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 2ax9_1_A DATA FIRST_RESID 672 DATA SEQUENCE IFLNVLEAIE PGVVCAGHDN NQPDSFAALL SSLNELGERQ LVHVVKWAKA DATA SEQUENCE LPGFRNLHVD DQMAVIQYSW MGLMVFAMGW RSFTNVNSRM LYFAPDLVFN DATA SEQUENCE EYRMHKSRMY SQCVRMRHLS QEFGWLQITP QEFLCMKALL LFSIIPVDGL DATA SEQUENCE KNQKFFDELR MNYIKELDRI IAXXXXXXXX CSRRFYQLTK LLDSVQPIAR DATA SEQUENCE ELHQFTFDLL IKSHMVSVDF PEMMAEIISV QVPKILSGKV KPIYFH 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 672 I HA 0.000 nan 4.170 nan 0.000 0.288 672 I C 0.000 176.168 176.117 0.085 0.000 1.063 672 I CA 0.000 61.339 61.300 0.065 0.000 1.566 672 I CB 0.000 38.037 38.000 0.061 0.000 1.214 673 F N 3.219 123.155 119.950 -0.024 0.000 2.065 673 F HA -0.150 4.199 4.527 -0.296 0.000 0.298 673 F C 2.106 177.905 175.800 -0.002 0.000 1.112 673 F CA 2.199 60.179 58.000 -0.035 0.000 1.212 673 F CB -0.160 38.797 39.000 -0.072 0.000 0.975 673 F HN -0.063 nan 8.300 nan 0.000 0.476 674 L N 0.003 121.212 121.223 -0.022 0.000 2.141 674 L HA -0.219 3.944 4.340 -0.295 0.000 0.209 674 L C 2.180 178.995 176.870 -0.092 0.000 1.094 674 L CA 0.933 55.712 54.840 -0.102 0.000 0.763 674 L CB -0.796 41.295 42.059 0.053 0.000 0.908 674 L HN 0.174 nan 8.230 nan 0.000 0.437 675 N N -0.230 118.446 118.700 -0.041 0.000 2.104 675 N HA -0.157 4.406 4.740 -0.295 0.000 0.190 675 N C 1.860 177.339 175.510 -0.051 0.000 1.024 675 N CA 1.232 54.267 53.050 -0.025 0.000 0.853 675 N CB -0.464 38.022 38.487 -0.002 0.000 1.008 675 N HN 0.077 nan 8.380 nan 0.000 0.424 676 V N 1.676 121.534 119.914 -0.094 0.000 2.261 676 V HA -0.171 3.772 4.120 -0.295 0.000 0.246 676 V C 2.422 178.450 176.094 -0.111 0.000 1.047 676 V CA 1.201 63.442 62.300 -0.099 0.000 1.015 676 V CB -0.606 31.146 31.823 -0.119 0.000 0.642 676 V HN 0.256 nan 8.190 nan 0.000 0.446 677 L N -0.310 120.784 121.223 -0.215 0.000 2.043 677 L HA -0.266 3.897 4.340 -0.295 0.000 0.212 677 L C 2.589 179.459 176.870 -0.001 0.000 1.075 677 L CA 1.973 56.740 54.840 -0.122 0.000 0.752 677 L CB -0.721 41.199 42.059 -0.233 0.000 0.891 677 L HN 0.412 nan 8.230 nan 0.000 0.432 678 E N 0.037 120.224 120.200 -0.021 0.000 2.072 678 E HA -0.181 3.992 4.350 -0.295 0.000 0.191 678 E C 2.289 178.911 176.600 0.036 0.000 0.985 678 E CA 1.205 57.617 56.400 0.021 0.000 0.801 678 E CB -0.188 29.520 29.700 0.015 0.000 0.750 678 E HN 0.482 nan 8.360 nan 0.000 0.452 679 A N 1.276 124.109 122.820 0.022 0.000 1.972 679 A HA -0.136 4.007 4.320 -0.295 0.000 