HN 0.325 nan 8.370 nan 0.000 0.476 733 Q N -0.202 119.617 119.800 0.030 0.000 2.045 733 Q HA -0.143 3.975 4.340 -0.370 0.000 0.206 733 Q C 2.120 178.257 176.000 0.228 0.000 0.991 733 Q CA 1.120 56.954 55.803 0.052 0.000 0.851 733 Q CB -0.075 28.636 28.738 -0.045 0.000 0.911 733 Q HN 0.216 nan 8.270 nan 0.000 0.418 734 M N -0.155 119.511 119.600 0.111 0.000 2.132 734 M HA -0.068 4.189 4.480 -0.370 0.000 0.263 734 M C 2.297 178.561 176.300 -0.061 0.000 1.065 734 M CA 1.368 56.692 55.300 0.039 0.000 1.122 734 M CB -1.257 31.343 32.600 0.000 0.000 1.365 734 M HN 0.254 nan 8.290 nan 0.000 0.411 735 A N -0.109 122.649 122.820 -0.102 0.000 1.883 735 A HA -0.110 3.988 4.320 -0.370 0.000 0.217 735 A C 2.448 179.819 177.584 -0.354 0.000 1.186 735 A CA 1.948 53.766 52.037 -0.366 0.000 0.624 735 A CB -1.064 17.857 19.000 -0.131 0.000 0.822 735 A HN 0.284 nan 8.150 nan 0.000 0.444 736 V N 0.111 120.048 119.914 0.038 0.000 2.332 736 V HA -0.279 3.619 4.120 -0.370 0.000 0.248 736 V C 2.421 178.604 176.094 0.149 0.000 1.055 736 V CA 2.090 64.511 62.300 0.200 0.000 1.038 736 V CB -0.634 31.377 31.823 0.312 0.000 0.651 736 V HN 0.575 nan 8.190 nan 0.000 0.450 737 I N -0.407 120.229 120.570 0.110 0.000 2.252 737 I HA -0.280 3.668 4.170 -0.370 0.000 0.245 737 I C 2.652 178.812 176.117 0.071 0.000 1.102 737 I CA 1.538 62.885 61.300 0.078 0.000 1.385 737 I CB -0.314 37.704 38.000 0.031 0.000 1.064 737 I HN 0.398 nan 8.210 nan 0.000 0.414 738 Q N -0.433 119.346 119.800 -0.035 0.000 2.123 738 Q HA -0.176 3.942 4.340 -0.370 0.000 0.199 738 Q C 2.124 178.234 176.000 0.184 0.000 0.966 738 Q CA 1.361 57.180 55.803 0.026 0.000 0.845 738 Q CB -0.157 28.494 28.738 -0.146 0.000 0.907 738 Q HN 0.484 nan 8.270 nan 0.000 0.439 739 Y N 0.829 121.239 120.300 0.184 0.000 2.220 739 Y HA -0.129 4.198 4.550 -0.371 0.000 0.291 739 Y C 2.728 178.751 175.900 0.204 0.000 1.129 739 Y CA 1.193 59.386 58.100 0.154 0.000 1.161 739 Y CB -0.605 37.898 38.460 0.073 0.000 0.997 739 Y HN 0.147 nan 8.280 nan 0.000 0.522 740 S N -1.274 114.631 115.700 0.340 0.000 2.527 740 S HA -0.123 4.125 4.470 -0.370 0.000 0.222 740 S C 1.729 176.501 174.600 0.287 0.000 0.985 740 S CA 0.143 58.493 58.200 0.250 0.000 0.921 740 S CB -0.821 62.474 63.200 0.159 0.000 0.772 740 S HN 0.536 nan 8.310 nan 0.000 0.529 741 W N 2.653 124.027 121.300 0.123 0.000 2.290 741 W HA -0.285 4.154 4.660 -0.369 0.000 0.328 741 W C 1.990 178.560 176.519 0.086 0.000 1.272 741 W CA 1.945 59.349 57.345 0.098 0.000 1.262 741 W CB -1.129 28.397 29.460 0.110 0.000 1.151 741 W HN 0.408 nan 8.180 nan 0.000 0.473 742 M N 1.090 120.694 119.600 0.006 0.000 2.080 742 M HA -0.014 4.243 4.480 -0.370 0.000 0.260 742 M C 2.310 178.555 176.300 -0.092 0.000 1.068 742 M CA 2.809 57.967 55.300 -0.237 0.000 1.109 742 M CB -1.447 30.885 32.600 -0.447 0.000 1.342 742 M HN 0.065 nan 8.290 nan 0.000 0.405 743 G N -0.300 108.497 108.800 -0.005 0.000 2.422 743 G HA2 -0.167 3.570 3.960 -0.370 0.000 0.218 743 G HA3 -0.167 3.570 3.960 -0.370 0.000 0.218 743 G C 1.530 176.475 174.900 0.076 0.000 1.146 743 G CA 1.085 46.201 45.100 0.026 0.000 0.769 743 G HN 0.496 nan 8.290 nan 0.000 0.547 744 L N 0.055 121.329 121.223 0.085 0.000 2.017 744 L HA -0.089 4.029 4.340 -0.370 0.000 0.208 744 L C 3.177 180.117 176.870 0.117 0.000 1.073 744 L CA 1.022 55.910 54.840 0.080 0.000 0.745 744 L CB -0.310 41.779 42.059 0.050 0.000 0.894 744 L HN 0.185 nan 8.230 nan 0.000 0.432 745 M N -1.030 118.629 119.600 0.099 0.000 2.086 745 M HA -0.168 4.090 4.480 -0.370 0.000 0.261 745 M C 2.420 178.771 176.300 0.085 0.000 1.067 745 M CA 1.419 56.769 55.300 0.083 0.000 1.116 745 M CB -0.898 31.723 32.600 0.035 0.000 1.348 745 M HN 0.113 nan 8.290 nan 0.000 0.407 746 V N 0.295 120.253 119.914 0.073 0.000 2.282 746 V HA -0.287 3.611 4.120 -0.370 0.000 0.249 746 V C 2.280 178.495 176.094 0.202 0.000 1.057 746 V CA 1.998 64.346 62.300 0.080 0.000 1.032 746 V CB -0.874 30.987 31.823 0.063 0.000 0.645 746 V HN 0.242 nan 8.190 nan 0.000 0.447 747 F N 1.052 121.074 119.950 0.120 0.000 2.102 747 F HA -0.123 4.180 4.527 -0.373 0.000 0.298 747 F C 2.300 178.330 175.800 0.384 0.000 1.105 747 F CA 1.386 59.550 58.000 0.274 0.000 1.239 747 F CB -0.725 38.397 39.000 0.204 0.000 0.991 747 F HN 0.078 nan 8.300 nan 0.000 0.474 748 A N 0.138 123.156 122.820 0.330 0.000 1.902 748 A HA -0.208 3.890 4.320 -0.370 0.000 0.217 748 A C 2.325 179.971 177.584 0.104 0.000 1.181 748 A CA 1.710 53.906 52.037 0.264 0.000 0.623 748 A CB -0.869 18.236 19.000 0.174 0.000 0.818 748 A HN 0.457 nan 8.150 nan 0.000 0.443 749 M N 0.220 119.852 119.600 0.054 0.000 2.159 749 M HA -0.113 4.145 4.480 -0.370 0.000 0.263 749 M C 2.013 178.267 176.300 -0.077 0.000 1.063 749 M CA 1.880 57.148 55.300 -0.054 0.000 1.110 749 M CB -1.298 31.205 32.600 -0.163 0.000 1.374 749 M HN 0.399 nan 8.290 nan 0.000 0.411 750 G N -0.430 108.384 108.800 0.024 0.000 2.402 750 G HA2 -0.278 3.460 3.960 -0.370 0.000 0.216 750 G HA3 -0.278 3.460 3.960 -0.370 0.000 0.216 750 G C 1.443 176.407 174.900 0.107 0.000 1.162 750 G CA 0.578 45.746 45.100 0.114 0.000 0.777 750 G HN 0.704 nan 8.290 nan 0.000 0.539 751 W N 1.604 122.674 121.300 -0.383 0.000 2.388 751 W HA -0.008 4.428 4.660 -0.375 0.000 0.294 751 W C 2.433 178.626 176.519 -0.543 0.000 1.212 751 W CA 0.965 57.741 57.345 -0.948 0.000 1.271 751 W CB -0.076 28.332 29.460 -1.753 0.000 1.126 751 W HN 0.158 nan 8.180 nan 0.000 0.535 752 R N 0.182 120.476 120.500 -0.345 0.000 2.096 752 R HA -0.120 3.998 4.340 -0.370 0.000 0.235 752 R C 2.505 178.525 176.300 -0.467 0.000 1.127 752 R CA 1.847 57.694 56.100 -0.422 0.000 0.968 752 R CB -0.641 29.540 30.300 -0.197 0.000 0.861 752 R HN 0.039 nan 8.270 nan 0.000 0.440 753 S N 0.692 116.234 115.700 -0.264 0.000 2.368 753 S HA -0.149 4.099 4.470 -0.370 0.000 0.225 753 S C 1.461 175.912 174.600 -0.248 0.000 1.030 753 S CA 1.205 59.291 58.200 -0.189 0.000 0.999 753 S CB -0.302 62.827 63.200 -0.119 0.000 0.844 753 S HN 0.293 nan 8.310 nan 0.000 0.459 754 F N 3.033 122.729 119.950 -0.422 0.000 2.051 754 F HA -0.176 4.131 4.527 -0.366 0.000 0.296 754 F C 2.740 178.186 175.800 -0.590 0.000 1.122 754 F CA 2.130 59.845 58.000 -0.475 0.000 1.201 754 F CB -1.355 37.345 39.000 -0.499 0.000 0.978 754 F HN 0.295 nan 8.300 nan 0.000 0.472 755 T N -1.249 112.581 114.554 -1.206 0.000 2.821 755 T HA -0.143 3.985 4.350 -0.370 0.000 0.267 755 T C 1.796 176.023 174.700 -0.789 0.000 1.046 755 T CA 1.516 62.892 62.100 -1.206 0.000 