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 2nw4_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 0.000 177.347 177.300 0.078 0.000 1.155 671 P CA 0.000 63.141 63.100 0.069 0.000 0.800 671 P CB 0.000 31.755 31.700 0.092 0.000 0.726 672 I N 0.337 120.957 120.570 0.082 0.000 2.113 672 I HA -0.080 3.878 4.170 -0.355 0.000 0.238 672 I C 2.304 178.485 176.117 0.107 0.000 1.070 672 I CA 1.745 63.092 61.300 0.079 0.000 1.332 672 I CB -0.200 37.843 38.000 0.071 0.000 1.044 672 I HN 0.733 nan 8.210 nan 0.000 0.402 673 F N 1.561 121.502 119.950 -0.014 0.000 2.147 673 F HA -0.271 4.042 4.527 -0.356 0.000 0.301 673 F C 2.193 178.000 175.800 0.012 0.000 1.084 673 F CA 1.737 59.725 58.000 -0.020 0.000 1.268 673 F CB -0.195 38.769 39.000 -0.059 0.000 1.009 673 F HN -0.062 nan 8.300 nan 0.000 0.486 674 L N -0.456 120.831 121.223 0.106 0.000 2.179 674 L HA -0.184 3.943 4.340 -0.355 0.000 0.208 674 L C 2.225 179.084 176.870 -0.018 0.000 1.096 674 L CA 0.707 55.564 54.840 0.029 0.000 0.779 674 L CB -0.927 41.195 42.059 0.104 0.000 0.922 674 L HN 0.156 nan 8.230 nan 0.000 0.443 675 N N 0.481 119.181 118.700 0.001 0.000 2.018 675 N HA -0.225 4.303 4.740 -0.355 0.000 0.196 675 N C 1.884 177.376 175.510 -0.029 0.000 1.043 675 N CA 1.722 54.772 53.050 -0.001 0.000 0.856 675 N CB -0.761 37.731 38.487 0.009 0.000 1.042 675 N HN 0.229 nan 8.380 nan 0.000 0.423 676 V N 2.148 122.019 119.914 -0.072 0.000 2.255 676 V HA -0.185 3.722 4.120 -0.355 0.000 0.247 676 V C 2.308 178.339 176.094 -0.104 0.000 1.051 676 V CA 1.375 63.618 62.300 -0.096 0.000 1.018 676 V CB -0.587 31.153 31.823 -0.139 0.000 0.641 676 V HN 0.245 nan 8.190 nan 0.000 0.445 677 L N 0.586 121.696 121.223 -0.188 0.000 2.021 677 L HA -0.240 3.887 4.340 -0.355 0.000 0.215 677 L C 2.880 179.773 176.870 0.037 0.000 1.074 677 L CA 2.706 57.490 54.840 -0.094 0.000 0.760 677 L CB -0.937 41.036 42.059 -0.144 0.000 0.889 677 L HN 0.609 nan 8.230 nan 0.000 0.433 678 E N 0.255 120.469 120.200 0.022 0.000 2.152 678 E HA -0.142 3.995 4.350 -0.355 0.000 0.192 678 E C 2.127 178.762 176.600 0.059 0.000 0.983 678 E CA 1.071 57.504 56.400 0.056 0.000 0.818 678 E CB -0.223 29.507 29.700 0.050 0.000 0.758 678 E HN 0.464 nan 8.360 nan 0.000 0.467 679 A N 2.221 125.063 122.820 0.036 0.000 2.067 679 A HA -0.058 4.049 4.320 -0.355 0.000 0.219 679 A C 2.277 179.896 177.584 0.059 0.000 1.158 679 A CA 1.140 53.199 52.037 0.037 0.000 0.661 679 A CB -0.732 18.277 19.000 0.015 0.000 0.801 679 A HN 0.487 nan 8.150 nan 0.000 0.452 680 I N -4.054 116.568 120.570 0.087 0.000 4.035 680 I HA 0.260 4.217 4.170 -0.355 0.000 0.321 680 I C 0.527 176.807 176.117 0.271 0.000 1.289 680 I CA -0.165 61.227 61.300 0.153 0.000 1.236 680 I CB -0.168 37.894 38.000 0.104 0.000 1.076 680 I HN 0.021 nan 8.210 nan 0.000 0.418 681 E N 4.305 124.637 120.200 0.220 0.000 2.729 681 E HA 0.094 4.231 4.350 -0.355 0.000 0.246 681 E C -1.923 174.729 176.600 0.086 0.000 0.984 681 E CA -1.028 55.458 56.400 0.145 0.000 0.951 681 E CB 0.009 29.772 29.700 0.104 0.000 0.914 681 E HN 0.286 nan 8.360 nan 0.000 0.509 682 P HA 0.057 nan 4.420 nan 0.000 0.275 682 P C -0.095 177.180 177.300 -0.042 0.000 1.262 682 P CA 0.261 63.355 63.100 -0.011 0.000 0.834 682 P CB 0.459 32.097 31.700 -0.104 0.000 1.098 683 G N -1.656 107.078 108.800 -0.109 0.000 2.938 683 G HA2 0.430 4.177 3.960 -0.355 0.000 0.258 683 G HA3 0.430 4.177 3.960 -0.355 0.000 0.258 683 G C -0.962 173.866 174.900 -0.118 0.000 1.356 683 G CA -0.619 44.433 45.100 -0.079 0.000 1.052 683 G HN 0.364 nan 8.290 nan 0.000 0.550 684 V N 0.908 120.784 119.914 -0.064 0.000 2.403 684 V HA 0.169 4.076 4.120 -0.355 0.000 0.265 684 V C 0.103 176.152 176.094 -0.075 0.000 1.034 684 V CA -0.108 62.167 62.300 -0.041 0.000 1.036 684 V CB 0.469 32.294 31.823 0.004 0.000 1.032 684 V HN 0.335 nan 8.190 nan 0.000 0.478 685 V N 5.511 125.363 119.914 -0.104 0.000 2.407 685 V HA 0.277 4.184 4.120 -0.355 0.000 0.278 685 V C 0.346 176.425 176.094 -0.026 0.000 1.037 685 V CA -0.468 61.781 62.300 -0.085 0.000 0.900 685 V CB 1.297 33.049 31.823 -0.119 0.000 0.983 685 V HN 0.927 nan 8.190 nan 0.000 0.459 686 C N 3.553 122.853 119.300 -0.001 0.000 2.370 686 C HA 0.597 4.844 4.460 -0.355 0.000 0.354 686 C C 1.691 176.684 174.990 0.005 0.000 1.218 686 C CA 0.036 59.050 59.018 -0.006 0.000 2.154 686 C CB 1.175 28.917 27.740 0.003 0.000 2.391 686 C HN 1.018 nan 8.230 nan 0.000 0.540 687 A N 1.302 124.119 122.820 -0.005 0.000 2.072 687 A HA 0.414 4.521 4.320 -0.355 0.000 0.216 687 A C 1.583 179.182 177.584 0.025 0.000 1.156 687 A CA 1.025 53.060 52.037 -0.004 0.000 0.701 687 A CB -0.859 18.119 19.000 -0.036 0.000 0.816 687 A HN 2.144 nan 8.150 nan 0.000 0.458 688 G N -0.290 108.533 108.800 0.038 0.000 2.298 688 G HA2 -0.269 3.478 3.960 -0.355 0.000 0.287 688 G HA3 -0.269 3.478 3.960 -0.355 0.000 0.287 688 G C -0.051 174.890 174.900 0.069 0.000 1.075 688 G CA 0.464 45.587 45.100 0.038 0.000 0.960 688 G HN 0.965 nan 8.290 nan 0.000 0.502 689 H N -0.013 119.043 119.070 -0.023 0.000 2.482 689 H HA 0.443 4.787 4.556 -0.354 0.000 0.344 689 H C -0.598 174.722 175.328 -0.013 0.000 1.151 689 H CA -0.288 55.748 56.048 -0.021 0.000 1.300 689 H CB 1.571 31.325 29.762 -0.013 0.000 1.494 689 H HN 0.130 nan 8.280 nan 0.000 0.542 690 D N 3.463 123.487 120.400 -0.626 0.000 2.639 690 D HA 0.018 4.445 4.640 -0.355 0.000 0.233 690 D C 0.508 176.475 176.300 -0.554 0.000 1.161 690 D CA -0.334 53.406 54.000 -0.434 0.000 1.003 690 D CB -0.421 40.224 40.800 -0.258 0.000 1.034 690 D HN 0.486 nan 8.370 nan 0.000 0.514 691 N N 1.608 120.068 118.700 -0.401 0.000 2.247 691 N HA -0.268 4.259 4.740 -0.355 0.000 0.189 691 N C 1.679 177.133 175.510 -0.094 0.000 1.009 691 N CA 1.316 54.266 53.050 -0.166 0.000 0.872 691 N CB -0.387 38.100 38.487 -0.000 0.000 0.980 691 N HN 0.673 nan 8.380 nan 0.000 0.436 692 N N 1.065 119.705 118.700 -0.099 0.000 2.013 692 N HA -0.176 4.351 4.740 -0.355 0.000 0.195 692 N C 1.262 176.744 175.510 -0.047 0.000 1.051 692 N CA 1.228 54.245 53.050 -0.056 0.000 0.851 692 N CB -0.688 37.768 38.487 -0.052 0.000 1.044 692 N HN 0.200 nan 8.380 nan 0.000 0.422 693 Q N 1.071 120.830 119.800 -0.067 0.000 2.469 693 Q HA 0.239 4.366 4.340 -0.355 0.000 0.279 693 Q C -1.889 174.106 176.000 -0.008 0.000 1.097 693 Q CA -1.195 54.585 55.803 -0.037 0.000 0.951 693 Q CB 0.585 29.294 28.738 -0.048 0.000 1.297 693 Q HN 0.395 nan 8.270 nan 0.000 0.465 694 P HA -0.070 nan 4.420 nan 0.000 0.276 694 P C -0.937 176.418 177.300 0.092 0.000 1.264 694 P CA 0.258 63.397 63.100 0.064 0.000 0.815 694 P CB 0.414 32.153 31.700 0.065 0.000 1.121 695 D N -0.785 119.694 120.400 0.131 0.000 2.514 695 D HA 0.169 4.596 4.640 -0.355 0.000 0.267 695 D C -0.144 176.189 176.300 0.055 0.000 1.165 695 D CA 0.051 54.113 54.000 0.103 0.000 0.958 695 D CB -0.402 40.467 40.800 0.115 0.000 0.992 695 D HN 0.183 nan 8.370 nan 0.000 0.506 696 S N 0.052 115.794 115.700 0.069 0.000 2.632 696 S HA 0.203 4.460 4.470 -0.355 0.000 0.271 696 S C 1.283 175.939 174.600 0.094 0.000 1.260 696 S CA -0.771 57.481 58.200 0.087 0.000 1.010 696 S CB 1.020 64.272 63.200 0.087 0.000 0.965 696 S HN 0.268 nan 8.310 nan 0.000 0.534 697 F N 2.317 122.260 119.950 -0.013 0.000 2.069 697 F HA -0.042 4.271 4.527 -0.356 0.000 0.298 697 F C 2.387 178.199 175.800 0.020 0.000 1.113 697 F CA 2.027 60.024 58.000 -0.004 0.000 1.214 697 F CB -1.185 37.822 39.000 0.012 0.000 0.978 697 F HN 0.744 nan 8.300 nan 0.000 0.474 698 A N 0.920 123.652 122.820 -0.147 0.000 1.892 698 A HA -0.134 3.973 4.320 -0.355 0.000 0.218 698 A C 2.490 179.965 177.584 -0.182 0.000 1.188 698 A CA 2.392 54.267 52.037 -0.270 0.000 0.631 698 A CB -1.758 17.219 19.000 -0.037 0.000 0.822 698 A HN 0.676 nan 8.150 nan 0.000 0.447 699 A N -0.216 122.569 122.820 -0.058 0.000 1.917 699 A HA -0.137 3.970 4.320 -0.355 0.000 0.219 699 A C 2.203 179.788 177.584 0.000 0.000 1.182 699 A CA 1.747 53.792 52.037 0.014 0.000 0.633 699 A CB -0.683 18.366 19.000 0.083 0.000 0.819 699 A HN 0.516 nan 8.150 nan 0.000 0.448 700 L N -1.328 119.844 121.223 -0.086 0.000 1.961 700 L HA -0.183 3.944 4.340 -0.355 0.000 0.210 700 L C 2.624 179.378 176.870 -0.193 0.000 1.072 700 L CA 1.413 56.162 54.840 -0.152 0.000 0.749 700 L CB -0.851 41.129 42.059 -0.131 0.000 0.889 700 L HN 0.318 nan 8.230 nan 0.000 0.432 701 L N -0.489 120.566 121.223 -0.280 0.000 2.042 701 L HA -0.192 3.936 4.340 -0.355 0.000 0.210 701 L C 2.716 179.435 176.870 -0.253 0.000 1.076 701 L CA 1.232 55.901 54.840 -0.285 0.000 0.749 701 L CB -0.567 41.270 42.059 -0.370 0.000 0.893 701 L HN 0.153 nan 8.230 nan 0.000 0.432 702 S N -1.106 114.468 115.700 -0.210 0.000 2.419 702 S HA -0.179 4.078 