0.219 679 A C 2.199 179.818 177.584 0.058 0.000 1.169 679 A CA 1.326 53.382 52.037 0.031 0.000 0.635 679 A CB -0.717 18.292 19.000 0.015 0.000 0.810 679 A HN 0.433 nan 8.150 nan 0.000 0.446 680 I N -2.986 117.633 120.570 0.082 0.000 3.883 680 I HA 0.229 4.222 4.170 -0.295 0.000 0.326 680 I C 0.527 176.795 176.117 0.253 0.000 1.283 680 I CA -0.091 61.296 61.300 0.145 0.000 1.161 680 I CB -0.190 37.877 38.000 0.113 0.000 1.012 680 I HN 0.085 nan 8.210 nan 0.000 0.421 681 E N 4.041 124.356 120.200 0.191 0.000 2.493 681 E HA 0.140 4.313 4.350 -0.295 0.000 0.255 681 E C -2.080 174.561 176.600 0.068 0.000 0.999 681 E CA -1.423 55.052 56.400 0.126 0.000 0.934 681 E CB 0.111 29.860 29.700 0.080 0.000 0.940 681 E HN 0.249 nan 8.360 nan 0.000 0.473 682 P HA 0.092 nan 4.420 nan 0.000 0.265 682 P C -0.033 177.229 177.300 -0.064 0.000 1.187 682 P CA 0.181 63.263 63.100 -0.030 0.000 0.766 682 P CB 0.949 32.587 31.700 -0.102 0.000 0.820 683 G N 1.214 109.960 108.800 -0.090 0.000 2.494 683 G HA2 0.308 4.091 3.960 -0.295 0.000 0.270 683 G HA3 0.308 4.091 3.960 -0.295 0.000 0.270 683 G C -0.516 174.318 174.900 -0.110 0.000 1.423 683 G CA -0.606 44.452 45.100 -0.070 0.000 1.055 683 G HN 0.397 nan 8.290 nan 0.000 0.536 684 V N -0.290 119.586 119.914 -0.063 0.000 2.585 684 V HA 0.247 4.190 4.120 -0.295 0.000 0.296 684 V C 0.114 176.163 176.094 -0.074 0.000 1.035 684 V CA -0.005 62.273 62.300 -0.038 0.000 1.084 684 V CB 1.027 32.853 31.823 0.006 0.000 0.953 684 V HN 0.337 nan 8.190 nan 0.000 0.483 685 V N 4.816 124.696 119.914 -0.056 0.000 2.487 685 V HA 0.374 4.317 4.120 -0.295 0.000 0.298 685 V C -0.056 176.045 176.094 0.011 0.000 1.028 685 V CA -0.538 61.736 62.300 -0.043 0.000 0.860 685 V CB 1.672 33.458 31.823 -0.062 0.000 0.991 685 V HN 1.009 nan 8.190 nan 0.000 0.427 686 C N 2.955 122.271 119.300 0.026 0.000 2.365 686 C HA 0.688 4.971 4.460 -0.295 0.000 0.349 686 C C 1.667 176.678 174.990 0.035 0.000 1.191 686 C CA 0.086 59.119 59.018 0.024 0.000 2.114 686 C CB 1.366 29.121 27.740 0.025 0.000 2.367 686 C HN 1.015 nan 8.230 nan 0.000 0.530 687 A N 0.927 123.764 122.820 0.029 0.000 2.030 687 A HA 0.446 4.589 4.320 -0.295 0.000 0.215 687 A C 1.770 179.385 177.584 0.052 0.000 1.164 687 A CA 1.154 53.212 52.037 0.034 0.000 0.697 687 A CB -0.783 18.224 19.000 0.011 0.000 0.827 687 A HN 2.154 nan 8.150 nan 0.000 0.457 688 G N -1.340 107.494 108.800 0.057 0.000 2.143 688 G HA2 -0.286 3.497 3.960 -0.295 0.000 0.249 688 G HA3 -0.286 