1.139 755 T CB -0.625 67.558 68.868 -1.143 0.000 0.871 755 T HN 0.333 nan 8.240 nan 0.000 0.454 756 N N 1.364 119.646 118.700 -0.695 0.000 2.251 756 N HA 0.034 4.552 4.740 -0.370 0.000 0.181 756 N C 1.544 176.827 175.510 -0.378 0.000 1.019 756 N CA 1.654 54.353 53.050 -0.584 0.000 0.862 756 N CB 0.318 38.242 38.487 -0.939 0.000 0.992 756 N HN 0.583 nan 8.380 nan 0.000 0.429 757 V N -2.038 117.688 119.914 -0.313 0.000 2.991 757 V HA 0.348 4.246 4.120 -0.370 0.000 0.355 757 V C 0.236 176.220 176.094 -0.184 0.000 1.384 757 V CA -0.511 61.684 62.300 -0.175 0.000 1.171 757 V CB -0.353 31.442 31.823 -0.047 0.000 1.190 757 V HN 0.084 nan 8.190 nan 0.000 0.540 758 N N 1.868 120.394 118.700 -0.290 0.000 2.710 758 N HA -0.290 4.228 4.740 -0.370 0.000 0.249 758 N C 0.628 176.061 175.510 -0.128 0.000 1.059 758 N CA 1.106 54.007 53.050 -0.249 0.000 0.720 758 N CB -1.377 36.996 38.487 -0.189 0.000 0.983 758 N HN 1.018 nan 8.380 nan 0.000 0.544 759 S N -3.337 112.292 115.700 -0.118 0.000 3.127 759 S HA -0.307 3.941 4.470 -0.370 0.000 0.281 759 S C 1.194 175.752 174.600 -0.071 0.000 1.293 759 S CA 1.257 59.403 58.200 -0.090 0.000 1.156 759 S CB -1.005 62.123 63.200 -0.120 0.000 1.389 759 S HN 0.683 nan 8.310 nan 0.000 0.672 760 R N 0.561 121.026 120.500 -0.058 0.000 2.073 760 R HA 0.191 4.309 4.340 -0.370 0.000 0.234 760 R C 0.841 177.144 176.300 0.004 0.000 1.134 760 R CA 1.903 57.990 56.100 -0.023 0.000 0.952 760 R CB -0.009 30.279 30.300 -0.020 0.000 0.850 760 R HN 0.675 nan 8.270 nan 0.000 0.433 761 M N -1.226 118.381 119.600 0.013 0.000 2.704 761 M HA 0.338 4.595 4.480 -0.370 0.000 0.284 761 M C -1.104 175.209 176.300 0.022 0.000 1.275 761 M CA -0.990 54.340 55.300 0.051 0.000 0.811 761 M CB 2.321 34.978 32.600 0.095 0.000 1.741 761 M HN -0.221 nan 8.290 nan 0.000 0.458 762 L N 1.464 122.702 121.223 0.025 0.000 2.283 762 L HA 0.262 4.379 4.340 -0.370 0.000 0.287 762 L C -1.068 175.721 176.870 -0.136 0.000 1.073 762 L CA -0.263 54.474 54.840 -0.171 0.000 0.822 762 L CB 0.095 41.930 42.059 -0.374 0.000 1.186 762 L HN 0.574 nan 8.230 nan 0.000 0.436 763 Y N 3.751 123.890 120.300 -0.267 0.000 2.636 763 Y HA 0.135 4.462 4.550 -0.371 0.000 0.334 763 Y C 0.819 176.606 175.900 -0.189 0.000 1.286 763 Y CA -0.104 57.903 58.100 -0.155 0.000 1.688 763 Y CB -0.089 38.283 38.460 -0.148 0.000 1.662 763 Y HN 0.495 nan 8.280 nan 0.000 0.465 764 F N 2.152 122.006 119.950 -0.161 0.000 2.171 764 F HA 0.031 4.338 4.527 -0.367 0.000 0.300 764 F C 1.431 177.157 175.800 -0.123 0.000 1.090 764 F CA 1.135 59.030 58.000 -0.175 0.000 1.293 764 F CB -0.108 38.696 39.000 -0.327 0.000 1.013 764 F HN 0.397 nan 8.300 nan 0.000 0.486 765 A N -1.873 120.902 122.820 -0.075 0.000 2.601 765 A HA 0.481 4.579 4.320 -0.370 0.000 0.291 765 A C -2.175 175.091 177.584 -0.529 0.000 1.075 765 A CA -1.017 50.934 52.037 -0.144 0.000 0.671 765 A CB 0.199 19.180 19.000 -0.032 0.000 1.277 765 A HN -0.171 nan 8.150 nan 0.000 0.417 766 P HA -0.112 nan 4.420 nan 0.000 0.219 766 P C 0.348 177.511 177.300 -0.228 0.000 1.146 766 P CA 1.898 64.799 63.100 -0.332 0.000 0.808 766 P CB 0.130 31.835 31.700 0.008 0.000 0.779 767 D N -1.763 118.561 120.400 -0.127 0.000 2.424 767 D HA 0.109 4.526 4.640 -0.370 0.000 0.220 767 D C 0.052 176.346 176.300 -0.011 0.000 1.150 767 D CA -0.163 53.816 54.000 -0.035 0.000 0.831 767 D CB -0.204 40.609 40.800 0.021 0.000 0.981 767 D HN 0.095 nan 8.370 nan 0.000 0.500 768 L N 0.942 122.113 121.223 -0.087 0.000 2.448 768 L HA 0.284 4.402 4.340 -0.370 0.000 0.257 768 L C -1.690 175.209 176.870 0.047 0.000 1.504 768 L CA -0.568 54.247 54.840 -0.042 0.000 0.852 768 L CB 1.410 43.410 42.059 -0.097 0.000 1.051 768 L HN -0.210 nan 8.230 nan 0.000 0.518 769 V N 2.832 122.790 119.914 0.072 0.000 2.370 769 V HA 0.452 4.350 4.120 -0.370 0.000 0.279 769 V C -0.243 176.086 176.094 0.392 0.000 1.029 769 V CA -0.363 62.020 62.300 0.138 0.000 0.870 769 V CB 1.302 33.120 31.823 -0.008 0.000 0.984 769 V HN 0.257 nan 8.190 nan 0.000 0.451 770 F N 4.929 124.967 119.950 0.146 0.000 2.410 770 F HA 0.479 4.783 4.527 -0.372 0.000 0.349 770 F C 0.609 176.470 175.800 0.103 0.000 1.117 770 F CA -1.271 56.814 58.000 0.141 0.000 1.104 770 F CB 1.228 40.398 39.000 0.282 0.000 1.122 770 F HN 0.678 nan 8.300 nan 0.000 0.483 771 N N 1.353 120.163 118.700 0.183 0.000 2.604 771 N HA 0.225 4.743 4.740 -0.370 0.000 0.297 771 N C 0.629 176.237 175.510 0.163 0.000 1.266 771 N CA -0.639 52.501 53.050 0.150 0.000 0.961 771 N CB 0.414 38.971 38.487 0.117 0.000 1.166 771 N HN 0.415 nan 8.380 nan 0.000 0.601 772 E N -0.935 119.372 120.200 0.179 0.000 2.118 772 E HA -0.237 3.890 4.350 -0.370 0.000 0.195 772 E C 1.174 177.932 176.600 0.262 0.000 0.992 772 E CA 1.213 57.761 56.400 0.247 0.000 0.804 772 E CB -0.382 29.466 29.700 0.247 0.000 0.741 772 E HN 0.625 nan 8.360 nan 0.000 0.458 773 Y N 1.556 121.903 120.300 0.077 0.000 2.181 773 Y HA -0.206 4.121 4.550 -0.371 0.000 0.288 773 Y C 2.484 178.393 175.900 0.016 0.000 1.146 773 Y CA 1.805 59.933 58.100 0.047 0.000 1.164 773 Y CB -0.102 38.358 38.460 0.000 0.000 0.982 773 Y HN -0.150 nan 8.280 nan 0.000 0.515 774 R N -0.588 119.844 120.500 -0.113 0.000 2.115 774 R HA -0.106 4.012 4.340 -0.370 0.000 0.226 774 R C 2.366 178.415 176.300 -0.418 0.000 1.100 774 R CA 1.574 57.371 56.100 -0.504 0.000 0.980 774 R CB -0.224 29.533 30.300 -0.904 0.000 0.875 774 R HN 0.399 nan 8.270 nan 0.000 0.445 775 M N -0.942 118.636 119.600 -0.038 0.000 2.117 775 M HA -0.234 4.024 4.480 -0.370 0.000 0.262 775 M C 2.264 178.720 176.300 0.261 0.000 1.065 775 M CA 1.629 57.058 55.300 0.215 0.000 1.114 775 M CB -0.471 32.266 32.600 0.229 0.000 1.361 775 M HN 0.326 nan 8.290 nan 0.000 0.408 776 H N 0.232 119.400 119.070 0.163 0.000 2.363 776 H HA -0.106 4.227 4.556 -0.371 0.000 0.301 776 H C 1.911 177.205 175.328 -0.058 0.000 1.074 776 H CA 1.566 57.654 56.048 0.067 0.000 1.354 776 H CB 0.171 29.897 29.762 -0.059 0.000 1.397 776 H HN 0.107 nan 8.280 nan 0.000 0.516 777 K N 0.857 121.158 120.400 -0.166 0.000 2.147 777 K HA -0.087 4.011 4.320 -0.370 0.000 0.205 777 K C 2.382 178.976 176.600 -0.010 0.000 1.049 777 K CA 1.305 57.471 56.287 -0.201 0.000 0.936 777 K CB -0.165 32.101 32.500 -0.391 0.000 0.722 777 K HN 0.327 nan 8.250 nan 0.000 0.446 778 S N -0.100 115.594 115.700 -0.011 0.000 2.522 778 S HA -0.025 4.223 4.470 -0.370 0.000 0.227 778 S C 0.406 175.214 174.600 0.347 0.000 0.986 778 S CA 0.331 58.617 58.200 0.142 0.000 0.929 778 S CB -0.323 