4.470 -0.355 0.000 0.235 702 S C 2.163 176.686 174.600 -0.128 0.000 1.019 702 S CA 1.493 59.606 58.200 -0.146 0.000 0.982 702 S CB -0.162 62.991 63.200 -0.079 0.000 0.789 702 S HN 0.417 nan 8.310 nan 0.000 0.490 703 S N 1.123 116.755 115.700 -0.113 0.000 2.387 703 S HA 0.205 4.462 4.470 -0.355 0.000 0.221 703 S C 1.781 176.272 174.600 -0.181 0.000 1.041 703 S CA 0.298 58.444 58.200 -0.089 0.000 0.959 703 S CB -0.305 62.884 63.200 -0.019 0.000 0.843 703 S HN 0.331 nan 8.310 nan 0.000 0.488 704 L N 2.130 123.191 121.223 -0.271 0.000 2.013 704 L HA -0.246 3.881 4.340 -0.355 0.000 0.212 704 L C 2.083 178.778 176.870 -0.292 0.000 1.073 704 L CA 1.498 56.110 54.840 -0.380 0.000 0.753 704 L CB -0.831 40.951 42.059 -0.462 0.000 0.890 704 L HN 0.433 nan 8.230 nan 0.000 0.432 705 N N -0.664 117.863 118.700 -0.289 0.000 2.104 705 N HA -0.269 4.258 4.740 -0.355 0.000 0.190 705 N C 1.747 177.159 175.510 -0.165 0.000 1.024 705 N CA 1.177 54.041 53.050 -0.310 0.000 0.853 705 N CB -0.078 38.075 38.487 -0.556 0.000 1.008 705 N HN 0.266 nan 8.380 nan 0.000 0.424 706 E N 1.128 121.249 120.200 -0.133 0.000 2.153 706 E HA -0.123 4.014 4.350 -0.355 0.000 0.194 706 E C 1.734 178.320 176.600 -0.024 0.000 0.988 706 E CA 0.604 56.969 56.400 -0.058 0.000 0.811 706 E CB -0.130 29.544 29.700 -0.043 0.000 0.746 706 E HN 0.196 nan 8.360 nan 0.000 0.466 707 L N -0.179 121.006 121.223 -0.064 0.000 2.109 707 L HA 0.165 4.293 4.340 -0.355 0.000 0.207 707 L C 2.080 178.959 176.870 0.016 0.000 1.086 707 L CA 2.082 56.898 54.840 -0.040 0.000 0.760 707 L CB -1.123 40.865 42.059 -0.119 0.000 0.910 707 L HN 0.240 nan 8.230 nan 0.000 0.437 708 G N -0.795 107.999 108.800 -0.009 0.000 2.514 708 G HA2 -0.400 3.347 3.960 -0.355 0.000 0.217 708 G HA3 -0.400 3.347 3.960 -0.355 0.000 0.217 708 G C 1.443 176.602 174.900 0.430 0.000 1.198 708 G CA 1.014 46.184 45.100 0.117 0.000 0.780 708 G HN 0.457 nan 8.290 nan 0.000 0.565 709 E N 0.566 120.923 120.200 0.262 0.000 2.048 709 E HA -0.199 3.938 4.350 -0.355 0.000 0.202 709 E C 2.641 179.328 176.600 0.144 0.000 1.021 709 E CA 1.682 58.180 56.400 0.163 0.000 0.825 709 E CB -0.249 29.491 29.700 0.067 0.000 0.756 709 E HN 0.485 nan 8.360 nan 0.000 0.454 710 R N -0.388 120.188 120.500 0.128 0.000 2.083 710 R HA -0.132 3.995 4.340 -0.355 0.000 0.237 710 R C 2.590 179.036 176.300 0.243 0.000 1.137 710 R CA 1.526 57.712 56.100 0.142 0.000 0.951 710 R CB -0.372 30.005 30.300 0.128 0.000 0.851 710 R HN 0.273 nan 8.270 nan 0.000 0.434 711 Q N 0.720 120.668 119.800 0.248 0.000 2.170 711 Q HA -0.147 3.980 4.340 -0.355 0.000 0.203 711 Q C 2.174 178.373 176.000 0.332 0.000 0.976 711 Q CA 1.030 56.997 55.803 0.273 0.000 0.858 711 Q CB -0.311 28.526 28.738 0.165 0.000 0.907 711 Q HN 0.211 nan 8.270 nan 0.000 0.433 712 L N 0.055 121.521 121.223 0.406 0.000 1.989 712 L HA -0.156 3.971 4.340 -0.355 0.000 0.211 712 L C 2.203 179.127 176.870 0.089 0.000 1.071 712 L CA 1.630 56.630 54.840 0.267 0.000 0.749 712 L CB -1.072 40.923 42.059 -0.107 0.000 0.890 712 L HN -0.042 nan 8.230 nan 0.000 0.431 713 V N 0.251 120.179 119.914 0.023 0.000 2.282 713 V HA -0.358 3.549 4.120 -0.355 0.000 0.249 713 V C 2.670 178.721 176.094 -0.072 0.000 1.057 713 V CA 2.189 64.441 62.300 -0.080 0.000 1.032 713 V CB -1.011 30.706 31.823 -0.177 0.000 0.645 713 V HN 0.607 nan 8.190 nan 0.000 0.447 714 H N -0.674 118.434 119.070 0.064 0.000 2.353 714 H HA -0.098 4.245 4.556 -0.354 0.000 0.300 714 H C 2.402 177.799 175.328 0.114 0.000 1.090 714 H CA 1.882 57.974 56.048 0.074 0.000 1.327 714 H CB -0.357 29.437 29.762 0.054 0.000 1.383 714 H HN 0.331 nan 8.280 nan 0.000 0.508 715 V N 0.890 120.945 119.914 0.235 0.000 2.392 715 V HA -0.206 3.701 4.120 -0.355 0.000 0.249 715 V C 2.786 179.016 176.094 0.228 0.000 1.059 715 V CA 1.220 63.666 62.300 0.244 0.000 1.051 715 V CB -0.610 31.349 31.823 0.227 0.000 0.658 715 V HN 0.170 nan 8.190 nan 0.000 0.455 716 V N -0.052 119.922 119.914 0.100 0.000 2.261 716 V HA -0.266 3.641 4.120 -0.355 0.000 0.246 716 V C 2.354 178.438 176.094 -0.018 0.000 1.047 716 V CA 2.080 64.382 62.300 0.004 0.000 1.015 716 V CB -0.759 31.044 31.823 -0.035 0.000 0.642 716 V HN 0.532 nan 8.190 nan 0.000 0.446 717 K N -1.141 119.277 120.400 0.029 0.000 2.280 717 K HA -0.222 3.885 4.320 -0.355 0.000 0.202 717 K C 1.901 178.535 176.600 0.056 0.000 1.047 717 K CA 1.773 58.075 56.287 0.024 0.000 0.942 717 K CB -0.243 32.283 32.500 0.043 0.000 0.739 717 K HN 0.681 nan 8.250 nan 0.000 0.457 718 W N 1.445 122.696 121.300 -0.080 0.000 2.444 718 W HA -0.037 4.411 4.660 -0.354 0.000 0.308 718 W C 2.191 178.590 176.519 -0.201 0.000 1.183 718 W CA 1.478 58.768 57.345 -0.092 0.000 1.340 718 W CB -0.382 29.049 29.460 -0.047 0.000 1.138 718 W HN -0.006 nan 8.180 nan 0.000 0.510 719 A N 1.184 123.801 122.820 -0.339 0.000 1.877 719 A HA -0.199 3.908 4.320 -0.355 0.000 0.216 719 A C 2.042 178.877 177.584 -1.248 0.000 1.186 719 A CA 1.960 53.438 52.037 -0.932 0.000 0.620 719 A CB -0.774 17.838 19.000 -0.646 0.000 0.822 719 A HN 0.268 nan 8.150 nan 0.000 0.443 720 K N -0.249 119.689 120.400 -0.771 0.000 2.057 720 K HA -0.078 4.030 4.320 -0.355 0.000 0.207 720 K C 1.759 178.221 176.600 -0.229 0.000 1.049 720 K CA 1.281 57.292 56.287 -0.460 0.000 0.931 720 K CB -0.457 31.952 32.500 -0.152 0.000 0.714 720 K HN 0.435 nan 8.250 nan 0.000 0.440 721 A N 1.569 124.243 122.820 -0.243 0.000 2.359 721 A HA 0.106 4.213 4.320 -0.355 0.000 0.240 721 A C 0.703 178.168 177.584 -0.198 0.000 1.306 721 A CA -0.104 51.844 52.037 -0.148 0.000 0.898 721 A CB -0.187 18.753 19.000 -0.100 0.000 0.956 721 A HN 0.090 nan 8.150 nan 0.000 0.497 722 L N 0.442 121.494 121.223 -0.284 0.000 2.418 722 L HA 0.313 4.440 4.340 -0.355 0.000 0.265 722 L C -2.399 174.498 176.870 0.045 0.000 1.143 722 L CA -1.709 52.987 54.840 -0.240 0.000 0.809 722 L CB 1.243 43.064 42.059 -0.397 0.000 1.124 722 L HN 0.047 nan 8.230 nan 0.000 0.456 723 P HA 0.096 nan 4.420 nan 0.000 0.263 723 P C 0.451 177.924 177.300 0.287 0.000 1.195 723 P CA 0.504 63.714 63.100 0.182 0.000 0.762 723 P CB 0.504 32.320 31.700 0.194 0.000 0.799 724 G N 3.059 111.974 108.800 0.191 0.000 2.200 724 G HA2 -0.364 3.383 3.960 -0.355 0.000 0.267 724 G HA3 -0.364 3.383 3.960 -0.355 0.000 0.267 724 G C 0.762 175.773 174.900 0.185 0.000 0.993 724 G CA 0.332 45.529 45.100 0.161 0.000 0.701 724 G HN 0.523 nan 8.290 nan 0.000 0.524 725 F N 1.114 121.129 119.950 0.109 0.000 2.216 725 F HA 0.042 4.356 4.527 -0.355 0.000 0.300 725 F C 2.368 178.205 175.800 0.061 0.000 1.085 725 F CA 1.669 59.740 58.000 0.118 0.000 1.326 725 F CB 0.079 39.104 39.000 0.041 0.000 1.027 725 F HN 0.132 nan 8.300 nan 0.000 0.497 726 R N 0.781 121.292 120.500 0.019 0.000 2.339 726 R HA -0.037 4.090 4.340 -0.355 0.000 0.199 726 R C 1.254 177.442 176.300 -0.187 0.000 1.018 726 R CA 0.720 56.767 56.100 -0.087 0.000 1.036 726 R CB -1.651 28.653 30.300 0.007 0.000 0.899 726 R HN 0.543 nan 8.270 nan 0.000 0.473 727 N N -0.006 118.586 118.700 -0.181 0.000 2.457 727 N HA 0.008 4.536 4.740 -0.355 0.000 0.180 727 N C 0.276 175.554 175.510 -0.386 0.000 1.050 727 N CA -0.012 52.889 53.050 -0.249 0.000 0.906 727 N CB 0.195 38.635 38.487 -0.080 0.000 0.968 727 N HN 0.039 nan 8.380 nan 0.000 0.445 728 L N 0.973 122.012 121.223 -0.305 0.000 2.464 728 L HA 0.052 4.179 4.340 -0.355 0.000 0.264 728 L C 0.730 177.469 176.870 -0.217 0.000 1.199 728 L CA -0.222 54.490 54.840 -0.212 0.000 0.818 728 L CB 0.227 42.111 42.059 -0.292 0.000 1.102 728 L HN 0.266 nan 8.230 nan 0.000 0.473 729 H N -0.170 118.809 119.070 -0.152 0.000 2.790 729 H HA 0.047 4.390 4.556 -0.355 0.000 0.358 729 H C 0.793 176.064 175.328 -0.096 0.000 1.103 729 H CA -0.161 55.817 56.048 -0.117 0.000 1.426 729 H CB 1.101 30.851 29.762 -0.021 0.000 1.424 729 H HN 0.342 nan 8.280 nan 0.000 0.599 730 V N 2.716 122.205 119.914 -0.710 0.000 2.278 730 V HA -0.302 3.605 4.120 -0.355 0.000 0.251 730 V C 1.353 177.336 176.094 -0.185 0.000 1.062 730 V CA 2.350 64.406 62.300 -0.406 0.000 1.038 730 V CB -0.356 31.217 31.823 -0.418 0.000 0.646 730 V HN 0.836 nan 8.190 nan 0.000 0.447 731 D N -0.454 119.902 120.400 -0.073 0.000 2.338 731 D HA -0.018 4.409 4.640 -0.355 0.000 0.239 731 D C 1.116 177.520 176.300 0.172 0.000 1.095 731 D CA 0.506 54.601 54.000 0.159 0.000 0.888 731 D CB 0.101 41.072 40.800 0.285 0.000 0.899 731 D HN 0.516 nan 8.370 nan 0.000 0.525 732 D N -0.603 119.881 120.400 0.141 0.000 2.469 732 D HA 0.021 4.448 4.640 -0.355 0.000 0.240 732 D C 1.896 178.238 176.300 0.071 0.000 1.087 732 D CA 0.127 54.194 54.000 0.112 0.000 0.876 732 D CB 0.319 41.206 40.800 0.144 0.000 1.160 732 D HN 0.165 nan 8.370 nan 0.000 0.497 733 Q N 0.611 