3.497 3.960 -0.295 0.000 0.249 688 G C 0.124 175.061 174.900 0.062 0.000 0.981 688 G CA 0.508 45.636 45.100 0.048 0.000 0.665 688 G HN 0.987 nan 8.290 nan 0.000 0.528 689 H N 0.944 120.005 119.070 -0.015 0.000 2.790 689 H HA 0.464 4.843 4.556 -0.294 0.000 0.358 689 H C 0.007 175.328 175.328 -0.011 0.000 1.103 689 H CA 0.460 56.498 56.048 -0.016 0.000 1.426 689 H CB 1.009 30.764 29.762 -0.012 0.000 1.424 689 H HN 0.099 nan 8.280 nan 0.000 0.599 690 D N 3.041 123.044 120.400 -0.661 0.000 2.441 690 D HA 0.038 4.501 4.640 -0.295 0.000 0.221 690 D C 0.008 176.037 176.300 -0.452 0.000 1.156 690 D CA -0.155 53.597 54.000 -0.413 0.000 0.896 690 D CB 0.007 40.636 40.800 -0.285 0.000 1.028 690 D HN 0.552 nan 8.370 nan 0.000 0.509 691 N N 2.836 121.435 118.700 -0.167 0.000 2.467 691 N HA -0.044 4.519 4.740 -0.295 0.000 0.184 691 N C -0.002 175.492 175.510 -0.027 0.000 1.106 691 N CA 0.189 53.227 53.050 -0.020 0.000 0.892 691 N CB 0.180 38.708 38.487 0.067 0.000 0.969 691 N HN 0.390 nan 8.380 nan 0.000 0.454 692 N N 0.558 119.225 118.700 -0.056 0.000 2.346 692 N HA 0.052 4.615 4.740 -0.295 0.000 0.225 692 N C -0.451 175.035 175.510 -0.040 0.000 1.144 692 N CA 0.109 53.137 53.050 -0.036 0.000 0.837 692 N CB 0.487 38.954 38.487 -0.034 0.000 1.069 692 N HN 0.261 nan 8.380 nan 0.000 0.487 693 Q N 0.222 119.994 119.800 -0.047 0.000 2.389 693 Q HA 0.443 4.606 4.340 -0.295 0.000 0.277 693 Q C -2.758 173.239 176.000 -0.004 0.000 1.082 693 Q CA -2.232 53.549 55.803 -0.036 0.000 0.810 693 Q CB 1.897 30.595 28.738 -0.066 0.000 1.374 693 Q HN -0.018 nan 8.270 nan 0.000 0.422 694 P HA 0.040 nan 4.420 nan 0.000 0.266 694 P C -1.292 176.054 177.300 0.077 0.000 1.195 694 P CA -0.018 63.107 63.100 0.043 0.000 0.768 694 P CB 0.458 32.181 31.700 0.038 0.000 0.838 695 D N 0.672 121.147 120.400 0.125 0.000 2.424 695 D HA 0.238 4.701 4.640 -0.295 0.000 0.244 695 D C 0.251 176.626 176.300 0.125 0.000 1.134 695 D CA 0.594 54.681 54.000 0.145 0.000 0.881 695 D CB 0.226 41.142 40.800 0.194 0.000 1.191 695 D HN 0.325 nan 8.370 nan 0.000 0.445 696 S N 0.888 116.649 115.700 0.103 0.000 2.546 696 S HA 0.307 4.600 4.470 -0.295 0.000 0.274 696 S C 0.464 175.133 174.600 0.114 0.000 1.121 696 S CA -0.911 57.355 58.200 0.110 0.000 0.887 696 S CB 1.046 64.303 63.200 0.095 0.000 1.094 696 S HN 0.290 nan 8.310 nan 0.000 0.474 697 F N 2.664 122.619 119.950 0.009 0.000 2.095 697 F HA 0.006 4.355 4.527 -0.296 0.000 0.298 697 F C 2.429 178.246 175.800 0.029 