62.957 63.200 0.133 0.000 0.769 778 S HN 0.357 nan 8.310 nan 0.000 0.529 779 R N -0.590 120.016 120.500 0.177 0.000 3.770 779 R HA -0.136 3.982 4.340 -0.370 0.000 0.305 779 R C -0.264 176.114 176.300 0.130 0.000 1.184 779 R CA 1.406 57.600 56.100 0.158 0.000 0.823 779 R CB -2.461 27.994 30.300 0.259 0.000 1.285 779 R HN 0.551 nan 8.270 nan 0.000 0.499 780 M N -1.330 118.266 119.600 -0.008 0.000 2.692 780 M HA 0.135 4.393 4.480 -0.370 0.000 0.372 780 M C 0.861 177.151 176.300 -0.017 0.000 1.192 780 M CA -0.239 54.929 55.300 -0.220 0.000 0.928 780 M CB 0.323 32.646 32.600 -0.462 0.000 1.366 780 M HN 0.142 nan 8.290 nan 0.000 0.517 781 Y N 2.119 122.410 120.300 -0.015 0.000 2.053 781 Y HA -0.369 3.958 4.550 -0.371 0.000 0.277 781 Y C 2.675 178.598 175.900 0.039 0.000 1.159 781 Y CA 2.842 60.966 58.100 0.040 0.000 1.125 781 Y CB -0.065 38.432 38.460 0.061 0.000 0.969 781 Y HN 0.452 nan 8.280 nan 0.000 0.492 782 S N -0.328 115.476 115.700 0.174 0.000 2.374 782 S HA -0.328 3.920 4.470 -0.370 0.000 0.227 782 S C 1.716 176.303 174.600 -0.021 0.000 1.037 782 S CA 1.708 59.961 58.200 0.089 0.000 1.024 782 S CB -0.755 62.516 63.200 0.119 0.000 0.861 782 S HN 0.593 nan 8.310 nan 0.000 0.456 783 Q N 0.552 120.329 119.800 -0.038 0.000 2.119 783 Q HA 0.108 4.225 4.340 -0.370 0.000 0.201 783 Q C 2.500 178.452 176.000 -0.080 0.000 0.972 783 Q CA 1.489 57.257 55.803 -0.058 0.000 0.847 783 Q CB -0.987 27.698 28.738 -0.087 0.000 0.903 783 Q HN 0.664 nan 8.270 nan 0.000 0.433 784 C N -0.522 118.717 119.300 -0.101 0.000 2.425 784 C HA -0.076 4.161 4.460 -0.370 0.000 0.277 784 C C 2.561 177.461 174.990 -0.150 0.000 1.280 784 C CA 0.519 59.480 59.018 -0.096 0.000 1.744 784 C CB -0.746 26.973 27.740 -0.036 0.000 1.989 784 C HN 0.341 nan 8.230 nan 0.000 0.491 785 V N 0.878 120.649 119.914 -0.238 0.000 2.427 785 V HA -0.197 3.701 4.120 -0.370 0.000 0.248 785 V C 2.533 178.598 176.094 -0.049 0.000 1.051 785 V CA 1.763 63.952 62.300 -0.185 0.000 1.048 785 V CB -0.657 31.031 31.823 -0.224 0.000 0.666 785 V HN 0.519 nan 8.190 nan 0.000 0.456 786 R N -0.497 119.977 120.500 -0.045 0.000 2.092 786 R HA -0.060 4.058 4.340 -0.370 0.000 0.231 786 R C 2.310 178.615 176.300 0.009 0.000 1.119 786 R CA 1.472 57.565 56.100 -0.011 0.000 0.970 786 R CB -0.347 29.939 30.300 -0.023 0.000 0.864 786 R HN 0.439 nan 8.270 nan 0.000 0.440 787 M N -0.100 119.481 119.600 -0.032 0.000 2.229 787 M HA -0.114 4.144 4.480 -0.370 0.000 0.264 787 M C 2.455 178.720 176.300 -0.058 0.000 1.063 787 M CA 1.350 56.621 55.300 -0.047 0.000 1.114 787 M CB -0.255 32.283 32.600 -0.102 0.000 1.387 787 M HN 0.094 nan 8.290 nan 0.000 0.420 788 R N -0.369 120.095 120.500 -0.060 0.000 2.075 788 R HA -0.191 3.927 4.340 -0.370 0.000 0.232 788 R C 2.347 178.601 176.300 -0.077 0.000 1.126 788 R CA 1.404 57.461 56.100 -0.072 0.000 0.963 788 R CB -0.434 29.831 30.300 -0.058 0.000 0.858 788 R HN 0.430 nan 8.270 nan 0.000 0.435 789 H N 0.671 119.683 119.070 -0.097 0.000 2.387 789 H HA -0.144 4.178 4.556 -0.391 0.000 0.299 789 H C 1.972 177.195 175.328 -0.174 0.000 1.090 789 H CA 1.656 57.654 56.048 -0.083 0.000 1.332 789 H CB 0.073 29.851 29.762 0.027 0.000 1.386 789 H HN 0.241 nan 8.280 nan 0.000 0.516 790 L N 0.383 121.616 121.223 0.017 0.000 2.017 790 L HA -0.133 3.984 4.340 -0.370 0.000 0.208 790 L C 2.810 179.478 176.870 -0.336 0.000 1.073 790 L CA 2.169 56.935 54.840 -0.124 0.000 0.745 790 L CB -1.245 40.779 42.059 -0.058 0.000 0.894 790 L HN 0.171 nan 8.230 nan 0.000 0.432 791 S N -0.910 114.682 115.700 -0.180 0.000 2.374 791 S HA -0.294 3.954 4.470 -0.370 0.000 0.227 791 S C 1.939 176.366 174.600 -0.288 0.000 1.037 791 S CA 1.858 60.016 58.200 -0.071 0.000 1.024 791 S CB -0.336 62.829 63.200 -0.059 0.000 0.861 791 S HN 0.736 nan 8.310 nan 0.000 0.456 792 Q N -0.009 119.456 119.800 -0.559 0.000 2.291 792 Q HA -0.036 4.082 4.340 -0.370 0.000 0.205 792 Q C 2.161 177.372 176.000 -1.315 0.000 0.970 792 Q CA 0.974 56.150 55.803 -1.045 0.000 0.876 792 Q CB -0.114 27.717 28.738 -1.512 0.000 0.935 792 Q HN 0.588 nan 8.270 nan 0.000 0.455 793 E N 0.416 120.093 120.200 -0.872 0.000 2.077 793 E HA -0.155 3.973 4.350 -0.370 0.000 0.193 793 E C 1.711 178.031 176.600 -0.467 0.000 0.989 793 E CA 0.945 57.061 56.400 -0.474 0.000 0.800 793 E CB -0.146 29.351 29.700 -0.338 0.000 0.746 793 E HN 0.351 nan 8.360 nan 0.000 0.452 794 F N 0.715 120.351 119.950 -0.525 0.000 2.202 794 F HA -0.108 4.202 4.527 -0.362 0.000 0.301 794 F C 2.432 177.630 175.800 -1.004 0.000 1.082 794 F CA 1.303 58.898 58.000 -0.675 0.000 1.313 794 F CB -0.838 37.643 39.000 -0.865 0.000 1.024 794 F HN 0.072 nan 8.300 nan 0.000 0.495 795 G N -1.160 107.059 108.800 -0.967 0.000 2.408 795 G HA2 -0.156 3.582 3.960 -0.370 0.000 0.213 795 G HA3 -0.156 3.582 3.960 -0.370 0.000 0.213 795 G C 1.421 176.256 174.900 -0.109 0.000 1.177 795 G CA 0.275 45.062 45.100 -0.521 0.000 0.802 795 G HN 0.222 nan 8.290 nan 0.000 0.533 796 W N 0.955 122.177 121.300 -0.131 0.000 2.338 796 W HA 0.097 4.768 4.660 0.018 0.000 0.304 796 W C 2.236 178.726 176.519 -0.047 0.000 1.212 796 W CA 0.429 57.729 57.345 -0.075 0.000 1.264 796 W CB -1.003 28.400 29.460 -0.095 0.000 1.142 796 W HN 0.124 nan 8.180 nan 0.000 0.512 797 L N 0.092 121.412 121.223 0.163 0.000 2.591 797 L HA 0.032 4.150 4.340 -0.370 0.000 0.228 797 L C 0.678 177.611 176.870 0.106 0.000 1.133 797 L CA 0.318 55.228 54.840 0.117 0.000 0.880 797 L CB -0.817 41.294 42.059 0.087 0.000 1.033 797 L HN 0.002 nan 8.230 nan 0.000 0.450 798 Q N 1.057 120.909 119.800 0.086 0.000 2.439 798 Q HA -0.204 3.914 4.340 -0.370 0.000 0.325 798 Q C -0.324 175.773 176.000 0.162 0.000 1.372 798 Q CA 0.184 56.057 55.803 0.118 0.000 0.909 798 Q CB -0.975 27.837 28.738 0.124 0.000 1.167 798 Q HN 0.285 nan 8.270 nan 0.000 0.418 799 I N 1.519 122.204 120.570 0.191 0.000 2.598 799 I HA -0.006 3.942 4.170 -0.370 0.000 0.284 799 I C 1.624 177.956 176.117 0.359 0.000 1.140 799 I CA 0.833 62.313 61.300 0.300 0.000 1.420 799 I CB 0.027 38.329 38.000 0.502 0.000 1.387 799 I HN 0.273 nan 8.210 nan 0.000 0.553 800 T N 4.656 119.366 114.554 0.260 0.000 2.882 800 T HA 0.273 4.401 4.350 -0.370 0.000 0.287 800 T C -1.757 173.055 174.700 0.187 0.000 1.014 800 T CA -1.556 60.692 62.100 0.247 0.000 1.049 800 T CB 1.305 70.275 68.868 0.169 0.000 1.001 800 T HN 0.315 nan 8.240 nan 0.000 0.525 801 P HA -0.088 nan 4.420 nan 0.000 0.218 801 P C 1.409 178.717 177.300 0.014 0.000 1.148 801 P CA 1.033 64.176 63.100 0.071 0.000 