120.424 119.800 0.021 0.000 2.020 733 Q HA -0.107 4.020 4.340 -0.355 0.000 0.202 733 Q C 2.206 178.323 176.000 0.195 0.000 0.982 733 Q CA 1.160 57.030 55.803 0.111 0.000 0.838 733 Q CB -0.044 28.762 28.738 0.112 0.000 0.899 733 Q HN 0.233 nan 8.270 nan 0.000 0.423 734 M N 0.489 120.132 119.600 0.071 0.000 2.086 734 M HA -0.173 4.094 4.480 -0.355 0.000 0.261 734 M C 2.125 178.370 176.300 -0.093 0.000 1.067 734 M CA 1.849 57.144 55.300 -0.008 0.000 1.116 734 M CB -0.212 32.361 32.600 -0.045 0.000 1.348 734 M HN 0.238 nan 8.290 nan 0.000 0.407 735 A N 0.072 122.824 122.820 -0.113 0.000 1.858 735 A HA -0.136 3.971 4.320 -0.355 0.000 0.216 735 A C 2.082 179.526 177.584 -0.234 0.000 1.190 735 A CA 2.005 53.846 52.037 -0.327 0.000 0.617 735 A CB -1.306 17.643 19.000 -0.084 0.000 0.827 735 A HN 0.422 nan 8.150 nan 0.000 0.443 736 V N 0.222 120.179 119.914 0.071 0.000 2.317 736 V HA -0.327 3.581 4.120 -0.355 0.000 0.251 736 V C 2.424 178.592 176.094 0.124 0.000 1.065 736 V CA 2.322 64.732 62.300 0.183 0.000 1.049 736 V CB -0.665 31.299 31.823 0.233 0.000 0.651 736 V HN 0.578 nan 8.190 nan 0.000 0.450 737 I N -0.822 119.792 120.570 0.072 0.000 2.286 737 I HA -0.246 3.712 4.170 -0.355 0.000 0.245 737 I C 2.602 178.745 176.117 0.043 0.000 1.104 737 I CA 1.406 62.740 61.300 0.058 0.000 1.397 737 I CB -0.334 37.679 38.000 0.021 0.000 1.072 737 I HN 0.347 nan 8.210 nan 0.000 0.417 738 Q N -0.312 119.419 119.800 -0.114 0.000 2.123 738 Q HA -0.182 3.946 4.340 -0.355 0.000 0.199 738 Q C 2.131 178.156 176.000 0.042 0.000 0.966 738 Q CA 1.450 57.140 55.803 -0.188 0.000 0.845 738 Q CB -0.146 28.376 28.738 -0.360 0.000 0.907 738 Q HN 0.456 nan 8.270 nan 0.000 0.439 739 Y N 0.431 120.807 120.300 0.127 0.000 2.242 739 Y HA -0.092 4.244 4.550 -0.355 0.000 0.291 739 Y C 2.156 178.199 175.900 0.239 0.000 1.137 739 Y CA 0.916 59.102 58.100 0.143 0.000 1.181 739 Y CB -0.099 38.395 38.460 0.056 0.000 0.989 739 Y HN -0.019 nan 8.280 nan 0.000 0.527 740 S N 0.167 116.076 115.700 0.349 0.000 2.634 740 S HA -0.045 4.212 4.470 -0.355 0.000 0.221 740 S C 1.452 176.238 174.600 0.310 0.000 0.952 740 S CA -0.048 58.317 58.200 0.275 0.000 0.930 740 S CB -0.526 62.775 63.200 0.169 0.000 0.780 740 S HN 0.682 nan 8.310 nan 0.000 0.498 741 W N 1.371 122.739 121.300 0.113 0.000 2.453 741 W HA 0.056 4.505 4.660 -0.352 0.000 0.289 741 W C 1.378 177.938 176.519 0.069 0.000 1.215 741 W CA 0.437 57.829 57.345 0.079 0.000 1.297 741 W CB -1.120 28.382 29.460 0.069 0.000 1.113 741 W HN 0.332 nan 8.180 nan 0.000 0.551 742 M N 2.704 122.086 119.600 -0.363 0.000 2.065 742 M HA 0.032 4.300 4.480 -0.355 0.000 0.259 742 M C 2.508 178.671 176.300 -0.229 0.000 1.071 742 M CA 3.130 58.117 55.300 -0.521 0.000 1.109 742 M CB -1.441 30.847 32.600 -0.520 0.000 1.313 742 M HN 0.069 nan 8.290 nan 0.000 0.408 743 G N 0.037 108.781 108.800 -0.093 0.000 2.513 743 G HA2 -0.239 3.508 3.960 -0.355 0.000 0.219 743 G HA3 -0.239 3.508 3.960 -0.355 0.000 0.219 743 G C 1.552 176.472 174.900 0.034 0.000 1.160 743 G CA 1.473 46.562 45.100 -0.018 0.000 0.767 743 G HN 0.512 nan 8.290 nan 0.000 0.571 744 L N -0.330 120.912 121.223 0.032 0.000 1.994 744 L HA -0.080 4.047 4.340 -0.355 0.000 0.208 744 L C 3.165 180.060 176.870 0.042 0.000 1.071 744 L CA 1.267 56.130 54.840 0.038 0.000 0.745 744 L CB -0.352 41.718 42.059 0.019 0.000 0.892 744 L HN 0.216 nan 8.230 nan 0.000 0.431 745 M N -0.998 118.583 119.600 -0.032 0.000 2.149 745 M HA -0.216 4.051 4.480 -0.355 0.000 0.261 745 M C 2.304 178.601 176.300 -0.005 0.000 1.064 745 M CA 1.467 56.731 55.300 -0.060 0.000 1.102 745 M CB -0.373 32.100 32.600 -0.212 0.000 1.369 745 M HN 0.132 nan 8.290 nan 0.000 0.408 746 V N -0.158 119.759 119.914 0.005 0.000 2.307 746 V HA -0.266 3.641 4.120 -0.355 0.000 0.245 746 V C 2.070 178.273 176.094 0.182 0.000 1.045 746 V CA 1.799 64.131 62.300 0.053 0.000 1.024 746 V CB -0.711 31.137 31.823 0.040 0.000 0.651 746 V HN 0.311 nan 8.190 nan 0.000 0.449 747 F N 1.424 121.429 119.950 0.091 0.000 2.011 747 F HA -0.248 4.065 4.527 -0.357 0.000 0.296 747 F C 2.371 178.367 175.800 0.327 0.000 1.144 747 F CA 1.849 59.994 58.000 0.243 0.000 1.185 747 F CB -0.995 38.117 39.000 0.187 0.000 0.961 747 F HN 0.085 nan 8.300 nan 0.000 0.485 748 A N 0.693 123.708 122.820 0.324 0.000 1.892 748 A HA -0.290 3.817 4.320 -0.355 0.000 0.218 748 A C 2.354 179.970 177.584 0.054 0.000 1.188 748 A CA 2.150 54.330 52.037 0.238 0.000 0.631 748 A CB -1.078 18.019 19.000 0.162 0.000 0.822 748 A HN 0.580 nan 8.150 nan 0.000 0.447 749 M N 0.156 119.773 119.600 0.027 0.000 2.106 749 M HA -0.168 4.099 4.480 -0.355 0.000 0.259 749 M C 2.065 178.302 176.300 -0.104 0.000 1.068 749 M CA 2.252 57.513 55.300 -0.066 0.000 1.100 749 M CB -1.594 30.937 32.600 -0.115 0.000 1.351 749 M HN 0.407 nan 8.290 nan 0.000 0.404 750 G N -0.450 108.342 108.800 -0.013 0.000 2.440 750 G HA2 -0.296 3.452 3.960 -0.355 0.000 0.218 750 G HA3 -0.296 3.452 3.960 -0.355 0.000 0.218 750 G C 1.459 176.341 174.900 -0.030 0.000 1.154 750 G CA 0.751 45.892 45.100 0.069 0.000 0.767 750 G HN 0.723 nan 8.290 nan 0.000 0.552 751 W N 1.468 122.423 121.300 -0.575 0.000 2.381 751 W HA -0.010 4.435 4.660 -0.359 0.000 0.301 751 W C 2.553 178.719 176.519 -0.588 0.000 1.205 751 W CA 1.002 57.711 57.345 -1.059 0.000 1.285 751 W CB -0.073 28.282 29.460 -1.842 0.000 1.133 751 W HN 0.166 nan 8.180 nan 0.000 0.521 752 R N 0.241 120.528 120.500 -0.354 0.000 2.073 752 R HA -0.145 3.982 4.340 -0.355 0.000 0.234 752 R C 2.511 178.537 176.300 -0.457 0.000 1.134 752 R CA 2.028 57.906 56.100 -0.370 0.000 0.952 752 R CB -0.803 29.443 30.300 -0.089 0.000 0.850 752 R HN 0.040 nan 8.270 nan 0.000 0.433 753 S N 0.887 116.415 115.700 -0.286 0.000 2.359 753 S HA -0.206 4.051 4.470 -0.355 0.000 0.223 753 S C 1.524 175.938 174.600 -0.311 0.000 1.039 753 S CA 1.627 59.682 58.200 -0.241 0.000 1.042 753 S CB -0.461 62.633 63.200 -0.175 0.000 0.915 753 S HN 0.304 nan 8.310 nan 0.000 0.439 754 F N 2.913 122.572 119.950 -0.486 0.000 2.025 754 F HA -0.238 4.077 4.527 -0.353 0.000 0.297 754 F C 2.795 178.214 175.800 -0.636 0.000 1.132 754 F CA 2.325 60.002 58.000 -0.539 0.000 1.191 754 F CB -1.489 37.133 39.000 -0.629 0.000 0.963 754 F HN 0.330 nan 8.300 nan 0.000 0.481 755 T N -1.273 112.506 114.554 -1.293 0.000 2.759 755 T HA -0.181 3.956 4.350 -0.355 0.000 0.269 755 T C 1.640 175.847 174.700 -0.822 0.000 1.042 755 T CA 1.738 63.094 62.100 -1.240 0.000 1.140 755 T CB -1.103 67.124 68.868 -1.069 0.000 0.864 755 T HN 0.527 nan 8.240 nan 0.000 0.455 756 N N 1.122 119.380 118.700 -0.736 0.000 2.191 756 N HA 0.062 4.589 4.740 -0.355 0.000 0.193 756 N C 1.817 177.039 175.510 -0.479 0.000 1.053 756 N CA 1.029 53.684 53.050 -0.658 0.000 0.943 756 N CB -0.178 37.687 38.487 -1.037 0.000 1.119 756 N HN 0.290 nan 8.380 nan 0.000 0.487 757 V N -0.297 119.386 119.914 -0.386 0.000 3.546 757 V HA -0.024 3.883 4.120 -0.355 0.000 0.272 757 V C 0.360 176.320 176.094 -0.223 0.000 1.228 757 V CA 0.639 62.805 62.300 -0.223 0.000 1.184 757 V CB -1.790 29.970 31.823 -0.105 0.000 0.886 757 V HN 0.604 nan 8.190 nan 0.000 0.508 758 N N 0.782 119.289 118.700 -0.322 0.000 2.696 758 N HA -0.285 4.242 4.740 -0.355 0.000 0.256 758 N C 0.437 175.850 175.510 -0.161 0.000 1.031 758 N CA 0.481 53.355 53.050 -0.294 0.000 0.730 758 N CB -1.018 37.323 38.487 -0.243 0.000 0.894 758 N HN 0.776 nan 8.380 nan 0.000 0.544 759 S N -1.881 113.734 115.700 -0.141 0.000 3.402 759 S HA -0.286 3.971 4.470 -0.355 0.000 0.329 759 S C 1.192 175.720 174.600 -0.121 0.000 1.194 759 S CA 1.401 59.528 58.200 -0.122 0.000 0.951 759 S CB -0.808 62.307 63.200 -0.141 0.000 0.975 759 S HN 0.803 nan 8.310 nan 0.000 0.574 760 R N -0.188 120.250 120.500 -0.103 0.000 2.100 760 R HA 0.234 4.361 4.340 -0.355 0.000 0.220 760 R C 0.741 177.009 176.300 -0.054 0.000 1.091 760 R CA 1.064 57.122 56.100 -0.071 0.000 0.986 760 R CB 0.103 30.367 30.300 -0.060 0.000 0.888 760 R HN 0.540 nan 8.270 nan 0.000 0.444 761 M N -0.103 119.465 119.600 -0.052 0.000 2.704 761 M HA 0.334 4.601 4.480 -0.355 0.000 0.284 761 M C -1.249 175.014 176.300 -0.062 0.000 1.275 761 M CA -0.959 54.326 55.300 -0.024 0.000 0.811 761 M CB 2.554 35.171 32.600 0.028 0.000 1.741 761 M HN -0.146 nan 8.290 nan 0.000 0.458 762 L N 1.477 122.656 121.223 -0.073 0.000 2.255 762 L HA 0.286 4.414 4.340 -0.355 0.000 0.289 762 L C -1.125 175.573 176.870 -0.286 0.000 1.046 762 L CA -0.372 54.294 54.840 -0.291 0.000 0.816 762 L CB 0.266 41.989 42.059 -0.559 0.000 1.197 762 L HN 0.564 nan 8.230 nan 0.000 0.427 763 Y N 3.810 123.891 120.300 -0.364 0.000 2.623 763 Y HA 0.093 4.430 4.550 -0.355 0.000 0.341 763 Y C 0.832 176.558 175.900 -0.290 