0.000 1.104 697 F CA 2.321 60.328 58.000 0.011 0.000 1.232 697 F CB -0.911 38.097 39.000 0.014 0.000 0.987 697 F HN 0.840 nan 8.300 nan 0.000 0.475 698 A N 0.350 123.168 122.820 -0.003 0.000 1.908 698 A HA -0.085 4.058 4.320 -0.295 0.000 0.218 698 A C 2.405 179.915 177.584 -0.123 0.000 1.181 698 A CA 2.082 54.057 52.037 -0.105 0.000 0.627 698 A CB -1.601 17.426 19.000 0.046 0.000 0.818 698 A HN 0.555 nan 8.150 nan 0.000 0.445 699 A N -0.583 122.219 122.820 -0.030 0.000 1.897 699 A HA 0.096 4.239 4.320 -0.295 0.000 0.215 699 A C 2.168 179.789 177.584 0.061 0.000 1.181 699 A CA 1.253 53.311 52.037 0.034 0.000 0.620 699 A CB -0.512 18.540 19.000 0.086 0.000 0.821 699 A HN 0.448 nan 8.150 nan 0.000 0.443 700 L N -0.543 120.671 121.223 -0.015 0.000 2.046 700 L HA -0.143 4.020 4.340 -0.295 0.000 0.208 700 L C 2.429 179.184 176.870 -0.192 0.000 1.077 700 L CA 0.721 55.485 54.840 -0.127 0.000 0.747 700 L CB -0.369 41.605 42.059 -0.141 0.000 0.896 700 L HN 0.299 nan 8.230 nan 0.000 0.432 701 L N -0.916 120.119 121.223 -0.312 0.000 2.109 701 L HA -0.115 4.048 4.340 -0.295 0.000 0.207 701 L C 2.650 179.341 176.870 -0.298 0.000 1.086 701 L CA 1.405 56.037 54.840 -0.348 0.000 0.760 701 L CB -1.009 40.691 42.059 -0.598 0.000 0.910 701 L HN 0.217 nan 8.230 nan 0.000 0.437 702 S N -0.458 115.097 115.700 -0.243 0.000 2.382 702 S HA -0.133 4.160 4.470 -0.295 0.000 0.228 702 S C 2.169 176.689 174.600 -0.133 0.000 1.027 702 S CA 1.379 59.464 58.200 -0.192 0.000 0.991 702 S CB 0.052 63.188 63.200 -0.107 0.000 0.823 702 S HN 0.395 nan 8.310 nan 0.000 0.469 703 S N 1.423 117.075 115.700 -0.080 0.000 2.387 703 S HA 0.125 4.418 4.470 -0.295 0.000 0.226 703 S C 1.764 176.289 174.600 -0.124 0.000 1.026 703 S CA 0.621 58.795 58.200 -0.044 0.000 0.972 703 S CB -0.288 62.937 63.200 0.042 0.000 0.814 703 S HN 0.351 nan 8.310 nan 0.000 0.477 704 L N 1.648 122.751 121.223 -0.201 0.000 2.046 704 L HA -0.129 4.034 4.340 -0.295 0.000 0.208 704 L C 2.145 178.938 176.870 -0.128 0.000 1.077 704 L CA 0.869 55.565 54.840 -0.239 0.000 0.747 704 L CB -0.570 41.304 42.059 -0.309 0.000 0.896 704 L HN 0.256 nan 8.230 nan 0.000 0.432 705 N N -0.165 118.438 118.700 -0.162 0.000 2.120 705 N HA -0.216 4.347 4.740 -0.295 0.000 0.188 705 N C 1.791 177.284 175.510 -0.028 0.000 1.024 705 N CA 1.205 54.173 53.050 -0.137 0.000 0.852 705 N CB -0.197 38.048 38.487 -0.404 0.000 1.003 705 N HN 0.273 nan 8.380 nan 0.000 0.424 706 E N 0.958 121.130 120.200 -0.047 