0.822 801 P CB 0.065 31.884 31.700 0.199 0.000 0.784 802 Q N -0.708 119.133 119.800 0.068 0.000 2.137 802 Q HA -0.076 4.041 4.340 -0.370 0.000 0.198 802 Q C 2.022 178.065 176.000 0.073 0.000 0.960 802 Q CA 1.232 57.075 55.803 0.066 0.000 0.847 802 Q CB -0.713 28.076 28.738 0.084 0.000 0.915 802 Q HN 0.374 nan 8.270 nan 0.000 0.448 803 E N -0.274 119.984 120.200 0.097 0.000 2.072 803 E HA -0.168 3.960 4.350 -0.370 0.000 0.191 803 E C 1.542 178.210 176.600 0.113 0.000 0.985 803 E CA 0.875 57.352 56.400 0.128 0.000 0.801 803 E CB -0.193 29.604 29.700 0.162 0.000 0.750 803 E HN 0.308 nan 8.360 nan 0.000 0.452 804 F N 1.639 121.500 119.950 -0.148 0.000 2.095 804 F HA -0.221 4.083 4.527 -0.372 0.000 0.298 804 F C 1.843 177.574 175.800 -0.115 0.000 1.104 804 F CA 1.420 59.238 58.000 -0.303 0.000 1.232 804 F CB -0.282 37.959 39.000 -1.265 0.000 0.987 804 F HN -0.086 nan 8.300 nan 0.000 0.475 805 L N -0.601 120.399 121.223 -0.373 0.000 2.046 805 L HA -0.298 3.820 4.340 -0.370 0.000 0.208 805 L C 2.669 179.471 176.870 -0.114 0.000 1.077 805 L CA 1.522 56.166 54.840 -0.328 0.000 0.747 805 L CB -1.147 40.858 42.059 -0.089 0.000 0.896 805 L HN 0.306 nan 8.230 nan 0.000 0.432 806 C N -0.628 118.692 119.300 0.034 0.000 2.440 806 C HA -0.126 4.112 4.460 -0.370 0.000 0.278 806 C C 2.910 178.010 174.990 0.184 0.000 1.295 806 C CA 0.574 59.720 59.018 0.213 0.000 1.738 806 C CB -0.572 27.338 27.740 0.285 0.000 1.987 806 C HN 0.479 nan 8.230 nan 0.000 0.492 807 M N 0.568 120.223 119.600 0.092 0.000 2.117 807 M HA -0.179 4.079 4.480 -0.370 0.000 0.262 807 M C 2.334 178.558 176.300 -0.127 0.000 1.065 807 M CA 1.654 56.972 55.300 0.029 0.000 1.114 807 M CB -0.600 32.078 32.600 0.129 0.000 1.361 807 M HN 0.371 nan 8.290 nan 0.000 0.408 808 K N 0.646 120.968 120.400 -0.130 0.000 2.097 808 K HA -0.124 3.974 4.320 -0.370 0.000 0.206 808 K C 1.954 178.584 176.600 0.049 0.000 1.049 808 K CA 1.416 57.613 56.287 -0.151 0.000 0.933 808 K CB -0.066 32.225 32.500 -0.347 0.000 0.717 808 K HN 0.266 nan 8.250 nan 0.000 0.442 809 A N 1.454 124.396 122.820 0.203 0.000 1.877 809 A HA -0.157 3.941 4.320 -0.370 0.000 0.216 809 A C 2.115 179.777 177.584 0.131 0.000 1.186 809 A CA 1.245 53.474 52.037 0.320 0.000 0.620 809 A CB -0.707 18.570 19.000 0.461 0.000 0.822 809 A HN 0.404 nan 8.150 nan 0.000 0.443 810 L N -0.524 120.821 121.223 0.204 0.000 2.127 810 L HA -0.174 3.944 4.340 -0.370 0.000 0.211 810 L C 2.385 179.301 176.870 0.076 0.000 1.089 810 L CA 1.187 56.155 54.840 0.212 0.000 0.757 810 L CB -0.281 41.920 42.059 0.236 0.000 0.899 810 L HN 0.434 nan 8.230 nan 0.000 0.434 811 L N -0.859 120.341 121.223 -0.038 0.000 2.265 811 L HA -0.243 3.875 4.340 -0.370 0.000 0.215 811 L C 2.358 179.185 176.870 -0.072 0.000 1.117 811 L CA 0.440 55.233 54.840 -0.080 0.000 0.782 811 L CB -0.328 41.634 42.059 -0.162 0.000 0.914 811 L HN 0.314 nan 8.230 nan 0.000 0.441 812 L N -0.760 120.347 121.223 -0.194 0.000 2.275 812 L HA -0.103 4.015 4.340 -0.370 0.000 0.215 812 L C 0.821 177.401 176.870 -0.484 0.000 1.119 812 L CA 1.652 56.258 54.840 -0.389 0.000 0.790 812 L CB -0.238 41.400 42.059 -0.702 0.000 0.919 812 L HN 0.044 nan 8.230 nan 0.000 0.443 813 F N -1.341 118.663 119.950 0.090 0.000 2.928 813 F HA 0.366 4.671 4.527 -0.371 0.000 0.337 813 F C 1.233 177.168 175.800 0.225 0.000 1.259 813 F CA -0.263 57.844 58.000 0.178 0.000 1.267 813 F CB -0.302 38.540 39.000 -0.264 0.000 0.986 813 F HN -0.119 nan 8.300 nan 0.000 0.507 814 S N 0.853 116.694 115.700 0.235 0.000 2.846 814 S HA 0.400 4.648 4.470 -0.370 0.000 0.249 814 S C -0.055 174.556 174.600 0.019 0.000 1.028 814 S CA -0.142 58.113 58.200 0.092 0.000 1.043 814 S CB 0.364 63.555 63.200 -0.014 0.000 0.990 814 S HN 0.368 nan 8.310 nan 0.000 0.564 815 I N 2.416 123.032 120.570 0.077 0.000 2.637 815 I HA 0.466 4.413 4.170 -0.370 0.000 0.285 815 I C -1.683 174.392 176.117 -0.071 0.000 1.222 815 I CA -0.858 60.429 61.300 -0.021 0.000 1.067 815 I CB 1.008 39.012 38.000 0.007 0.000 1.279 815 I HN 0.194 nan 8.210 nan 0.000 0.441 816 I N 4.573 125.031 120.570 -0.187 0.000 3.145 816 I HA 0.783 4.731 4.170 -0.370 0.000 0.313 816 I C -2.859 173.071 176.117 -0.311 0.000 1.122 816 I CA -2.814 58.310 61.300 -0.294 0.000 0.987 816 I CB 2.037 39.777 38.000 -0.433 0.000 1.236 816 I HN 0.201 nan 8.210 nan 0.000 0.453 817 P HA 0.164 nan 4.420 nan 0.000 0.275 817 P C 0.836 178.032 177.300 -0.173 0.000 1.227 817 P CA -0.375 62.571 63.100 -0.256 0.000 0.781 817 P CB 1.255 32.846 31.700 -0.183 0.000 0.906 818 V N 1.581 121.411 119.914 -0.140 0.000 2.490 818 V HA -0.203 3.695 4.120 -0.370 0.000 0.250 818 V C 1.226 177.271 176.094 -0.082 0.000 1.061 818 V CA 1.934 64.175 62.300 -0.098 0.000 1.064 818 V CB -0.936 30.841 31.823 -0.078 0.000 0.670 818 V HN 0.549 nan 8.190 nan 0.000 0.461 819 D N 0.007 120.358 120.400 -0.082 0.000 2.349 819 D HA 0.286 4.704 4.640 -0.370 0.000 0.224 819 D C 1.171 177.429 176.300 -0.069 0.000 1.029 819 D CA 1.122 55.083 54.000 -0.065 0.000 0.879 819 D CB 0.090 40.857 40.800 -0.055 0.000 0.906 819 D HN 0.529 nan 8.370 nan 0.000 0.528 820 G N -0.111 108.634 108.800 -0.093 0.000 2.781 820 G HA2 -0.212 3.526 3.960 -0.370 0.000 0.683 820 G HA3 -0.212 3.526 3.960 -0.370 0.000 0.683 820 G C -0.350 174.495 174.900 -0.092 0.000 1.390 820 G CA -0.645 44.394 45.100 -0.101 0.000 0.850 820 G HN 0.196 nan 8.290 nan 0.000 0.557 821 L N 0.642 121.805 121.223 -0.099 0.000 2.569 821 L HA 0.453 4.571 4.340 -0.370 0.000 0.247 821 L C 2.047 178.881 176.870 -0.059 0.000 1.135 821 L CA -1.191 53.608 54.840 -0.068 0.000 0.812 821 L CB 0.381 42.401 42.059 -0.064 0.000 1.431 821 L HN 0.581 nan 8.230 nan 0.000 0.499 822 K N 0.466 120.812 120.400 -0.090 0.000 2.009 822 K HA -0.109 3.989 4.320 -0.370 0.000 0.210 822 K C 0.149 176.730 176.600 -0.032 0.000 1.049 822 K CA 1.667 57.863 56.287 -0.151 0.000 0.929 822 K CB -0.435 31.787 32.500 -0.464 0.000 0.714 822 K HN 0.449 nan 8.250 nan 0.000 0.440 823 N N 1.194 119.936 118.700 0.071 0.000 2.898 823 N HA 0.057 4.575 4.740 -0.370 0.000 0.245 823 N C 0.401 176.003 175.510 0.153 0.000 1.185 823 N CA -0.132 53.025 53.050 0.179 0.000 0.879 823 N CB 1.572 40.363 38.487 0.507 0.000 1.157 823 N HN -0.001 nan 8.380 nan 0.000 0.503 824 Q N 1.794 121.626 119.800 0.053 0.000 2.050 824 Q HA -0.067 4.051 4.340 -0.370 0.000 0.202 824 Q C 1.085 177.142 176.000 0.095 0.000 0.980 824 Q CA 1.824 57.667 55.803 0.067 0.000 0.840 824 Q CB 0.190 28.929 28.738 0.001 0.000 0.898 824 Q