0.000 1.292 763 Y CA -0.073 57.879 58.100 -0.247 0.000 1.840 763 Y CB -0.163 38.171 38.460 -0.210 0.000 1.865 763 Y HN 0.483 nan 8.280 nan 0.000 0.440 764 F N 2.030 121.826 119.950 -0.257 0.000 2.069 764 F HA -0.033 4.283 4.527 -0.352 0.000 0.298 764 F C 1.541 177.177 175.800 -0.274 0.000 1.113 764 F CA 1.451 59.282 58.000 -0.282 0.000 1.214 764 F CB -0.417 38.350 39.000 -0.389 0.000 0.978 764 F HN 0.394 nan 8.300 nan 0.000 0.474 765 A N -2.044 120.637 122.820 -0.232 0.000 2.588 765 A HA 0.531 4.638 4.320 -0.355 0.000 0.290 765 A C -2.098 175.109 177.584 -0.630 0.000 1.136 765 A CA -0.992 50.865 52.037 -0.300 0.000 0.681 765 A CB 0.276 19.205 19.000 -0.118 0.000 1.282 765 A HN -0.125 nan 8.150 nan 0.000 0.421 766 P HA -0.107 nan 4.420 nan 0.000 0.217 766 P C 0.273 177.451 177.300 -0.204 0.000 1.150 766 P CA 1.973 64.872 63.100 -0.334 0.000 0.832 766 P CB -0.000 31.671 31.700 -0.048 0.000 0.787 767 D N -2.048 118.286 120.400 -0.109 0.000 2.340 767 D HA 0.049 4.476 4.640 -0.355 0.000 0.220 767 D C 0.369 176.694 176.300 0.041 0.000 1.039 767 D CA 0.235 54.230 54.000 -0.008 0.000 0.866 767 D CB -0.452 40.369 40.800 0.034 0.000 0.913 767 D HN 0.085 nan 8.370 nan 0.000 0.523 768 L N 1.310 122.510 121.223 -0.039 0.000 2.488 768 L HA 0.353 4.480 4.340 -0.355 0.000 0.250 768 L C -1.392 175.539 176.870 0.101 0.000 1.280 768 L CA -0.837 54.022 54.840 0.033 0.000 0.929 768 L CB 1.371 43.410 42.059 -0.034 0.000 1.200 768 L HN -0.184 nan 8.230 nan 0.000 0.495 769 V N 2.662 122.644 119.914 0.112 0.000 2.427 769 V HA 0.436 4.343 4.120 -0.355 0.000 0.286 769 V C -0.283 176.037 176.094 0.376 0.000 1.034 769 V CA -0.471 61.907 62.300 0.129 0.000 0.893 769 V CB 1.402 33.242 31.823 0.029 0.000 0.982 769 V HN 0.282 nan 8.190 nan 0.000 0.452 770 F N 5.303 125.274 119.950 0.034 0.000 2.371 770 F HA 0.432 4.745 4.527 -0.357 0.000 0.363 770 F C 0.653 176.462 175.800 0.014 0.000 1.122 770 F CA -1.390 56.639 58.000 0.047 0.000 1.129 770 F CB 0.871 39.935 39.000 0.106 0.000 1.173 770 F HN 0.682 nan 8.300 nan 0.000 0.489 771 N N 2.132 120.870 118.700 0.062 0.000 2.434 771 N HA 0.104 4.631 4.740 -0.355 0.000 0.266 771 N C 0.799 176.335 175.510 0.043 0.000 1.223 771 N CA -0.447 52.637 53.050 0.056 0.000 0.972 771 N CB 0.574 39.100 38.487 0.065 0.000 1.207 771 N HN 0.368 nan 8.380 nan 0.000 0.525 772 E N -0.372 119.870 120.200 0.071 0.000 2.130 772 E HA -0.242 3.895 4.350 -0.355 0.000 0.196 772 E C 1.239 177.949 176.600 0.184 0.000 0.998 772 E CA 1.269 57.730 56.400 0.101 0.000 0.806 772 E CB -0.461 29.329 29.700 0.151 0.000 0.738 772 E HN 0.682 nan 8.360 nan 0.000 0.459 773 Y N 1.654 121.970 120.300 0.027 0.000 2.070 773 Y HA -0.249 4.088 4.550 -0.356 0.000 0.280 773 Y C 2.488 178.392 175.900 0.007 0.000 1.148 773 Y CA 2.056 60.172 58.100 0.028 0.000 1.125 773 Y CB -0.411 38.041 38.460 -0.013 0.000 0.975 773 Y HN -0.114 nan 8.280 nan 0.000 0.492 774 R N -0.402 119.955 120.500 -0.238 0.000 2.105 774 R HA -0.202 3.925 4.340 -0.355 0.000 0.239 774 R C 2.531 178.574 176.300 -0.428 0.000 1.135 774 R CA 1.999 57.742 56.100 -0.596 0.000 0.967 774 R CB -0.459 29.183 30.300 -1.097 0.000 0.861 774 R HN 0.437 nan 8.270 nan 0.000 0.442 775 M N -0.925 118.580 119.600 -0.159 0.000 2.149 775 M HA -0.239 4.028 4.480 -0.355 0.000 0.261 775 M C 2.207 178.610 176.300 0.170 0.000 1.064 775 M CA 1.600 56.895 55.300 -0.008 0.000 1.102 775 M CB -0.389 32.018 32.600 -0.321 0.000 1.369 775 M HN 0.332 nan 8.290 nan 0.000 0.408 776 H N 0.415 119.608 119.070 0.205 0.000 2.415 776 H HA 0.005 4.347 4.556 -0.356 0.000 0.297 776 H C 1.637 176.992 175.328 0.046 0.000 1.048 776 H CA 1.013 57.219 56.048 0.264 0.000 1.365 776 H CB 0.268 30.179 29.762 0.250 0.000 1.421 776 H HN 0.210 nan 8.280 nan 0.000 0.533 777 K N 0.847 121.242 120.400 -0.009 0.000 2.288 777 K HA -0.042 4.066 4.320 -0.355 0.000 0.201 777 K C 2.115 178.762 176.600 0.079 0.000 1.048 777 K CA 0.965 57.205 56.287 -0.079 0.000 0.956 777 K CB 0.138 32.422 32.500 -0.360 0.000 0.746 777 K HN 0.348 nan 8.250 nan 0.000 0.461 778 S N 0.258 116.006 115.700 0.081 0.000 2.489 778 S HA 0.003 4.260 4.470 -0.355 0.000 0.228 778 S C 0.799 175.646 174.600 0.413 0.000 0.995 778 S CA 0.096 58.444 58.200 0.246 0.000 0.934 778 S CB -0.053 63.276 63.200 0.216 0.000 0.771 778 S HN 0.288 nan 8.310 nan 0.000 0.522 779 R N -0.915 119.707 120.500 0.202 0.000 3.840 779 R HA -0.136 3.991 4.340 -0.355 0.000 0.464 779 R C 0.211 176.619 176.300 0.179 0.000 0.986 779 R CA 1.524 57.714 56.100 0.151 0.000 1.305 779 R CB -2.299 28.114 30.300 0.188 0.000 1.950 779 R HN 0.509 nan 8.270 nan 0.000 0.526 780 M N -0.172 119.460 119.600 0.055 0.000 2.475 780 M HA 0.141 4.408 4.480 -0.355 0.000 0.261 780 M C 0.023 176.355 176.300 0.052 0.000 1.177 780 M CA -0.130 55.090 55.300 -0.134 0.000 0.979 780 M CB 0.340 32.716 32.600 -0.373 0.000 1.482 780 M HN 0.049 nan 8.290 nan 0.000 0.484 781 Y N 2.118 122.425 120.300 0.012 0.000 2.632 781 Y HA 0.108 4.444 4.550 -0.358 0.000 0.329 781 Y C 1.104 177.033 175.900 0.047 0.000 1.174 781 Y CA 0.914 59.046 58.100 0.053 0.000 1.469 781 Y CB 0.414 38.913 38.460 0.065 0.000 1.242 781 Y HN 0.534 nan 8.280 nan 0.000 0.540 782 S N 1.410 117.338 115.700 0.379 0.000 1.185 782 S HA -0.263 3.994 4.470 -0.355 0.000 0.254 782 S C 1.212 175.893 174.600 0.135 0.000 0.548 782 S CA 0.569 58.931 58.200 0.270 0.000 0.931 782 S CB -1.418 61.906 63.200 0.207 0.000 0.775 782 S HN 0.615 nan 8.310 nan 0.000 0.489 783 Q N 0.917 120.765 119.800 0.080 0.000 2.124 783 Q HA 0.088 4.215 4.340 -0.355 0.000 0.202 783 Q C 2.449 178.454 176.000 0.010 0.000 0.977 783 Q CA 2.160 57.978 55.803 0.026 0.000 0.850 783 Q CB -0.483 28.228 28.738 -0.044 0.000 0.901 783 Q HN 0.786 nan 8.270 nan 0.000 0.429 784 C N -0.565 118.733 119.300 -0.004 0.000 2.440 784 C HA -0.059 4.189 4.460 -0.355 0.000 0.278 784 C C 2.615 177.580 174.990 -0.041 0.000 1.295 784 C CA 0.224 59.222 59.018 -0.033 0.000 1.738 784 C CB -0.669 27.041 27.740 -0.049 0.000 1.987 784 C HN 0.352 nan 8.230 nan 0.000 0.492 785 V N 0.969 120.878 119.914 -0.008 0.000 2.287 785 V HA -0.260 3.647 4.120 -0.355 0.000 0.248 785 V C 2.604 178.771 176.094 0.122 0.000 1.053 785 V CA 1.951 64.287 62.300 0.060 0.000 1.027 785 V CB -0.635 31.299 31.823 0.185 0.000 0.646 785 V HN 0.516 nan 8.190 nan 0.000 0.447 786 R N -0.633 119.935 120.500 0.113 0.000 2.080 786 R HA -0.172 3.955 4.340 -0.355 0.000 0.236 786 R C 2.364 178.718 176.300 0.089 0.000 1.137 786 R CA 1.999 58.166 56.100 0.113 0.000 0.943 786 R CB -0.434 29.905 30.300 0.065 0.000 0.846 786 R HN 0.449 nan 8.270 nan 0.000 0.431 787 M N -0.145 119.472 119.600 0.028 0.000 2.108 787 M HA -0.194 4.073 4.480 -0.355 0.000 0.261 787 M C 2.470 178.750 176.300 -0.034 0.000 1.066 787 M CA 1.620 56.912 55.300 -0.012 0.000 1.107 787 M CB -0.380 32.182 32.600 -0.064 0.000 1.356 787 M HN 0.119 nan 8.290 nan 0.000 0.406 788 R N -0.568 119.904 120.500 -0.047 0.000 2.115 788 R HA -0.166 3.961 4.340 -0.355 0.000 0.230 788 R C 2.256 178.499 176.300 -0.096 0.000 1.111 788 R CA 1.240 57.286 56.100 -0.090 0.000 0.976 788 R CB -0.339 29.901 30.300 -0.100 0.000 0.870 788 R HN 0.429 nan 8.270 nan 0.000 0.445 789 H N 0.848 119.877 119.070 -0.070 0.000 2.321 789 H HA -0.144 4.186 4.556 -0.378 0.000 0.300 789 H C 1.998 177.246 175.328 -0.134 0.000 1.087 789 H CA 1.803 57.823 56.048 -0.046 0.000 1.319 789 H CB -0.063 29.733 29.762 0.058 0.000 1.379 789 H HN 0.239 nan 8.280 nan 0.000 0.501 790 L N 0.358 121.620 121.223 0.065 0.000 2.046 790 L HA -0.136 3.991 4.340 -0.355 0.000 0.208 790 L C 2.641 179.367 176.870 -0.239 0.000 1.077 790 L CA 2.223 57.020 54.840 -0.071 0.000 0.747 790 L CB -1.298 40.754 42.059 -0.012 0.000 0.896 790 L HN 0.140 nan 8.230 nan 0.000 0.432 791 S N -1.053 114.576 115.700 -0.119 0.000 2.383 791 S HA -0.277 3.980 4.470 -0.355 0.000 0.229 791 S C 2.004 176.465 174.600 -0.231 0.000 1.030 791 S CA 1.700 59.886 58.200 -0.024 0.000 1.002 791 S CB -0.279 62.893 63.200 -0.046 0.000 0.829 791 S HN 0.732 nan 8.310 nan 0.000 0.467 792 Q N 0.038 119.532 119.800 -0.511 0.000 2.224 792 Q HA -0.019 4.108 4.340 -0.355 0.000 0.203 792 Q C 2.161 177.482 176.000 -1.131 0.000 0.970 792 Q CA 1.170 56.361 55.803 -1.020 0.000 0.865 792 Q CB 0.001 27.729 28.738 -1.684 0.000 0.922 792 Q HN 0.590 nan 8.270 nan 0.000 0.445 793 E N -0.100 119.704 120.200 -0.660 0.000 2.150 793 E HA -0.163 3.974 4.350 -0.355 0.000 0.193 793 E C 1.635 178.010 176.600 -0.376 0.000 0.985 793 E CA 0.809 57.043 56.400 -0.277 0.000 0.814 793 E CB -0.112 29.476 29.700 -0.185 0.000 0.752 793 E HN 0.366 nan 8.360 nan 0.000 0.466 794 F N 1.089 120.773 119.950 -0.443 0.000 2.161 794 F HA -0.136 4.182 4.527 -0.348 