HN 0.397 nan 8.270 nan 0.000 0.424 825 K N -0.767 119.596 120.400 -0.061 0.000 2.074 825 K HA -0.171 3.927 4.320 -0.370 0.000 0.209 825 K C 1.871 178.377 176.600 -0.156 0.000 1.048 825 K CA 1.546 57.729 56.287 -0.175 0.000 0.926 825 K CB -0.316 31.962 32.500 -0.370 0.000 0.713 825 K HN 0.208 nan 8.250 nan 0.000 0.444 826 F N -0.142 119.839 119.950 0.051 0.000 2.234 826 F HA -0.094 4.211 4.527 -0.371 0.000 0.299 826 F C 2.119 177.923 175.800 0.007 0.000 1.087 826 F CA 0.625 58.635 58.000 0.017 0.000 1.340 826 F CB -0.611 38.401 39.000 0.020 0.000 1.031 826 F HN -0.028 nan 8.300 nan 0.000 0.500 827 F N 1.452 121.470 119.950 0.112 0.000 2.084 827 F HA -0.191 4.113 4.527 -0.371 0.000 0.296 827 F C 2.173 177.958 175.800 -0.024 0.000 1.111 827 F CA 1.737 59.763 58.000 0.043 0.000 1.224 827 F CB -0.550 38.495 39.000 0.075 0.000 0.991 827 F HN -0.158 nan 8.300 nan 0.000 0.471 828 D N 0.384 120.856 120.400 0.120 0.000 2.133 828 D HA -0.197 4.220 4.640 -0.370 0.000 0.195 828 D C 2.174 178.392 176.300 -0.136 0.000 0.997 828 D CA 1.372 55.368 54.000 -0.006 0.000 0.840 828 D CB -0.494 40.342 40.800 0.060 0.000 0.947 828 D HN 0.362 nan 8.370 nan 0.000 0.452 829 E N 0.389 120.530 120.200 -0.098 0.000 2.031 829 E HA -0.134 3.994 4.350 -0.370 0.000 0.193 829 E C 2.232 178.733 176.600 -0.165 0.000 0.994 829 E CA 0.255 56.599 56.400 -0.093 0.000 0.800 829 E CB -0.447 29.240 29.700 -0.020 0.000 0.752 829 E HN 0.170 nan 8.360 nan 0.000 0.447 830 L N 1.465 122.534 121.223 -0.256 0.000 1.990 830 L HA -0.203 3.915 4.340 -0.370 0.000 0.213 830 L C 2.650 179.220 176.870 -0.501 0.000 1.072 830 L CA 1.967 56.563 54.840 -0.406 0.000 0.755 830 L CB -0.588 41.073 42.059 -0.664 0.000 0.889 830 L HN 0.057 nan 8.230 nan 0.000 0.432 831 R N -0.882 119.197 120.500 -0.702 0.000 2.080 831 R HA -0.243 3.875 4.340 -0.370 0.000 0.236 831 R C 2.419 178.634 176.300 -0.142 0.000 1.137 831 R CA 2.252 58.069 56.100 -0.472 0.000 0.943 831 R CB -0.463 29.548 30.300 -0.482 0.000 0.846 831 R HN 0.460 nan 8.270 nan 0.000 0.431 832 M N 0.731 120.251 119.600 -0.133 0.000 2.082 832 M HA -0.237 4.021 4.480 -0.370 0.000 0.258 832 M C 1.403 177.672 176.300 -0.053 0.000 1.069 832 M CA 2.278 57.546 55.300 -0.055 0.000 1.102 832 M CB -0.290 32.273 32.600 -0.061 0.000 1.336 832 M HN 0.307 nan 8.290 nan 0.000 0.404 833 N N -1.320 117.321 118.700 -0.099 0.000 2.223 833 N HA -0.183 4.335 4.740 -0.370 0.000 0.185 833 N C 1.387 176.748 175.510 -0.249 0.000 1.016 833 N CA 1.437 54.382 53.050 -0.175 0.000 0.863 833 N CB -0.165 38.195 38.487 -0.212 0.000 0.983 833 N HN 0.431 nan 8.380 nan 0.000 0.429 834 Y N 0.996 121.188 120.300 -0.180 0.000 2.314 834 Y HA 0.029 4.356 4.550 -0.371 0.000 0.293 834 Y C 2.057 177.968 175.900 0.018 0.000 1.129 834 Y CA 0.586 58.640 58.100 -0.078 0.000 1.201 834 Y CB 0.020 38.518 38.460 0.064 0.000 0.999 834 Y HN 0.046 nan 8.280 nan 0.000 0.541 835 I N -0.195 120.492 120.570 0.195 0.000 2.226 835 I HA -0.305 3.643 4.170 -0.370 0.000 0.245 835 I C 2.000 178.204 176.117 0.144 0.000 1.100 835 I CA 1.147 62.601 61.300 0.256 0.000 1.374 835 I CB -0.252 37.929 38.000 0.302 0.000 1.057 835 I HN 0.114 nan 8.210 nan 0.000 0.413 836 K N 0.635 121.042 120.400 0.011 0.000 2.148 836 K HA -0.125 3.972 4.320 -0.370 0.000 0.204 836 K C 1.880 178.414 176.600 -0.110 0.000 1.050 836 K CA 1.084 57.332 56.287 -0.065 0.000 0.942 836 K CB -0.438 31.994 32.500 -0.113 0.000 0.724 836 K HN 0.327 nan 8.250 nan 0.000 0.446 837 E N 0.861 120.931 120.200 -0.217 0.000 2.106 837 E HA -0.138 3.990 4.350 -0.370 0.000 0.192 837 E C 2.015 178.605 176.600 -0.016 0.000 0.984 837 E CA 0.502 56.730 56.400 -0.288 0.000 0.806 837 E CB -0.295 28.908 29.700 -0.829 0.000 0.750 837 E HN 0.114 nan 8.360 nan 0.000 0.458 838 L N 1.801 123.078 121.223 0.089 0.000 2.083 838 L HA -0.155 3.962 4.340 -0.370 0.000 0.209 838 L C 1.471 178.440 176.870 0.164 0.000 1.083 838 L CA 1.810 56.757 54.840 0.178 0.000 0.752 838 L CB -0.459 41.742 42.059 0.237 0.000 0.899 838 L HN -0.114 nan 8.230 nan 0.000 0.433 839 D N -0.410 120.059 120.400 0.115 0.000 2.104 839 D HA -0.175 4.243 4.640 -0.370 0.000 0.194 839 D C 2.319 178.638 176.300 0.030 0.000 0.994 839 D CA 1.336 55.360 54.000 0.039 0.000 0.830 839 D CB -0.075 40.681 40.800 -0.073 0.000 0.959 839 D HN 0.323 nan 8.370 nan 0.000 0.452 840 R N 0.171 120.677 120.500 0.009 0.000 2.091 840 R HA -0.072 4.046 4.340 -0.370 0.000 0.238 840 R C 2.451 178.781 176.300 0.050 0.000 1.136 840 R CA 0.842 56.949 56.100 0.011 0.000 0.959 840 R CB -0.378 29.912 30.300 -0.018 0.000 0.856 840 R HN 0.292 nan 8.270 nan 0.000 0.437 841 I N 0.485 121.105 120.570 0.083 0.000 2.614 841 I HA -0.215 3.733 4.170 -0.370 0.000 0.258 841 I C 2.050 178.226 176.117 0.099 0.000 1.189 841 I CA 1.150 62.512 61.300 0.103 0.000 1.462 841 I CB -0.109 37.971 38.000 0.133 0.000 1.092 841 I HN 0.195 nan 8.210 nan 0.000 0.442 842 I N 0.311 120.942 120.570 0.102 0.000 2.731 842 I HA -0.079 3.869 4.170 -0.370 0.000 0.260 842 I C 2.718 178.880 176.117 0.075 0.000 1.138 842 I CA 0.666 62.030 61.300 0.106 0.000 1.461 842 I CB -0.229 37.859 38.000 0.147 0.000 1.128 842 I HN 0.074 nan 8.210 nan 0.000 0.438 843 A N -0.024 122.827 122.820 0.051 0.000 1.972 843 A HA -0.198 3.900 4.320 -0.370 0.000 0.219 843 A C 1.563 179.167 177.584 0.034 0.000 1.169 843 A CA 0.516 52.570 52.037 0.030 0.000 0.635 843 A CB -0.859 18.145 19.000 0.007 0.000 0.810 843 A HN 0.543 nan 8.150 nan 0.000 0.446 844 C N 0.552 119.877 119.300 0.042 0.000 2.611 844 C HA 0.294 4.532 4.460 -0.370 0.000 0.416 844 C C 1.430 176.447 174.990 0.045 0.000 1.366 844 C CA 0.580 59.623 59.018 0.042 0.000 1.761 844 C CB -1.115 26.655 27.740 0.050 0.000 2.619 844 C HN 0.740 nan 8.230 nan 0.000 0.606 845 K N 2.324 122.747 120.400 0.038 0.000 3.035 845 K HA -0.191 3.907 4.320 -0.370 0.000 0.262 845 K C -0.378 176.246 176.600 0.040 0.000 1.024 845 K CA 1.047 57.357 56.287 0.038 0.000 0.748 845 K CB -0.839 31.688 32.500 0.044 0.000 1.247 845 K HN 0.869 nan 8.250 nan 0.000 0.482 846 R N -1.278 119.243 120.500 0.036 0.000 2.531 846 R HA 0.170 4.288 4.340 -0.370 0.000 0.293 846 R C 0.505 176.820 176.300 0.026 0.000 1.124 846 R CA 0.282 56.403 56.100 0.036 0.000 0.945 846 R CB 1.411 31.738 30.300 0.045 0.000 1.195 846 R HN 0.136 nan 8.270 nan 0.000 0.433 847 K N 0.913 121.326 120.400 0.023 0.000 2.190 847 K HA 0.079 4.177 4.320 -0.370 0.000 0.202 847 K C 0.897 177.506 176.600 0.014 0.000 1.045 847 K CA 1.293 57.589 56.287 0.016 0.000 0.976 