0.000 0.300 794 F C 2.498 177.777 175.800 -0.868 0.000 1.089 794 F CA 1.413 59.033 58.000 -0.634 0.000 1.282 794 F CB -1.022 37.390 39.000 -0.981 0.000 1.010 794 F HN 0.074 nan 8.300 nan 0.000 0.485 795 G N -0.848 107.474 108.800 -0.797 0.000 2.454 795 G HA2 -0.185 3.563 3.960 -0.355 0.000 0.214 795 G HA3 -0.185 3.563 3.960 -0.355 0.000 0.214 795 G C 1.419 176.309 174.900 -0.017 0.000 1.217 795 G CA 0.526 45.430 45.100 -0.326 0.000 0.799 795 G HN 0.212 nan 8.290 nan 0.000 0.538 796 W N 1.004 122.268 121.300 -0.059 0.000 2.290 796 W HA -0.045 4.630 4.660 0.026 0.000 0.323 796 W C 2.465 178.978 176.519 -0.011 0.000 1.260 796 W CA 0.725 58.056 57.345 -0.022 0.000 1.266 796 W CB -1.301 28.143 29.460 -0.026 0.000 1.149 796 W HN 0.126 nan 8.180 nan 0.000 0.482 797 L N -0.166 121.179 121.223 0.203 0.000 2.554 797 L HA -0.019 4.108 4.340 -0.355 0.000 0.226 797 L C 0.969 177.911 176.870 0.119 0.000 1.137 797 L CA 0.545 55.465 54.840 0.134 0.000 0.863 797 L CB -0.767 41.349 42.059 0.095 0.000 0.985 797 L HN 0.058 nan 8.230 nan 0.000 0.451 798 Q N 0.636 120.500 119.800 0.106 0.000 2.463 798 Q HA -0.204 3.923 4.340 -0.355 0.000 0.299 798 Q C -0.274 175.832 176.000 0.176 0.000 1.353 798 Q CA 0.058 55.943 55.803 0.136 0.000 0.828 798 Q CB -1.066 27.755 28.738 0.138 0.000 1.157 798 Q HN 0.268 nan 8.270 nan 0.000 0.436 799 I N 0.743 121.432 120.570 0.199 0.000 2.815 799 I HA -0.024 3.933 4.170 -0.355 0.000 0.291 799 I C 1.291 177.630 176.117 0.369 0.000 1.209 799 I CA 0.991 62.475 61.300 0.307 0.000 1.431 799 I CB 0.509 38.811 38.000 0.504 0.000 1.351 799 I HN 0.053 nan 8.210 nan 0.000 0.585 800 T N 8.396 123.117 114.554 0.278 0.000 2.909 800 T HA 0.225 4.362 4.350 -0.355 0.000 0.286 800 T C -1.508 173.297 174.700 0.174 0.000 1.002 800 T CA -1.027 61.224 62.100 0.252 0.000 1.074 800 T CB 1.559 70.535 68.868 0.180 0.000 0.984 800 T HN 0.384 nan 8.240 nan 0.000 0.495 801 P HA -0.116 nan 4.420 nan 0.000 0.216 801 P C 1.368 178.700 177.300 0.054 0.000 1.150 801 P CA 1.021 64.164 63.100 0.073 0.000 0.843 801 P CB 0.223 32.048 31.700 0.209 0.000 0.787 802 Q N -0.476 119.384 119.800 0.099 0.000 2.167 802 Q HA -0.130 3.997 4.340 -0.355 0.000 0.202 802 Q C 1.992 178.057 176.000 0.109 0.000 0.970 802 Q CA 1.434 57.298 55.803 0.102 0.000 0.855 802 Q CB -0.769 28.035 28.738 0.111 0.000 0.911 802 Q HN 0.433 nan 8.270 nan 0.000 0.438 803 E N -0.656 119.616 120.200 0.121 0.000 2.072 803 E HA -0.129 4.009 4.350 -0.355 0.000 0.190 803 E C 1.560 178.254 176.600 0.155 0.000 0.982 803 E CA 0.637 57.126 56.400 0.149 0.000 0.803 803 E CB -0.198 29.606 29.700 0.174 0.000 0.755 803 E HN 0.286 nan 8.360 nan 0.000 0.453 804 F N 2.126 122.007 119.950 -0.115 0.000 2.046 804 F HA -0.218 4.095 4.527 -0.356 0.000 0.297 804 F C 1.929 177.715 175.800 -0.023 0.000 1.123 804 F CA 1.459 59.306 58.000 -0.255 0.000 1.199 804 F CB -0.471 37.807 39.000 -1.203 0.000 0.972 804 F HN -0.104 nan 8.300 nan 0.000 0.474 805 L N -0.361 120.657 121.223 -0.341 0.000 2.013 805 L HA -0.351 3.776 4.340 -0.355 0.000 0.212 805 L C 2.705 179.547 176.870 -0.046 0.000 1.073 805 L CA 1.799 56.472 54.840 -0.278 0.000 0.753 805 L CB -1.346 40.691 42.059 -0.037 0.000 0.890 805 L HN 0.340 nan 8.230 nan 0.000 0.432 806 C N -0.590 118.763 119.300 0.089 0.000 2.429 806 C HA -0.171 4.076 4.460 -0.355 0.000 0.277 806 C C 2.924 178.031 174.990 0.195 0.000 1.262 806 C CA 0.738 59.897 59.018 0.235 0.000 1.733 806 C CB -0.643 27.245 27.740 0.247 0.000 2.010 806 C HN 0.483 nan 8.230 nan 0.000 0.483 807 M N 0.307 119.978 119.600 0.119 0.000 2.099 807 M HA -0.171 4.096 4.480 -0.355 0.000 0.262 807 M C 2.347 178.547 176.300 -0.166 0.000 1.067 807 M CA 1.647 56.970 55.300 0.038 0.000 1.124 807 M CB -0.599 32.111 32.600 0.182 0.000 1.353 807 M HN 0.329 nan 8.290 nan 0.000 0.410 808 K N 0.516 120.824 120.400 -0.153 0.000 2.034 808 K HA -0.218 3.890 4.320 -0.355 0.000 0.214 808 K C 1.994 178.642 176.600 0.080 0.000 1.051 808 K CA 1.865 58.035 56.287 -0.195 0.000 0.931 808 K CB -0.219 32.108 32.500 -0.289 0.000 0.715 808 K HN 0.314 nan 8.250 nan 0.000 0.446 809 A N 1.469 124.456 122.820 0.278 0.000 1.859 809 A HA -0.231 3.876 4.320 -0.355 0.000 0.217 809 A C 2.151 179.876 177.584 0.235 0.000 1.198 809 A CA 1.716 53.968 52.037 0.359 0.000 0.629 809 A CB -0.974 18.274 19.000 0.413 0.000 0.830 809 A HN 0.427 nan 8.150 nan 0.000 0.446 810 L N -0.668 120.730 121.223 0.292 0.000 2.051 810 L HA -0.230 3.898 4.340 -0.355 0.000 0.214 810 L C 2.604 179.581 176.870 0.179 0.000 1.076 810 L CA 1.799 56.826 54.840 0.311 0.000 0.758 810 L CB -0.354 41.880 42.059 0.290 0.000 0.890 810 L HN 0.539 nan 8.230 nan 0.000 0.433 811 L N -0.583 120.652 121.223 0.020 0.000 2.064 811 L HA -0.333 3.795 4.340 -0.355 0.000 0.216 811 L C 2.612 179.467 176.870 -0.025 0.000 1.077 811 L CA 1.698 56.491 54.840 -0.079 0.000 0.766 811 L CB -0.298 41.608 42.059 -0.255 0.000 0.890 811 L HN 0.366 nan 8.230 nan 0.000 0.435 812 L N -0.532 120.659 121.223 -0.053 0.000 2.079 812 L HA -0.213 3.914 4.340 -0.355 0.000 0.210 812 L C 1.442 178.157 176.870 -0.259 0.000 1.081 812 L CA 1.848 56.568 54.840 -0.200 0.000 0.752 812 L CB -0.510 41.278 42.059 -0.452 0.000 0.896 812 L HN 0.112 nan 8.230 nan 0.000 0.433 813 F N -0.971 119.022 119.950 0.071 0.000 2.701 813 F HA 0.214 4.527 4.527 -0.356 0.000 0.295 813 F C 1.593 177.497 175.800 0.173 0.000 1.165 813 F CA 0.007 58.081 58.000 0.123 0.000 1.399 813 F CB -0.659 38.218 39.000 -0.204 0.000 0.996 813 F HN -0.030 nan 8.300 nan 0.000 0.513 814 S N 0.569 116.384 115.700 0.193 0.000 2.575 814 S HA 0.371 4.628 4.470 -0.355 0.000 0.237 814 S C 0.171 174.779 174.600 0.012 0.000 0.975 814 S CA -0.113 58.122 58.200 0.058 0.000 0.960 814 S CB 0.085 63.253 63.200 -0.054 0.000 0.822 814 S HN 0.352 nan 8.310 nan 0.000 0.472 815 I N 1.803 122.425 120.570 0.087 0.000 2.685 815 I HA 0.460 4.417 4.170 -0.355 0.000 0.289 815 I C -2.162 173.902 176.117 -0.088 0.000 1.292 815 I CA -1.140 60.148 61.300 -0.021 0.000 1.050 815 I CB 1.442 39.438 38.000 -0.007 0.000 1.301 815 I HN 0.140 nan 8.210 nan 0.000 0.425 816 I N 5.020 125.463 120.570 -0.212 0.000 3.006 816 I HA 0.752 4.709 4.170 -0.355 0.000 0.306 816 I C -2.908 173.015 176.117 -0.324 0.000 1.250 816 I CA -2.405 58.694 61.300 -0.334 0.000 0.996 816 I CB 1.673 39.364 38.000 -0.516 0.000 1.261 816 I HN 0.192 nan 8.210 nan 0.000 0.442 817 P HA 0.078 nan 4.420 nan 0.000 0.268 817 P C 0.853 178.050 177.300 -0.172 0.000 1.205 817 P CA -0.229 62.721 63.100 -0.250 0.000 0.771 817 P CB 1.092 32.680 31.700 -0.186 0.000 0.858 818 V N 2.852 122.685 119.914 -0.134 0.000 2.469 818 V HA -0.193 3.714 4.120 -0.355 0.000 0.251 818 V C 1.400 177.448 176.094 -0.076 0.000 1.064 818 V CA 2.525 64.770 62.300 -0.092 0.000 1.066 818 V CB -0.906 30.875 31.823 -0.070 0.000 0.667 818 V HN 0.681 nan 8.190 nan 0.000 0.461 819 D N -0.667 119.688 120.400 -0.076 0.000 2.323 819 D HA 0.222 4.649 4.640 -0.355 0.000 0.239 819 D C 0.823 177.084 176.300 -0.065 0.000 1.129 819 D CA 0.837 54.801 54.000 -0.060 0.000 0.865 819 D CB -0.354 40.416 40.800 -0.050 0.000 0.913 819 D HN 0.709 nan 8.370 nan 0.000 0.517 820 G N 0.001 108.749 108.800 -0.087 0.000 2.856 820 G HA2 -0.215 3.532 3.960 -0.355 0.000 0.674 820 G HA3 -0.215 3.532 3.960 -0.355 0.000 0.674 820 G C -0.268 174.573 174.900 -0.097 0.000 1.519 820 G CA -0.136 44.905 45.100 -0.097 0.000 0.940 820 G HN 0.328 nan 8.290 nan 0.000 0.564 821 L N 0.645 121.802 121.223 -0.109 0.000 2.600 821 L HA 0.401 4.528 4.340 -0.355 0.000 0.221 821 L C 2.061 178.901 176.870 -0.049 0.000 1.197 821 L CA -0.978 53.819 54.840 -0.073 0.000 0.838 821 L CB 0.084 42.098 42.059 -0.076 0.000 1.474 821 L HN 0.529 nan 8.230 nan 0.000 0.514 822 K N 0.334 120.698 120.400 -0.059 0.000 2.057 822 K HA -0.060 4.047 4.320 -0.355 0.000 0.207 822 K C 0.055 176.605 176.600 -0.083 0.000 1.049 822 K CA 1.388 57.578 56.287 -0.162 0.000 0.931 822 K CB -0.518 31.704 32.500 -0.464 0.000 0.714 822 K HN 0.462 nan 8.250 nan 0.000 0.440 823 N N 0.703 119.435 118.700 0.053 0.000 2.791 823 N HA 0.064 4.591 4.740 -0.355 0.000 0.265 823 N C 0.287 175.928 175.510 0.219 0.000 1.580 823 N CA -0.178 52.993 53.050 0.202 0.000 0.809 823 N CB 1.486 40.284 38.487 0.519 0.000 1.178 823 N HN -0.095 nan 8.380 nan 0.000 0.499 824 Q N 1.439 121.300 119.800 0.101 0.000 2.096 824 Q HA -0.184 3.943 4.340 -0.355 0.000 0.208 824 Q C 1.693 177.783 176.000 0.151 0.000 0.993 824 Q CA 1.836 57.711 55.803 0.120 0.000 0.862 824 Q CB 0.106 28.868 28.738 0.041 0.000 0.915 824 Q HN 0.501 nan 8.270 nan 0.000 0.416 825 K N -1.185 119.213 120.400 -0.003 0.000 2.089 825 K HA -0.199 3.909 4.320 -0.355 0.000 0.210 825 K C 1.727 178.247 176.600 -0.132 0.000 1.048 825 K CA 1.686 57.895 56.287 -0.129 0.000 0.926 825 K CB -0.251 32.066 32.500 -0.305 0.000 0.714 825 K HN 0.213 nan 8.250 nan 0.000 0.448 826 F N -0.222 119.770 119.950 0.070 0.000 2.113 826 F HA -0.103 4.211 4.527 -0.355 0.000 0.297 826 F C 2.124 177.956 175.800 0.054 0.000 1.103 826 F CA 1.054 59.082 58.000 0.046 0.000 1.248 826 F CB -0.856 38.174 39.000 0.051 0.000 0.999 826 F HN 0.032 nan 8.300 nan 0.000 0.475 827 F N 1.689 121.751 119.950 0.187 0.000 2.043 827 F HA -0.291 4.023 4.527 -0.356 0.000 0.297 827 F C 2.261 178.095 175.800 0.058 0.000 1.121 827 F CA 2.148 60.224 58.000 0.126 0.000 1.199 827 F CB -0.647 38.428 39.000 0.126 0.000 0.968 827 F HN -0.046 nan 8.300 nan 0.000 0.478 828 D N 0.011 120.451 120.400 0.067 0.000 2.117 828 D HA -0.227 4.200 4.640 -0.355 0.000 0.197 828 D C 2.135 178.344 176.300 -0.152 0.000 0.987 828 D CA 1.542 55.498 54.000 -0.074 0.000 0.829 828 D CB -0.652 40.199 40.800 0.085 0.000 0.961 828 D HN 0.577 nan 8.370 nan 0.000 0.460 829 E N 0.292 120.438 120.200 -0.090 0.000 2.077 829 E HA -0.180 3.958 4.350 -0.355 0.000 0.193 829 E C 2.114 178.634 176.600 -0.133 0.000 0.989 829 E CA 0.464 56.812 56.400 -0.086 0.000 0.800 829 E CB 0.013 29.688 29.700 -0.043 0.000 0.746 829 E HN 0.037 nan 8.360 nan 0.000 0.452 830 L N 1.504 122.615 121.223 -0.188 0.000 2.093 830 L HA -0.117 4.010 4.340 -0.355 0.000 0.208 830 L C 2.417 179.035 176.870 -0.420 0.000 1.085 830 L CA 1.731 56.401 54.840 -0.282 0.000 0.755 830 L CB -0.579 41.261 42.059 -0.365 0.000 0.904 830 L HN 0.035 nan 8.230 nan 0.000 0.435 831 R N -1.039 119.118 120.500 -0.573 0.000 2.189 831 R HA -0.144 3.983 4.340 -0.355 0.000 0.218 831 R C 2.226 178.438 176.300 -0.146 0.000 1.074 831 R CA 1.324 57.153 56.100 -0.451 0.000 0.991 831 R CB -0.185 29.800 30.300 -0.525 0.000 0.883 831 R HN 0.477 nan 8.270 nan 0.000 0.457 832 M N 0.180 119.699 119.600 -0.136 0.000 2.193 832 M HA -0.099 4.168 4.480 -0.355 0.000 0.265 832 M C 0.955 177.199 176.300 -0.094 0.000 1.071 832 M CA 1.813 57.071 55.300 -0.069 0.000 1.140 832 M CB -0.019 32.538 32.600 -0.072 0.000 1.369 832 M HN 0.183 nan 8.290 nan 0.000 0.423 833 N N -1.036 117.572 118.700 -0.153 0.000 2.289 833 N HA -0.168 4.359 4.740 -0.355 0.000 0.184 833 N C 1.124 176.368 175.510 -0.444 0.000 1.016 833 N CA 1.244 54.126 53.050 -0.279 0.000 0.872 833 N CB -0.093 38.214 38.487 -0.300 0.000 0.973 833 N HN 0.398 nan 8.380 nan 0.000 0.433 834 Y N 0.865 121.032 120.300 -0.222 0.000 2.314 834 Y HA 0.122 4.458 4.550 -0.356 0.000 0.294 834 Y C 2.006 177.883 175.900 -0.039 0.000 1.119 834 Y CA 0.470 58.491 58.100 -0.133 0.000 1.179 834 Y CB 0.001 38.410 38.460 -0.084 0.000 1.025 834 Y HN 0.003 nan 8.280 nan 0.000 0.541 835 I N -0.230 120.418 120.570 0.131 0.000 2.361 835 I HA -0.283 3.674 4.170 -0.355 0.000 0.251 835 I C 1.888 178.050 176.117 0.074 0.000 1.133 835 I CA 1.155 62.566 61.300 0.186 0.000 1.413 835 I CB -0.214 37.936 38.000 0.250 0.000 1.073 835 I HN 0.094 nan 8.210 nan 0.000 0.424 836 K N 0.513 120.880 120.400 -0.055 0.000 2.167 836 K HA -0.043 4.064 4.320 -0.355 0.000 0.203 836 K C 1.888 178.386 176.600 -0.170 0.000 1.052 836 K CA 0.843 57.060 56.287 -0.117 0.000 0.956 836 K CB -0.256 32.152 32.500 -0.154 0.000 0.735 836 K HN 0.281 nan 8.250 nan 0.000 0.451 837 E N 0.931 120.955 120.200 -0.293 0.000 2.150 837 E HA -0.137 4.000 4.350 -0.355 0.000 0.193 837 E C 1.987 178.530 176.600 -0.096 0.000 0.985 837 E CA 0.493 56.665 56.400 -0.380 0.000 0.814 837 E CB -0.239 28.898 29.700 -0.939 0.000 0.752 837 E HN 0.106 nan 8.360 nan 0.000 0.466 838 L N 1.798 123.029 121.223 0.013 0.000 2.027 838 L HA -0.144 3.983 4.340 -0.355 0.000 0.206 838 L C 1.883 178.826 176.870 0.121 0.000 1.074 838 L CA 1.930 56.840 54.840 0.117 0.000 0.745 838 L CB -0.473 41.688 42.059 0.171 0.000 0.898 838 L HN -0.076 nan 8.230 nan 0.000 0.433 839 D N -0.667 119.788 120.400 0.091 0.000 2.224 839 D HA -0.142 4.285 4.640 -0.355 0.000 0.205 839 D C 2.217 178.515 176.300 -0.002 0.000 0.965 839 D CA 0.839 54.861 54.000 0.037 0.000 0.852 839 D CB 0.083 40.811 40.800 -0.119 0.000 0.947 839 D HN 0.355 nan 8.370 nan 0.000 0.494 840 R N -0.179 120.305 120.500 -0.026 0.000 2.115 840 R HA 0.020 4.147 4.340 -0.355 0.000 0.230 840 R C 2.379 178.686 176.300 0.012 0.000 1.111 840 R CA 0.551 56.633 56.100 -0.030 0.000 0.976 840 R CB 0.089 30.348 30.300 -0.069 0.000 0.870 840 R HN 0.323 nan 8.270 nan 0.000 0.445 841 I N 0.861 121.457 120.570 0.043 0.000 2.339 841 I HA -0.184 3.773 4.170 -0.355 0.000 0.245 841 I C 2.222 178.388 176.117 0.081 0.000 1.096 841 I CA 0.740 62.083 61.300 0.073 0.000 1.408 841 I CB -0.208 37.854 38.000 0.104 0.000 1.092 841 I HN 0.093 nan 8.210 nan 0.000 0.423 842 I N 0.574 121.202 120.570 0.098 0.000 2.423 842 I HA -0.062 3.895 4.170 -0.355 0.000 0.254 842 I C 1.179 177.344 176.117 0.081 0.000 1.151 842 I CA 0.781 62.146 61.300 0.109 0.000 1.421 842 I CB -0.837 37.256 38.000 0.155 0.000 1.079 842 I HN 0.008 nan 8.210 nan 0.000 0.431 843 A N 0.548 123.400 122.820 0.054 0.000 2.256 843 A HA 0.669 4.776 4.320 -0.355 0.000 0.317 843 A C 0.306 177.906 177.584 0.027 0.000 1.318 843 A CA 0.074 52.130 52.037 0.032 0.000 0.894 843 A CB 0.127 19.129 19.000 0.004 0.000 1.165 843 A HN 1.032 nan 8.150 nan 0.000 0.525 844 C N -0.739 118.580 119.300 0.031 0.000 3.080 844 C HA 0.618 4.866 4.460 -0.355 0.000 0.392 844 C C -0.108 174.902 174.990 0.033 0.000 1.952 844 C CA 0.369 59.404 59.018 0.028 0.000 1.065 844 C CB -1.757 26.002 27.740 0.032 0.000 1.893 844 C HN 1.584 nan 8.230 nan 0.000 0.669 845 K N -0.279 120.141 120.400 0.033 0.000 1.710 845 K HA 0.882 4.989 4.320 -0.355 0.000 0.264 845 K C 1.057 177.675 176.600 0.030 0.000 0.680 845 K CA 0.496 56.803 56.287 0.034 0.000 0.412 845 K CB -0.610 31.916 32.500 0.044 0.000 2.242 845 K HN 1.316 nan 8.250 nan 0.000 0.759 846 R N 1.118 121.638 120.500 0.033 0.000 2.343 846 R HA 0.448 4.575 4.340 -0.355 0.000 0.202 846 R C 1.248 177.566 176.300 0.030 0.000 1.023 846 R CA 1.545 57.663 56.100 0.029 0.000 1.084 846 R CB -1.935 28.384 30.300 0.031 0.000 0.956 846 R HN 1.216 nan 8.270 nan 0.000 0.478 847 K N -0.441 119.979 120.400 0.033 0.000 2.202 847 K HA 0.608 4.715 4.320 -0.355 0.000 0.264 847 K C 0.044 176.658 176.600 0.023 0.000 1.010 847 K CA 0.184 56.491 56.287 0.033 0.000 0.940 847 K CB 0.017 32.541 32.500 0.041 0.000 0.983 847 K HN 1.456 nan 8.250 nan 0.000 0.475 848 N N -0.037 118.676 118.700 0.020 0.000 4.430 848 N HA 0.683 5.210 4.740 -0.355 0.000 0.181 848 N C -0.838 174.678 175.510 0.011 0.000 1.061 848 N CA 0.543 53.600 53.050 0.012 0.000 1.089 848 N CB 0.277 38.770 38.487 0.010 0.000 1.586 848 N HN 1.319 nan 8.380 nan 0.000 0.881 849 P HA -0.268 nan 4.420 nan 0.000 0.293 849 P C 1.599 178.907 177.300 0.013 0.000 0.864 849 P CA 4.464 67.567 63.100 0.005 0.000 0.880 849 P CB -1.547 30.155 31.700 0.003 0.000 0.975 850 T N -2.343 112.218 114.554 0.011 0.000 2.803 850 T HA 0.065 4.202 4.350 -0.355 0.000 0.269 850 T C 2.284 176.999 174.700 0.025 0.000 1.052 850 T CA 3.344 65.452 62.100 0.013 0.000 1.136 850 T CB -0.861 68.010 68.868 0.005 0.000 0.864 850 T HN 0.735 nan 8.240 nan 0.000 0.467 851 S N -0.273 115.444 115.700 0.029 0.000 2.395 851 S HA -0.088 4.169 4.470 -0.355 0.000 0.225 851 S C 2.494 177.129 174.600 0.058 0.000 1.027 851 S CA 1.479 59.703 58.200 0.040 0.000 0.965 851 S CB -0.792 62.429 63.200 0.035 0.000 0.812 851 S HN 0.906 nan 8.310 nan 0.000 0.482 852 C N 1.465 120.795 119.300 0.050 0.000 2.505 852 C HA 0.234 4.481 4.460 -0.355 0.000 0.279 852 C C 2.281 177.327 174.990 0.093 0.000 1.316 852 C CA 0.499 59.554 59.018 0.061 0.000 1.720 852 C CB -1.512 26.241 27.740 0.023 0.000 2.050 852 C HN 0.578 nan 8.230 nan 0.000 0.493 853 S N -0.264 115.481 115.700 0.074 0.000 2.768 853 S HA 0.296 4.553 4.470 -0.355 0.000 0.246 853 S C 1.242 175.920 174.600 0.131 0.000 1.006 853 S CA -0.124 58.140 58.200 0.108 0.000 1.075 853 S CB -0.637 62.598 63.200 0.059 0.000 0.786 853 S HN 0.773 nan 8.310 nan 0.000 0.468 854 R N 0.218 120.803 120.500 0.141 0.000 2.562 854 R HA 0.331 4.458 4.340 -0.355 0.000 0.191 854 R C 2.189 178.593 176.300 0.174 0.000 0.835 854 R CA -0.183 55.990 56.100 0.120 0.000 1.036 854 R CB 0.090 30.426 30.300 0.059 0.000 1.437 854 R HN 0.355 nan 8.270 nan 0.000 0.654 855 R N -0.168 120.431 120.500 0.165 0.000 2.148 855 R HA -0.041 4.087 4.340 -0.355 0.000 0.223 855 R C 1.676 178.085 176.300 0.182 0.000 1.088 855 R CA 1.070 57.264 56.100 0.157 0.000 0.985 855 R CB -0.080 30.303 30.300 0.137 0.000 0.880 855 R HN 0.088 nan 8.270 nan 0.000 0.451 856 F N -0.009 119.990 119.950 0.080 0.000 2.206 856 F HA -0.150 4.166 4.527 -0.353 0.000 0.298 