847 K CB -0.703 31.806 32.500 0.014 0.000 0.849 847 K HN 0.685 nan 8.250 nan 0.000 0.468 848 N N 2.863 121.573 118.700 0.017 0.000 2.427 848 N HA 0.262 4.780 4.740 -0.370 0.000 0.269 848 N C -1.654 173.867 175.510 0.018 0.000 1.235 848 N CA -0.750 52.310 53.050 0.016 0.000 0.934 848 N CB 0.086 38.584 38.487 0.018 0.000 1.121 848 N HN 0.249 nan 8.380 nan 0.000 0.480 849 P HA -0.148 nan 4.420 nan 0.000 0.217 849 P C 1.475 178.787 177.300 0.019 0.000 1.148 849 P CA 1.419 64.525 63.100 0.010 0.000 0.828 849 P CB 0.287 31.987 31.700 0.000 0.000 0.783 850 T N -1.700 112.865 114.554 0.019 0.000 2.929 850 T HA -0.116 4.012 4.350 -0.370 0.000 0.271 850 T C 1.951 176.672 174.700 0.036 0.000 1.085 850 T CA 1.620 63.733 62.100 0.022 0.000 1.125 850 T CB -0.640 68.236 68.868 0.014 0.000 0.874 850 T HN 0.133 nan 8.240 nan 0.000 0.494 851 S N -0.511 115.212 115.700 0.039 0.000 2.425 851 S HA -0.057 4.191 4.470 -0.370 0.000 0.225 851 S C 2.230 176.874 174.600 0.072 0.000 1.024 851 S CA 0.510 58.741 58.200 0.052 0.000 0.951 851 S CB -0.514 62.713 63.200 0.045 0.000 0.796 851 S HN 0.650 nan 8.310 nan 0.000 0.498 852 C N 0.961 120.301 119.300 0.066 0.000 2.486 852 C HA 0.124 4.362 4.460 -0.370 0.000 0.279 852 C C 3.017 178.081 174.990 0.123 0.000 1.302 852 C CA 0.679 59.748 59.018 0.083 0.000 1.720 852 C CB -1.353 26.415 27.740 0.046 0.000 2.030 852 C HN 0.560 nan 8.230 nan 0.000 0.490 853 S N 0.214 115.973 115.700 0.098 0.000 2.382 853 S HA -0.168 4.080 4.470 -0.370 0.000 0.228 853 S C 2.090 176.809 174.600 0.198 0.000 1.027 853 S CA 1.064 59.346 58.200 0.136 0.000 0.991 853 S CB -0.379 62.867 63.200 0.077 0.000 0.823 853 S HN 0.584 nan 8.310 nan 0.000 0.469 854 R N 0.853 121.437 120.500 0.140 0.000 2.092 854 R HA -0.008 4.110 4.340 -0.370 0.000 0.231 854 R C 2.419 178.842 176.300 0.204 0.000 1.119 854 R CA 1.060 57.249 56.100 0.149 0.000 0.970 854 R CB -0.102 30.250 30.300 0.087 0.000 0.864 854 R HN 0.110 nan 8.270 nan 0.000 0.440 855 R N 0.105 120.712 120.500 0.179 0.000 2.066 855 R HA -0.124 3.993 4.340 -0.370 0.000 0.232 855 R C 1.940 178.352 176.300 0.186 0.000 1.131 855 R CA 1.581 57.781 56.100 0.166 0.000 0.955 855 R CB -1.058 29.332 30.300 0.149 0.000 0.851 855 R HN 0.216 nan 8.270 nan 0.000 0.432 856 F N -0.032 119.962 119.950 0.073 0.000 2.171 856 F HA -0.183 4.123 4.527 -0.368 0.000 0.300 856 F C 1.862 177.687 175.800 0.042 0.000 1.090 856 F CA 1.556 59.574 58.000 0.029 0.000 1.293 856 F CB -0.572 38.441 39.000 0.022 0.000 1.013 856 F HN 0.172 nan 8.300 nan 0.000 0.486 857 Y N 1.183 121.530 120.300 0.078 0.000 2.114 857 Y HA -0.263 4.060 4.550 -0.379 0.000 0.284 857 Y C 2.470 178.331 175.900 -0.065 0.000 1.143 857 Y CA 2.271 60.386 58.100 0.026 0.000 1.135 857 Y CB -0.815 37.692 38.460 0.078 0.000 0.980 857 Y HN 0.185 nan 8.280 nan 0.000 0.499 858 Q N -0.061 119.735 119.800 -0.006 0.000 2.096 858 Q HA -0.200 3.918 4.340 -0.370 0.000 0.204 858 Q C 2.314 178.218 176.000 -0.161 0.000 0.982 858 Q CA 2.100 57.847 55.803 -0.092 0.000 0.850 858 Q CB -0.309 28.459 28.738 0.050 0.000 0.901 858 Q HN 0.514 nan 8.270 nan 0.000 0.422 859 L N 0.384 121.514 121.223 -0.153 0.000 2.027 859 L HA -0.140 3.978 4.340 -0.370 0.000 0.206 859 L C 2.762 179.458 176.870 -0.290 0.000 1.074 859 L CA 1.690 56.434 54.840 -0.160 0.000 0.745 859 L CB -1.316 40.671 42.059 -0.121 0.000 0.898 859 L HN 0.413 nan 8.230 nan 0.000 0.433 860 T N -2.386 111.827 114.554 -0.569 0.000 2.788 860 T HA -0.218 3.909 4.350 -0.370 0.000 0.268 860 T C 1.871 176.462 174.700 -0.183 0.000 1.044 860 T CA 1.184 62.867 62.100 -0.694 0.000 1.139 860 T CB -0.185 67.915 68.868 -1.280 0.000 0.867 860 T HN 0.011 nan 8.240 nan 0.000 0.454 861 K N 0.754 121.000 120.400 -0.257 0.000 2.057 861 K HA 0.153 4.251 4.320 -0.370 0.000 0.206 861 K C 2.042 178.572 176.600 -0.115 0.000 1.050 861 K CA 0.696 56.809 56.287 -0.289 0.000 0.935 861 K CB -0.802 31.325 32.500 -0.621 0.000 0.715 861 K HN 0.328 nan 8.250 nan 0.000 0.439 862 L N 0.459 121.621 121.223 -0.101 0.000 2.027 862 L HA -0.046 4.071 4.340 -0.370 0.000 0.206 862 L C 1.819 178.707 176.870 0.030 0.000 1.074 862 L CA 1.517 56.345 54.840 -0.020 0.000 0.745 862 L CB -0.413 41.646 42.059 0.000 0.000 0.898 862 L HN 0.202 nan 8.230 nan 0.000 0.433 863 L N -0.549 120.675 121.223 0.002 0.000 2.042 863 L HA -0.269 3.849 4.340 -0.370 0.000 0.210 863 L C 2.254 179.165 176.870 0.069 0.000 1.076 863 L CA 1.504 56.336 54.840 -0.013 0.000 0.749 863 L CB -0.801 41.260 42.059 0.004 0.000 0.893 863 L HN 0.319 nan 8.230 nan 0.000 0.432 864 D N -0.538 119.965 120.400 0.171 0.000 2.149 864 D HA -0.171 4.247 4.640 -0.370 0.000 0.198 864 D C 2.361 178.812 176.300 0.253 0.000 0.990 864 D CA 1.689 55.870 54.000 0.302 0.000 0.839 864 D CB -0.179 40.871 40.800 0.416 0.000 0.948 864 D HN 0.366 nan 8.370 nan 0.000 0.460 865 S N -0.093 115.691 115.700 0.140 0.000 2.440 865 S HA -0.113 4.135 4.470 -0.370 0.000 0.238 865 S C 2.108 176.770 174.600 0.103 0.000 1.010 865 S CA 0.686 58.948 58.200 0.103 0.000 0.972 865 S CB -0.462 62.772 63.200 0.056 0.000 0.774 865 S HN 0.088 nan 8.310 nan 0.000 0.501 866 V N 1.682 121.656 119.914 0.100 0.000 2.453 866 V HA -0.123 3.775 4.120 -0.370 0.000 0.247 866 V C 2.968 179.103 176.094 0.068 0.000 1.048 866 V CA 1.604 63.958 62.300 0.090 0.000 1.049 866 V CB -0.737 31.125 31.823 0.065 0.000 0.672 866 V HN 0.462 nan 8.190 nan 0.000 0.457 867 Q N -0.225 119.619 119.800 0.073 0.000 2.045 867 Q HA -0.191 3.927 4.340 -0.370 0.000 0.206 867 Q C 0.393 176.460 176.000 0.112 0.000 0.991 867 Q CA 2.217 58.059 55.803 0.064 0.000 0.851 867 Q CB -2.142 26.596 28.738 -0.001 0.000 0.911 867 Q HN 0.499 nan 8.270 nan 0.000 0.418 868 P HA -0.113 nan 4.420 nan 0.000 0.216 868 P C 1.423 178.765 177.300 0.070 0.000 1.150 868 P CA 1.086 64.257 63.100 0.118 0.000 0.837 868 P CB -0.164 31.597 31.700 0.101 0.000 0.786 869 I N -0.880 119.720 120.570 0.050 0.000 2.252 869 I HA -0.211 3.737 4.170 -0.370 0.000 0.245 869 I C 2.317 178.426 176.117 -0.013 0.000 1.102 869 I CA 1.388 62.699 61.300 0.019 0.000 1.385 869 I CB -0.867 37.144 38.000 0.019 0.000 1.064 869 I HN -0.086 nan 8.210 nan 0.000 0.414 870 A N 0.877 123.678 122.820 -0.032 0.000 1.933 870 A HA -0.241 3.856 4.320 -0.370 0.000 0.218 870 A C 2.335 179.824 177.584 -0.159 0.000 1.175 870 A CA 1.758 53.700 52.037 -0.158 0.000 0.628 870 A CB -0.517 18.401 19.000 -0.138 0.000 0.814 870 A HN 0.273 nan 8.150 nan 0.000 0.444 871 R N 0.416 120.944 120.500 0.047 0.000 2.080 871 R HA -0.146 3.972 4.340 -0.370 0.000 0.236 871 R C 1.960 178.343 176.300 0.139 0.000 1.137 871 R CA 2.251 58.449 56.100 0.164 0.000 0.943 871 R CB -0.606 29.776 30.300 0.137 0.000 0.846 871 R HN 0.674 nan 8.270 nan 0.000 0.431 872 E N -0.204 120.049 120.200 0.089 0.000 2.110 872 E HA -0.178 3.950 4.350 -0.370 0.000 0.193 872 E C 2.011 178.693 176.600 0.137 0.000 0.988 872 E CA 1.406 57.870 56.400 0.106 0.000 0.804 872 E CB -0.121 29.621 29.700 0.070 0.000 0.745 872 E HN 0.344 nan 8.360 nan 0.000 0.458 873 L N -0.261 120.997 121.223 0.059 0.000 2.093 873 L HA -0.167 3.951 4.340 -0.370 0.000 0.208 873 L C 2.265 179.259 176.870 0.207 0.000 1.085 873 L CA 1.171 56.057 54.840 0.078 0.000 0.755 873 L CB -0.430 41.587 42.059 -0.070 0.000 0.904 873 L HN 0.206 nan 8.230 nan 0.000 0.435 874 H N -1.255 117.899 119.070 0.140 0.000 2.290 874 H HA -0.253 4.082 4.556 -0.369 0.000 0.298 874 H C 2.366 177.811 175.328 0.194 0.000 1.087 874 H CA 1.432 57.563 56.048 0.138 0.000 1.291 874 H CB 0.192 30.005 29.762 0.086 0.000 1.369 874 H HN 0.191 nan 8.280 nan 0.000 0.492 875 Q N 0.507 120.499 119.800 0.320 0.000 2.061 875 Q HA -0.180 3.938 4.340 -0.370 0.000 0.204 875 Q C 2.093 178.281 176.000 0.313 0.000 0.984 875 Q CA 1.801 57.762 55.803 0.264 0.000 0.846 875 Q CB -0.547 28.310 28.738 0.198 0.000 0.902 875 Q HN 0.517 nan 8.270 nan 0.000 0.421 876 F N 0.050 120.106 119.950 0.178 0.000 2.102 876 F HA -0.195 4.111 4.527 -0.368 0.000 0.298 876 F C 1.943 177.862 175.800 0.198 0.000 1.105 876 F CA 2.107 60.208 58.000 0.168 0.000 1.239 876 F CB -0.680 38.402 39.000 0.137 0.000 0.991 876 F HN 0.053 nan 8.300 nan 0.000 0.474 877 T N 0.859 115.593 114.554 0.300 0.000 2.746 877 T HA -0.219 3.909 4.350 -0.370 0.000 0.267 877 T C 1.635 176.385 174.700 0.083 0.000 1.039 877 T CA 1.667 63.888 62.100 0.203 0.000 1.142 877 T CB -0.784 68.270 68.868 0.310 0.000 0.866 877 T HN 0.413 nan 8.240 nan 0.000 0.444 878 F N 2.564 122.524 119.950 0.017 0.000 2.075 878 F HA -0.138 4.167 4.527 -0.371 0.000 0.297 878 F C 1.968 177.719 175.800 -0.082 0.000 1.113 878 F CA 1.466 59.443 58.000 -0.039 0.000 1.218 878 F CB -0.375 38.625 39.000 0.001 0.000 0.984 878 F HN 0.038 nan 8.300 nan 0.000 0.472 879 D N 0.554 120.963 120.400 0.014 0.000 2.123 879 D HA -0.192 4.226 4.640 -0.370 0.000 0.196 879 D C 2.246 178.410 176.300 -0.225 0.000 0.992 879 D CA 1.383 55.315 54.000 -0.113 0.000 0.833 879 D CB -0.699 40.105 40.800 0.006 0.000 0.954 879 D HN 0.313 nan 8.370 nan 0.000 0.455 880 L N 0.651 121.726 121.223 -0.247 0.000 2.083 880 L HA -0.082 4.035 4.340 -0.370 0.000 0.209 880 L C 2.114 178.935 176.870 -0.081 0.000 1.083 880 L CA 1.170 55.925 54.840 -0.141 0.000 0.752 880 L CB -0.734 41.228 42.059 -0.161 0.000 0.899 880 L HN -0.000 nan 8.230 nan 0.000 0.433 881 L N -0.796 120.207 121.223 -0.365 0.000 2.046 881 L HA -0.174 3.944 4.340 -0.370 0.000 0.208 881 L C 2.296 178.924 176.870 -0.403 0.000 1.077 881 L CA 1.619 56.028 54.840 -0.718 0.000 0.747 881 L CB -0.545 40.973 42.059 -0.902 0.000 0.896 881 L HN 0.208 nan 8.230 nan 0.000 0.432 882 I N 0.503 120.816 120.570 -0.429 0.000 2.361 882 I HA -0.243 3.705 4.170 -0.370 0.000 0.251 882 I C 1.994 178.078 176.117 -0.055 0.000 1.133 882 I CA 1.635 62.753 61.300 -0.304 0.000 1.413 882 I CB -1.246 36.517 38.000 -0.396 0.000 1.073 882 I HN 0.549 nan 8.210 nan 0.000 0.424 883 K N 0.324 120.707 120.400 -0.027 0.000 2.455 883 K HA 0.177 4.275 4.320 -0.370 0.000 0.206 883 K C 1.601 178.241 176.600 0.066 0.000 1.027 883 K CA 0.443 56.755 56.287 0.042 0.000 1.113 883 K CB 0.065 32.535 32.500 -0.051 0.000 0.850 883 K HN 0.109 nan 8.250 nan 0.000 0.503 884 S N 2.289 118.084 115.700 0.158 0.000 2.374 884 S HA -0.288 3.959 4.470 -0.370 0.000 0.227 884 S C 2.063 176.780 174.600 0.196 0.000 1.037 884 S CA 1.499 59.842 58.200 0.239 0.000 1.024 884 S CB -1.034 62.365 63.200 0.332 0.000 0.861 884 S HN 0.708 nan 8.310 nan 0.000 0.456 885 H N 0.556 119.656 119.070 0.049 0.000 2.543 885 H HA 0.155 4.488 4.556 -0.370 0.000 0.286 885 H C 1.436 176.782 175.328 0.030 0.000 1.037 885 H CA 1.119 57.190 56.048 0.038 0.000 1.250 885 H CB -0.471 29.299 29.762 0.014 0.000 1.373 885 H HN 0.407 nan 8.280 nan 0.000 0.580 886 M N 0.998 120.337 119.600 -0.435 0.000 2.414 886 M HA 0.092 4.349 4.480 -0.370 0.000 0.251 886 M C 1.475 177.698 176.300 -0.128 0.000 1.116 886 M CA 0.355 55.444 55.300 -0.352 0.000 1.056 886 M CB 0.601 32.943 32.600 -0.430 0.000 1.388 886 M HN 0.269 nan 8.290 nan 0.000 0.487 887 V N -3.638 116.257 119.914 -0.032 0.000 3.380 887 V HA 0.332 4.230 4.120 -0.370 0.000 0.307 887 V C 0.601 176.766 176.094 0.118 0.000 1.434 887 V CA -0.199 62.137 62.300 0.060 0.000 1.075 887 V CB -0.241 31.669 31.823 0.145 0.000 0.954 887 V HN 0.389 nan 8.190 nan 0.000 0.444 888 S N -0.286 115.460 115.700 0.075 0.000 3.682 888 S HA -0.132 4.116 4.470 -0.370 0.000 0.354 888 S C 0.142 174.784 174.600 0.070 0.000 1.034 888 S CA 0.802 59.045 58.200 0.071 0.000 1.084 888 S CB -1.721 61.514 63.200 0.057 0.000 0.903 888 S HN 0.757 nan 8.310 nan 0.000 0.470 889 V N 1.789 121.758 119.914 0.092 0.000 2.347 889 V HA 0.296 4.194 4.120 -0.370 0.000 0.280 889 V C 0.083 176.178 176.094 0.001 0.000 1.021 889 V CA -0.831 61.476 62.300 0.011 0.000 0.847 889 V CB 1.769 33.608 31.823 0.028 0.000 0.990 889 V HN 0.344 nan 8.190 nan 0.000 0.444 890 D N 4.943 125.288 120.400 -0.091 0.000 2.317 890 D HA 0.419 4.837 4.640 -0.370 0.000 0.252 890 D C -0.713 175.485 176.300 -0.170 0.000 1.174 890 D CA 0.341 54.313 54.000 -0.047 0.000 0.866 890 D CB 0.605 41.382 40.800 -0.038 0.000 1.127 890 D HN 0.324 nan 8.370 nan 0.000 0.467 891 F N 2.531 122.498 119.950 0.028 0.000 2.426 891 F HA 0.351 4.655 4.527 -0.371 0.000 0.348 891 F C -1.753 174.073 175.800 0.043 0.000 1.124 891 F CA -2.187 55.835 58.000 0.037 0.000 1.008 891 F CB 1.322 40.342 39.000 0.034 0.000 1.139 891 F HN 0.154 nan 8.300 nan 0.000 0.452 892 P HA 0.003 nan 4.420 nan 0.000 0.267 892 P C 0.881 178.275 177.300 0.155 0.000 1.200 892 P CA -0.018 63.167 63.100 0.142 0.000 0.772 892 P CB 0.758 32.532 31.700 0.124 0.000 0.855 893 E N 1.698 121.958 120.200 0.101 0.000 2.035 893 E HA -0.316 3.812 4.350 -0.370 0.000 0.204 893 E C 1.584 178.233 176.600 0.082 0.000 1.025 893 E CA 1.715 58.163 56.400 0.079 0.000 0.835 893 E CB -0.248 29.481 29.700 0.049 0.000 0.764 893 E HN 0.313 nan 8.360 nan 0.000 0.457 894 M N 0.539 120.181 119.600 0.071 0.000 2.065 894 M HA -0.171 4.087 4.480 -0.370 0.000 0.259 894 M C 2.348 