856 F C 1.773 177.618 175.800 0.075 0.000 1.090 856 F CA 1.099 59.124 58.000 0.042 0.000 1.323 856 F CB -0.390 38.622 39.000 0.021 0.000 1.028 856 F HN 0.016 nan 8.300 nan 0.000 0.492 857 Y N 1.267 121.613 120.300 0.077 0.000 2.145 857 Y HA -0.275 4.058 4.550 -0.363 0.000 0.286 857 Y C 2.429 178.276 175.900 -0.088 0.000 1.145 857 Y CA 2.331 60.447 58.100 0.026 0.000 1.148 857 Y CB -0.512 37.981 38.460 0.054 0.000 0.981 857 Y HN 0.197 nan 8.280 nan 0.000 0.507 858 Q N -0.251 119.612 119.800 0.106 0.000 2.083 858 Q HA -0.146 3.981 4.340 -0.355 0.000 0.198 858 Q C 2.340 178.300 176.000 -0.067 0.000 0.969 858 Q CA 1.652 57.470 55.803 0.024 0.000 0.838 858 Q CB -0.266 28.530 28.738 0.097 0.000 0.900 858 Q HN 0.485 nan 8.270 nan 0.000 0.436 859 L N 0.934 122.108 121.223 -0.082 0.000 2.046 859 L HA -0.167 3.960 4.340 -0.355 0.000 0.208 859 L C 2.747 179.499 176.870 -0.197 0.000 1.077 859 L CA 1.839 56.623 54.840 -0.092 0.000 0.747 859 L CB -1.140 40.875 42.059 -0.073 0.000 0.896 859 L HN 0.449 nan 8.230 nan 0.000 0.432 860 T N -3.243 111.049 114.554 -0.438 0.000 2.951 860 T HA -0.173 3.964 4.350 -0.355 0.000 0.268 860 T C 1.821 176.470 174.700 -0.086 0.000 1.073 860 T CA 0.866 62.677 62.100 -0.482 0.000 1.134 860 T CB -0.064 68.177 68.868 -1.045 0.000 0.884 860 T HN 0.016 nan 8.240 nan 0.000 0.479 861 K N 0.544 120.830 120.400 -0.189 0.000 2.155 861 K HA 0.217 4.324 4.320 -0.355 0.000 0.203 861 K C 1.949 178.524 176.600 -0.041 0.000 1.052 861 K CA 0.467 56.635 56.287 -0.199 0.000 0.948 861 K CB -0.590 31.678 32.500 -0.387 0.000 0.728 861 K HN 0.318 nan 8.250 nan 0.000 0.448 862 L N 0.396 121.604 121.223 -0.025 0.000 2.072 862 L HA 0.003 4.130 4.340 -0.355 0.000 0.205 862 L C 1.633 178.546 176.870 0.072 0.000 1.079 862 L CA 1.508 56.359 54.840 0.019 0.000 0.752 862 L CB -0.339 41.730 42.059 0.015 0.000 0.906 862 L HN 0.182 nan 8.230 nan 0.000 0.436 863 L N -0.673 120.592 121.223 0.069 0.000 2.017 863 L HA -0.217 3.910 4.340 -0.355 0.000 0.208 863 L C 2.279 179.202 176.870 0.087 0.000 1.073 863 L CA 1.486 56.359 54.840 0.054 0.000 0.745 863 L CB -0.920 41.193 42.059 0.091 0.000 0.894 863 L HN 0.275 nan 8.230 nan 0.000 0.432 864 D N -0.076 120.431 120.400 0.178 0.000 2.158 864 D HA -0.173 4.254 4.640 -0.355 0.000 0.197 864 D C 2.361 178.829 176.300 0.281 0.000 0.995 864 D CA 1.744 55.919 54.000 0.292 0.000 0.846 864 D CB -0.056 41.014 40.800 0.450 0.000 0.941 864 D HN 0.372 nan 8.370 nan 0.000 0.456 865 S N 0.312 116.111 115.700 0.165 0.000 2.399 865 S HA -0.161 4.096 4.470 -0.355 0.000 0.231 865 S C 2.325 176.994 174.600 0.115 0.000 1.022 865 S CA 1.501 59.775 58.200 0.124 0.000 0.983 865 S CB -0.872 62.368 63.200 0.067 0.000 0.803 865 S HN 0.250 nan 8.310 nan 0.000 0.480 866 V N -0.246 119.730 119.914 0.105 0.000 2.490 866 V HA -0.173 3.734 4.120 -0.355 0.000 0.250 866 V C 2.564 178.697 176.094 0.065 0.000 1.061 866 V CA 1.716 64.073 62.300 0.094 0.000 1.064 866 V CB -1.128 30.757 31.823 0.102 0.000 0.670 866 V HN 0.311 nan 8.190 nan 0.000 0.461 867 Q N 0.783 120.619 119.800 0.061 0.000 2.030 867 Q HA -0.111 4.016 4.340 -0.355 0.000 0.204 867 Q C 0.742 176.822 176.000 0.133 0.000 0.986 867 Q CA 2.719 58.553 55.803 0.052 0.000 0.843 867 Q CB -2.109 26.572 28.738 -0.094 0.000 0.904 867 Q HN 0.538 nan 8.270 nan 0.000 0.420 868 P HA -0.122 nan 4.420 nan 0.000 0.215 868 P C 1.491 178.847 177.300 0.093 0.000 1.153 868 P CA 1.106 64.293 63.100 0.145 0.000 0.853 868 P CB -0.170 31.601 31.700 0.120 0.000 0.788 869 I N -0.755 119.856 120.570 0.069 0.000 2.179 869 I HA -0.260 3.697 4.170 -0.355 0.000 0.242 869 I C 2.327 178.442 176.117 -0.003 0.000 1.088 869 I CA 1.565 62.887 61.300 0.037 0.000 1.357 869 I CB -0.901 37.118 38.000 0.033 0.000 1.051 869 I HN -0.089 nan 8.210 nan 0.000 0.409 870 A N 0.545 123.348 122.820 -0.029 0.000 1.933 870 A HA -0.210 3.897 4.320 -0.355 0.000 0.218 870 A C 2.449 179.934 177.584 -0.165 0.000 1.175 870 A CA 1.330 53.266 52.037 -0.168 0.000 0.628 870 A CB -0.519 18.395 19.000 -0.142 0.000 0.814 870 A HN 0.235 nan 8.150 nan 0.000 0.444 871 R N -0.382 120.161 120.500 0.071 0.000 2.083 871 R HA -0.151 3.976 4.340 -0.355 0.000 0.237 871 R C 2.038 178.441 176.300 0.171 0.000 1.137 871 R CA 1.889 58.113 56.100 0.208 0.000 0.951 871 R CB -0.476 29.930 30.300 0.177 0.000 0.851 871 R HN 0.524 nan 8.270 nan 0.000 0.434 872 E N 0.699 120.968 120.200 0.116 0.000 2.204 872 E HA -0.075 4.062 4.350 -0.355 0.000 0.194 872 E C 2.058 178.750 176.600 0.154 0.000 0.989 872 E CA 0.808 57.289 56.400 0.135 0.000 0.824 872 E CB -0.235 29.528 29.700 0.105 0.000 0.756 872 E HN 0.308 nan 8.360 nan 0.000 0.477 873 L N -0.931 120.330 121.223 0.064 0.000 2.109 873 L HA -0.120 4.007 4.340 -0.355 0.000 0.207 873 L C 2.183 179.150 176.870 0.163 0.000 1.086 873 L CA 1.016 55.884 54.840 0.046 0.000 0.760 873 L CB -0.328 41.663 42.059 -0.112 0.000 0.910 873 L HN 0.281 nan 8.230 nan 0.000 0.437 874 H N -1.112 118.060 119.070 0.170 0.000 2.267 874 H HA -0.209 4.135 4.556 -0.354 0.000 0.297 874 H C 2.400 177.890 175.328 0.271 0.000 1.080 874 H CA 1.347 57.518 56.048 0.204 0.000 1.278 874 H CB 0.158 30.011 29.762 0.152 0.000 1.365 874 H HN 0.182 nan 8.280 nan 0.000 0.489 875 Q N 0.168 120.195 119.800 0.379 0.000 2.077 875 Q HA -0.203 3.924 4.340 -0.355 0.000 0.206 875 Q C 2.302 178.525 176.000 0.372 0.000 0.989 875 Q CA 1.575 57.582 55.803 0.341 0.000 0.853 875 Q CB -0.616 28.274 28.738 0.252 0.000 0.907 875 Q HN 0.415 nan 8.270 nan 0.000 0.418 876 F N 1.036 121.112 119.950 0.210 0.000 2.069 876 F HA -0.253 4.063 4.527 -0.353 0.000 0.298 876 F C 2.346 178.278 175.800 0.219 0.000 1.113 876 F CA 2.086 60.198 58.000 0.185 0.000 1.214 876 F CB -0.558 38.529 39.000 0.144 0.000 0.978 876 F HN 0.044 nan 8.300 nan 0.000 0.474 877 T N 0.848 115.720 114.554 0.530 0.000 2.684 877 T HA -0.259 3.878 4.350 -0.355 0.000 0.267 877 T C 1.671 176.584 174.700 0.355 0.000 1.036 877 T CA 1.718 64.102 62.100 0.473 0.000 1.148 877 T CB -0.870 68.274 68.868 0.459 0.000 0.863 877 T HN 0.387 nan 8.240 nan 0.000 0.436 878 F N 2.653 122.732 119.950 0.214 0.000 2.095 878 F HA -0.173 4.141 4.527 -0.355 0.000 0.298 878 F C 1.908 177.719 175.800 0.018 0.000 1.104 878 F CA 1.563 59.632 58.000 0.116 0.000 1.232 878 F CB -0.474 38.595 39.000 0.115 0.000 0.987 878 F HN 0.069 nan 8.300 nan 0.000 0.475 879 D N 0.461 120.784 120.400 -0.128 0.000 2.117 879 D HA -0.170 4.257 4.640 -0.355 0.000 0.197 879 D C 2.295 178.413 176.300 -0.303 0.000 0.987 879 D CA 1.258 55.092 54.000 -0.278 0.000 0.829 879 D CB -0.766 39.974 40.800 -0.099 0.000 0.961 879 D HN 0.314 nan 8.370 nan 0.000 0.460 880 L N 0.813 121.904 121.223 -0.221 0.000 2.079 880 L HA -0.126 4.001 4.340 -0.355 0.000 0.210 880 L C 1.981 178.726 176.870 -0.208 0.000 1.081 880 L CA 1.240 56.003 54.840 -0.127 0.000 0.752 880 L CB -0.674 41.413 42.059 0.047 0.000 0.896 880 L HN 0.023 nan 8.230 nan 0.000 0.433 881 L N -1.048 119.907 121.223 -0.447 0.000 2.156 881 L HA -0.100 4.028 4.340 -0.355 0.000 0.208 881 L C 2.285 178.814 176.870 -0.569 0.000 1.095 881 L CA 1.506 55.795 54.840 -0.917 0.000 0.770 881 L CB -0.561 40.958 42.059 -0.900 0.000 0.914 881 L HN 0.186 nan 8.230 nan 0.000 0.439 882 I N 0.687 120.956 120.570 -0.502 0.000 2.163 882 I HA -0.255 3.702 4.170 -0.355 0.000 0.240 882 I C 2.245 178.226 176.117 -0.227 0.000 1.081 882 I CA 1.717 62.794 61.300 -0.372 0.000 1.353 882 I CB -1.310 36.441 38.000 -0.415 0.000 1.054 882 I HN 0.461 nan 8.210 nan 0.000 0.407 883 K N 1.628 121.913 120.400 -0.193 0.000 2.525 883 K HA 0.014 4.121 4.320 -0.355 0.000 0.192 883 K C 1.830 178.398 176.600 -0.052 0.000 1.029 883 K CA 0.851 57.080 56.287 -0.096 0.000 1.029 883 K CB -0.266 32.187 32.500 -0.079 0.000 0.814 883 K HN 0.289 nan 8.250 nan 0.000 0.503 884 S N 1.685 117.320 115.700 -0.107 0.000 2.451 884 S HA -0.417 3.840 4.470 -0.355 0.000 0.272 884 S C 2.008 176.635 174.600 0.044 0.000 1.136 884 S CA 2.101 60.270 58.200 -0.052 0.000 1.209 884 S CB -1.122 61.973 63.200 -0.175 0.000 1.130 884 S HN 0.731 nan 8.310 nan 0.000 0.440 885 H N 1.491 120.542 119.070 -0.032 0.000 2.326 885 H HA 0.172 4.515 4.556 -0.355 0.000 0.301 885 H C 2.242 177.577 175.328 0.011 0.000 1.081 885 H CA 1.903 57.948 56.048 -0.004 0.000 1.334 885 H CB -0.453 29.299 29.762 -0.017 0.000 1.385 885 H HN 0.452 nan 8.280 nan 0.000 0.504 886 M N -0.089 119.533 119.600 0.038 0.000 2.192 886 M HA -0.162 4.105 4.480 -0.355 0.000 0.259 886 M C 1.612 177.889 176.300 -0.038 0.000 1.071 886 M CA 1.876 57.172 55.300 -0.006 0.000 1.082 886 M CB 0.011 32.620 32.600 0.014 0.000 1.373 886 M HN 0.386 nan 8.290 nan 0.000 0.408 887 V N -5.481 114.432 119.914 -0.002 0.000 3.528 887 V