178.720 176.300 0.120 0.000 1.069 894 M CA 1.959 57.293 55.300 0.057 0.000 1.110 894 M CB -0.430 32.173 32.600 0.006 0.000 1.328 894 M HN 0.360 nan 8.290 nan 0.000 0.405 895 M N -0.523 119.199 119.600 0.203 0.000 2.073 895 M HA -0.226 4.032 4.480 -0.370 0.000 0.258 895 M C 2.052 178.513 176.300 0.268 0.000 1.070 895 M CA 2.463 57.973 55.300 0.350 0.000 1.103 895 M CB -0.448 32.410 32.600 0.429 0.000 1.321 895 M HN 0.396 nan 8.290 nan 0.000 0.405 896 A N -0.172 122.770 122.820 0.204 0.000 1.917 896 A HA -0.290 3.807 4.320 -0.370 0.000 0.219 896 A C 1.958 179.572 177.584 0.051 0.000 1.182 896 A CA 2.300 54.380 52.037 0.072 0.000 0.633 896 A CB -1.083 17.953 19.000 0.060 0.000 0.819 896 A HN 0.764 nan 8.150 nan 0.000 0.448 897 E N -0.440 119.805 120.200 0.076 0.000 2.047 897 E HA -0.153 3.975 4.350 -0.370 0.000 0.191 897 E C 1.912 178.562 176.600 0.082 0.000 0.987 897 E CA 1.192 57.627 56.400 0.059 0.000 0.799 897 E CB -0.201 29.527 29.700 0.046 0.000 0.752 897 E HN 0.682 nan 8.360 nan 0.000 0.449 898 I N 0.867 121.514 120.570 0.129 0.000 2.226 898 I HA -0.279 3.669 4.170 -0.370 0.000 0.245 898 I C 2.305 178.529 176.117 0.178 0.000 1.100 898 I CA 0.924 62.327 61.300 0.171 0.000 1.374 898 I CB -0.159 38.020 38.000 0.298 0.000 1.057 898 I HN 0.216 nan 8.210 nan 0.000 0.413 899 I N 0.382 121.057 120.570 0.175 0.000 2.315 899 I HA -0.266 3.682 4.170 -0.370 0.000 0.248 899 I C 2.671 178.878 176.117 0.151 0.000 1.117 899 I CA 1.721 63.112 61.300 0.152 0.000 1.404 899 I CB -0.369 37.667 38.000 0.059 0.000 1.071 899 I HN 0.315 nan 8.210 nan 0.000 0.419 900 S N -0.297 115.456 115.700 0.089 0.000 2.446 900 S HA 0.017 4.265 4.470 -0.370 0.000 0.225 900 S C 1.739 176.399 174.600 0.100 0.000 1.016 900 S CA 0.445 58.701 58.200 0.093 0.000 0.943 900 S CB -0.112 63.100 63.200 0.021 0.000 0.786 900 S HN 0.219 nan 8.310 nan 0.000 0.508 901 V N 0.869 120.835 119.914 0.086 0.000 2.690 901 V HA 0.105 4.002 4.120 -0.370 0.000 0.240 901 V C 2.700 178.849 176.094 0.093 0.000 1.078 901 V CA 0.734 63.078 62.300 0.075 0.000 1.102 901 V CB -0.285 31.572 31.823 0.056 0.000 0.800 901 V HN 0.349 nan 8.190 nan 0.000 0.479 902 Q N -0.069 119.799 119.800 0.112 0.000 2.134 902 Q HA 0.041 4.159 4.340 -0.370 0.000 0.195 902 Q C 2.368 178.450 176.000 0.138 0.000 0.958 902 Q CA 1.145 57.050 55.803 0.169 0.000 0.840 902 Q CB -0.425 28.393 28.738 0.134 0.000 0.918 902 Q HN 0.486 nan 8.270 nan 0.000 0.467 903 V N 2.150 122.108 119.914 0.074 0.000 2.469 903 V HA -0.179 3.718 4.120 -0.370 0.000 0.251 903 V C -0.795 175.224 176.094 -0.126 0.000 1.064 903 V CA 1.790 64.046 62.300 -0.073 0.000 1.066 903 V CB -1.683 30.139 31.823 -0.003 0.000 0.667 903 V HN 0.207 nan 8.190 nan 0.000 0.461 904 P HA -0.116 nan 4.420 nan 0.000 0.218 904 P C 1.570 178.782 177.300 -0.147 0.000 1.149 904 P CA 1.232 64.219 63.100 -0.189 0.000 0.817 904 P CB -0.037 31.616 31.700 -0.078 0.000 0.785 905 K N -0.702 119.654 120.400 -0.074 0.000 2.097 905 K HA -0.082 4.016 4.320 -0.370 0.000 0.206 905 K C 1.969 178.483 176.600 -0.144 0.000 1.049 905 K CA 1.149 57.385 56.287 -0.085 0.000 0.933 905 K CB -0.473 32.006 32.500 -0.035 0.000 0.717 905 K HN 0.191 nan 8.250 nan 0.000 0.442 906 I N 0.766 121.237 120.570 -0.165 0.000 2.277 906 I HA -0.227 3.720 4.170 -0.370 0.000 0.243 906 I C 2.030 178.061 176.117 -0.144 0.000 1.094 906 I CA 1.032 62.224 61.300 -0.180 0.000 1.393 906 I CB -0.197 37.665 38.000 -0.230 0.000 1.078 906 I HN 0.091 nan 8.210 nan 0.000 0.417 907 L N 0.544 121.660 121.223 -0.177 0.000 2.201 907 L HA -0.141 3.977 4.340 -0.370 0.000 0.212 907 L C 2.569 179.353 176.870 -0.143 0.000 1.105 907 L CA 1.401 56.143 54.840 -0.164 0.000 0.775 907 L CB -0.549 41.346 42.059 -0.274 0.000 0.913 907 L HN 0.355 nan 8.230 nan 0.000 0.440 908 S N -1.175 114.437 115.700 -0.147 0.000 2.528 908 S HA 0.163 4.411 4.470 -0.370 0.000 0.219 908 S C 1.555 176.105 174.600 -0.083 0.000 0.985 908 S CA 0.425 58.558 58.200 -0.111 0.000 0.914 908 S CB 0.600 63.736 63.200 -0.107 0.000 0.776 908 S HN 0.518 nan 8.310 nan 0.000 0.526 909 G N 1.571 110.318 108.800 -0.088 0.000 2.176 909 G HA2 -0.266 3.471 3.960 -0.370 0.000 0.232 909 G HA3 -0.266 3.471 3.960 -0.370 0.000 0.232 909 G C 0.788 175.635 174.900 -0.088 0.000 0.986 909 G CA 0.315 45.371 45.100 -0.073 0.000 0.643 909 G HN 0.530 nan 8.290 nan 0.000 0.522 910 K N -0.501 119.837 120.400 -0.104 0.000 2.217 910 K HA 0.262 4.360 4.320 -0.370 0.000 0.202 910 K C 0.729 177.229 176.600 -0.167 0.000 1.051 910 K CA 1.237 57.457 56.287 -0.112 0.000 0.952 910 K CB 0.398 32.841 32.500 -0.095 0.000 0.736 910 K HN 0.319 nan 8.250 nan 0.000 0.453 911 V N 2.221 122.002 119.914 -0.222 0.000 2.409 911 V HA 0.245 4.143 4.120 -0.370 0.000 0.291 911 V C -0.501 175.453 176.094 -0.235 0.000 1.020 911 V CA -0.821 61.274 62.300 -0.340 0.000 0.848 911 V CB 1.570 33.013 31.823 -0.633 0.000 0.990 911 V HN 0.090 nan 8.190 nan 0.000 0.430 912 K N 5.678 125.962 120.400 -0.194 0.000 2.443 912 K HA 0.609 4.707 4.320 -0.370 0.000 0.251 912 K C -2.842 173.682 176.600 -0.127 0.000 0.972 912 K CA -1.875 54.343 56.287 -0.116 0.000 0.833 912 K CB 3.069 35.533 32.500 -0.060 0.000 1.317 912 K HN 0.354 nan 8.250 nan 0.000 0.441 913 P HA 0.252 nan 4.420 nan 0.000 0.276 913 P C -0.642 176.490 177.300 -0.280 0.000 1.244 913 P CA -0.282 62.670 63.100 -0.247 0.000 0.801 913 P CB 0.755 32.207 31.700 -0.413 0.000 1.006 914 I N 2.123 122.526 120.570 -0.279 0.000 2.306 914 I HA 0.247 4.195 4.170 -0.370 0.000 0.288 914 I C 0.232 176.147 176.117 -0.336 0.000 1.036 914 I CA -0.702 60.469 61.300 -0.216 0.000 1.221 914 I CB 0.067 37.989 38.000 -0.131 0.000 1.385 914 I HN 0.275 nan 8.210 nan 0.000 0.472 915 Y N 4.426 124.668 120.300 -0.096 0.000 2.354 915 Y HA 0.237 4.564 4.550 -0.372 0.000 0.322 915 Y C 0.697 176.496 175.900 -0.169 0.000 1.253 915 Y CA -0.131 57.930 58.100 -0.065 0.000 1.272 915 Y CB 1.018 39.490 38.460 0.020 0.000 1.255 915 Y HN 0.407 nan 8.280 nan 0.000 0.500 916 F N -1.072 118.938 119.950 0.101 0.000 2.317 916 F HA 0.003 4.309 4.527 -0.369 0.000 0.290 916 F C 1.162 176.780 175.800 -0.304 0.000 1.075 916 F CA 0.716 58.623 58.000 -0.156 0.000 1.380 916 F CB 0.103 38.908 39.000 -0.325 0.000 1.093 916 F HN 0.466 nan 8.300 nan 0.000 0.524 917 H N 0.000 119.242 119.070 0.287 0.000 2.539 917 H HA 0.000 4.338 4.556 -0.364 0.000 0.296 917 H CA 0.000 56.144 56.048 0.160 0.000 1.023 917 H CB 0.000 29.822 29.762 0.099 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496