HA 0.293 4.200 4.120 -0.355 0.000 0.294 887 V C 0.601 176.729 176.094 0.057 0.000 1.404 887 V CA -0.177 62.169 62.300 0.077 0.000 1.065 887 V CB 0.043 32.006 31.823 0.232 0.000 0.904 887 V HN 0.393 nan 8.190 nan 0.000 0.435 888 S N -0.150 115.521 115.700 -0.048 0.000 3.706 888 S HA -0.130 4.127 4.470 -0.355 0.000 0.363 888 S C 0.144 174.750 174.600 0.009 0.000 0.999 888 S CA 0.741 58.908 58.200 -0.054 0.000 1.143 888 S CB -1.765 61.397 63.200 -0.065 0.000 0.902 888 S HN 0.721 nan 8.310 nan 0.000 0.476 889 V N 2.024 121.971 119.914 0.055 0.000 2.427 889 V HA 0.285 4.192 4.120 -0.355 0.000 0.286 889 V C 0.424 176.620 176.094 0.171 0.000 1.034 889 V CA -0.866 61.471 62.300 0.062 0.000 0.893 889 V CB 1.533 33.410 31.823 0.089 0.000 0.982 889 V HN 0.344 nan 8.190 nan 0.000 0.452 890 D N 4.180 124.627 120.400 0.079 0.000 2.348 890 D HA 0.330 4.758 4.640 -0.355 0.000 0.253 890 D C -0.753 175.592 176.300 0.076 0.000 1.161 890 D CA 0.410 54.469 54.000 0.099 0.000 0.876 890 D CB 1.093 41.904 40.800 0.017 0.000 1.160 890 D HN 0.259 nan 8.370 nan 0.000 0.459 891 F N 2.141 122.102 119.950 0.017 0.000 2.507 891 F HA 0.304 4.618 4.527 -0.355 0.000 0.328 891 F C -1.889 173.930 175.800 0.032 0.000 1.136 891 F CA -1.938 56.081 58.000 0.032 0.000 0.930 891 F CB 1.725 40.746 39.000 0.035 0.000 1.166 891 F HN 0.022 nan 8.300 nan 0.000 0.436 892 P HA 0.113 nan 4.420 nan 0.000 0.274 892 P C 0.930 178.293 177.300 0.106 0.000 1.231 892 P CA -0.293 62.857 63.100 0.083 0.000 0.790 892 P CB 0.872 32.595 31.700 0.038 0.000 0.951 893 E N 1.095 121.334 120.200 0.065 0.000 2.048 893 E HA -0.280 3.857 4.350 -0.355 0.000 0.202 893 E C 1.534 178.155 176.600 0.034 0.000 1.021 893 E CA 1.802 58.230 56.400 0.047 0.000 0.825 893 E CB -0.163 29.549 29.700 0.020 0.000 0.756 893 E HN 0.284 nan 8.360 nan 0.000 0.454 894 M N 0.485 120.088 119.600 0.004 0.000 2.115 894 M HA -0.227 4.040 4.480 -0.355 0.000 0.258 894 M C 2.468 178.741 176.300 -0.046 0.000 1.071 894 M CA 2.035 57.307 55.300 -0.046 0.000 1.100 894 M CB -0.501 32.052 32.600 -0.077 0.000 1.292 894 M HN 0.263 nan 8.290 nan 0.000 0.415 895 M N -1.033 118.572 119.600 0.009 0.000 2.073 895 M HA -0.250 4.017 4.480 -0.355 0.000 0.258 895 M C 2.022 178.458 176.300 0.227 0.000 1.070 895 M CA 2.309 57.672 55.300 0.105 0.000 1.103 895 M CB -0.368 32.355 32.600 0.205 0.000 1.321 895 M HN 0.394 nan 8.290 nan 0.000 0.405 896 A N -0.090 122.902 122.820 0.287 0.000 1.917 896 A HA -0.282 3.825 4.320 -0.355 0.000 0.219 896 A C 1.943 179.613 177.584 0.144 0.000 1.182 896 A CA 2.236 54.442 52.037 0.282 0.000 0.633 896 A CB -1.069 18.058 19.000 0.213 0.000 0.819 896 A HN 0.745 nan 8.150 nan 0.000 0.448 897 E N -0.075 120.173 120.200 0.080 0.000 2.023 897 E HA -0.203 3.934 4.350 -0.355 0.000 0.196 897 E C 1.969 178.594 176.600 0.042 0.000 1.003 897 E CA 1.556 57.978 56.400 0.037 0.000 0.809 897 E CB -0.287 29.409 29.700 -0.007 0.000 0.755 897 E HN 0.649 nan 8.360 nan 0.000 0.449 898 I N 0.890 121.465 120.570 0.009 0.000 2.151 898 I HA -0.322 3.635 4.170 -0.355 0.000 0.243 898 I C 2.522 178.719 176.117 0.133 0.000 1.080 898 I CA 1.261 62.562 61.300 0.001 0.000 1.339 898 I CB -0.367 37.557 38.000 -0.126 0.000 1.039 898 I HN 0.243 nan 8.210 nan 0.000 0.409 899 I N 0.592 121.302 120.570 0.233 0.000 2.700 899 I HA -0.228 3.729 4.170 -0.355 0.000 0.261 899 I C 2.331 178.631 176.117 0.304 0.000 1.219 899 I CA 1.452 62.948 61.300 0.328 0.000 1.463 899 I CB -0.232 38.017 38.000 0.415 0.000 1.092 899 I HN 0.324 nan 8.210 nan 0.000 0.452 900 S N -1.694 114.126 115.700 0.200 0.000 2.506 900 S HA 0.152 4.409 4.470 -0.355 0.000 0.219 900 S C 1.463 176.135 174.600 0.121 0.000 1.031 900 S CA -0.048 58.263 58.200 0.185 0.000 0.911 900 S CB 0.283 63.548 63.200 0.108 0.000 0.812 900 S HN 0.169 nan 8.310 nan 0.000 0.497 901 V N 0.776 120.740 119.914 0.083 0.000 2.911 901 V HA 0.163 4.070 4.120 -0.355 0.000 0.237 901 V C 2.369 178.495 176.094 0.053 0.000 1.156 901 V CA 0.502 62.832 62.300 0.050 0.000 1.180 901 V CB -0.040 31.797 31.823 0.022 0.000 0.932 901 V HN 0.260 nan 8.190 nan 0.000 0.483 902 Q N 0.071 119.903 119.800 0.053 0.000 2.165 902 Q HA 0.078 4.205 4.340 -0.355 0.000 0.197 902 Q C 2.318 178.398 176.000 0.133 0.000 0.952 902 Q CA 1.107 56.974 55.803 0.106 0.000 0.848 902 Q CB -0.418 28.293 28.738 -0.045 0.000 0.931 902 Q HN 0.493 nan 8.270 nan 0.000 0.470 903 V N 2.042 122.001 119.914 0.075 0.000 2.287 903 V HA -0.194 3.713 4.120 -0.355 0.000 0.248 903 V C -0.717 175.296 176.094 -0.135 0.000 1.053 903 V CA 1.979 64.256 62.300 -0.038 0.000 1.027 903 V CB -1.845 30.028 31.823 0.084 0.000 0.646 903 V HN 0.201 nan 8.190 nan 0.000 0.447 904 P HA -0.173 nan 4.420 nan 0.000 0.216 904 P C 1.689 178.899 177.300 -0.151 0.000 1.153 904 P CA 1.460 64.415 63.100 -0.242 0.000 0.858 904 P CB -0.052 31.565 31.700 -0.137 0.000 0.789 905 K N -0.820 119.542 120.400 -0.063 0.000 2.152 905 K HA -0.128 3.979 4.320 -0.355 0.000 0.206 905 K C 1.970 178.503 176.600 -0.112 0.000 1.048 905 K CA 1.150 57.405 56.287 -0.053 0.000 0.933 905 K CB -0.484 32.035 32.500 0.032 0.000 0.721 905 K HN 0.150 nan 8.250 nan 0.000 0.447 906 I N 0.679 121.170 120.570 -0.132 0.000 2.162 906 I HA -0.282 3.675 4.170 -0.355 0.000 0.238 906 I C 2.098 178.136 176.117 -0.132 0.000 1.076 906 I CA 1.046 62.245 61.300 -0.168 0.000 1.353 906 I CB -0.319 37.547 38.000 -0.223 0.000 1.063 906 I HN 0.112 nan 8.210 nan 0.000 0.408 907 L N 0.772 121.904 121.223 -0.152 0.000 2.013 907 L HA -0.244 3.883 4.340 -0.355 0.000 0.212 907 L C 2.846 179.655 176.870 -0.102 0.000 1.073 907 L CA 1.990 56.755 54.840 -0.124 0.000 0.753 907 L CB -1.010 40.926 42.059 -0.204 0.000 0.890 907 L HN 0.388 nan 8.230 nan 0.000 0.432 908 S N -0.722 114.908 115.700 -0.117 0.000 2.419 908 S HA -0.057 4.200 4.470 -0.355 0.000 0.233 908 S C 1.636 176.198 174.600 -0.063 0.000 1.016 908 S CA 1.043 59.193 58.200 -0.083 0.000 0.974 908 S CB -0.044 63.108 63.200 -0.080 0.000 0.786 908 S HN 0.648 nan 8.310 nan 0.000 0.492 909 G N 0.921 109.677 108.800 -0.073 0.000 2.255 909 G HA2 -0.203 3.545 3.960 -0.355 0.000 0.196 909 G HA3 -0.203 3.545 3.960 -0.355 0.000 0.196 909 G C 0.828 175.679 174.900 -0.082 0.000 0.998 909 G CA 0.170 45.232 45.100 -0.063 0.000 0.656 909 G HN 0.435 nan 8.290 nan 0.000 0.490 910 K N -0.357 119.987 120.400 -0.093 0.000 2.044 910 K HA 0.101 4.208 4.320 -0.355 0.000 0.210 910 K C 1.150 177.654 176.600 -0.160 0.000 1.049 910 K CA 1.784 58.007 56.287 -0.105 0.000 0.927 910 K CB 0.042 32.488 32.500 -0.090 0.000 0.713 910 K HN 0.534 nan 8.250 nan 0.000 0.443 911 V N 2.015 121.794 119.914 -0.224 0.000 2.555 911 V HA 0.306 4.213 4.120 -0.355 0.000 0.302 911 V C -1.254 174.704 176.094 -0.226 0.000 1.038 911 V CA -0.825 61.278 62.300 -0.328 0.000 0.887 911 V CB 1.637 33.051 31.823 -0.682 0.000 0.991 911 V HN 0.184 nan 8.190 nan 0.000 0.434 912 K N 7.612 127.903 120.400 -0.182 0.000 2.435 912 K HA 0.712 4.819 4.320 -0.355 0.000 0.251 912 K C -3.230 173.309 176.600 -0.102 0.000 0.954 912 K CA -2.111 54.118 56.287 -0.097 0.000 0.820 912 K CB 2.069 34.542 32.500 -0.045 0.000 1.292 912 K HN 0.424 nan 8.250 nan 0.000 0.436 913 P HA 0.267 nan 4.420 nan 0.000 0.274 913 P C -0.233 176.946 177.300 -0.202 0.000 1.260 913 P CA -0.373 62.613 63.100 -0.191 0.000 0.793 913 P CB 0.608 32.104 31.700 -0.339 0.000 1.048 914 I N 0.844 121.238 120.570 -0.293 0.000 2.390 914 I HA 0.254 4.211 4.170 -0.355 0.000 0.283 914 I C -0.412 175.479 176.117 -0.377 0.000 1.016 914 I CA -0.688 60.473 61.300 -0.233 0.000 1.151 914 I CB 0.489 38.386 38.000 -0.172 0.000 1.293 914 I HN 0.223 nan 8.210 nan 0.000 0.458 915 Y N 4.936 125.148 120.300 -0.146 0.000 2.330 915 Y HA 0.288 4.624 4.550 -0.357 0.000 0.336 915 Y C 0.732 176.530 175.900 -0.169 0.000 1.036 915 Y CA -0.406 57.622 58.100 -0.120 0.000 1.125 915 Y CB 1.090 39.545 38.460 -0.010 0.000 1.194 915 Y HN 0.421 nan 8.280 nan 0.000 0.469 916 F N 0.270 120.250 119.950 0.051 0.000 2.234 916 F HA -0.116 4.198 4.527 -0.355 0.000 0.299 916 F C 1.209 176.796 175.800 -0.355 0.000 1.087 916 F CA 1.166 59.055 58.000 -0.186 0.000 1.340 916 F CB -0.075 38.717 39.000 -0.347 0.000 1.031 916 F HN 0.476 nan 8.300 nan 0.000 0.500 917 H N -0.756 118.455 119.070 0.235 0.000 2.651 917 H HA 0.395 4.742 4.556 -0.349 0.000 0.353 917 H C 0.697 176.054 175.328 0.048 0.000 1.178 917 H CA 0.159 56.270 56.048 0.105 0.000 1.224 917 H CB 1.037 30.798 29.762 -0.002 0.000 1.702 917 H HN 0.041 nan 8.280 nan 0.000 0.550 918 T N 0.000 114.654 114.554 0.166 0.000 3.816 918 T HA 0.000 4.137 4.350 -0.355 0.000 0.228 918 T CA 0.000 62.137 62.100 0.062 0.000 1.349 918 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658