0.000 2.077 706 E HA -0.102 4.071 4.350 -0.295 0.000 0.193 706 E C 1.846 178.470 176.600 0.041 0.000 0.989 706 E CA 0.599 57.000 56.400 0.002 0.000 0.800 706 E CB -0.445 29.253 29.700 -0.004 0.000 0.746 706 E HN 0.213 nan 8.360 nan 0.000 0.452 707 L N 0.087 121.327 121.223 0.029 0.000 2.046 707 L HA 0.075 4.238 4.340 -0.295 0.000 0.208 707 L C 2.199 179.149 176.870 0.134 0.000 1.077 707 L CA 2.368 57.244 54.840 0.060 0.000 0.747 707 L CB -1.097 40.970 42.059 0.012 0.000 0.896 707 L HN 0.250 nan 8.230 nan 0.000 0.432 708 G N -1.037 107.863 108.800 0.165 0.000 2.442 708 G HA2 -0.351 3.432 3.960 -0.295 0.000 0.219 708 G HA3 -0.351 3.432 3.960 -0.295 0.000 0.219 708 G C 1.516 176.653 174.900 0.395 0.000 1.141 708 G CA 0.879 46.198 45.100 0.365 0.000 0.763 708 G HN 0.571 nan 8.290 nan 0.000 0.554 709 E N 0.144 120.468 120.200 0.207 0.000 2.107 709 E HA -0.046 4.127 4.350 -0.295 0.000 0.191 709 E C 2.621 179.272 176.600 0.085 0.000 0.982 709 E CA 0.415 56.867 56.400 0.088 0.000 0.809 709 E CB -0.072 29.655 29.700 0.045 0.000 0.756 709 E HN 0.392 nan 8.360 nan 0.000 0.459 710 R N 0.111 120.682 120.500 0.118 0.000 2.081 710 R HA -0.116 4.047 4.340 -0.295 0.000 0.235 710 R C 2.567 179.007 176.300 0.234 0.000 1.131 710 R CA 1.678 57.863 56.100 0.142 0.000 0.960 710 R CB -0.203 30.181 30.300 0.141 0.000 0.856 710 R HN 0.333 nan 8.270 nan 0.000 0.436 711 Q N 0.427 120.374 119.800 0.245 0.000 2.119 711 Q HA -0.138 4.025 4.340 -0.295 0.000 0.201 711 Q C 2.191 178.361 176.000 0.282 0.000 0.972 711 Q CA 0.948 56.919 55.803 0.281 0.000 0.847 711 Q CB -0.153 28.739 28.738 0.258 0.000 0.903 711 Q HN 0.173 nan 8.270 nan 0.000 0.433 712 L N 0.498 121.864 121.223 0.239 0.000 2.042 712 L HA -0.167 3.995 4.340 -0.295 0.000 0.210 712 L C 2.102 178.970 176.870 -0.005 0.000 1.076 712 L CA 1.463 56.312 54.840 0.014 0.000 0.749 712 L CB -0.541 41.277 42.059 -0.402 0.000 0.893 712 L HN -0.035 nan 8.230 nan 0.000 0.432 713 V N -0.309 119.596 119.914 -0.015 0.000 2.332 713 V HA -0.325 3.618 4.120 -0.295 0.000 0.248 713 V C 2.573 178.608 176.094 -0.098 0.000 1.055 713 V CA 2.059 64.306 62.300 -0.089 0.000 1.038 713 V CB -0.986 30.747 31.823 -0.151 0.000 0.651 713 V HN 0.593 nan 8.190 nan 0.000 0.450 714 H N -0.963 118.142 119.070 0.059 0.000 2.436 714 H HA 0.009 4.388 4.556 -0.295 0.000 0.294 714 H C 2.376 177.780 175.328 0.126 0.000 1.048 714 H CA 1.563 57.658 56.048 0.079 0.000 1.353 714 H CB 0.008 29.808 29.762 0.062 0.000 1.414 714 H HN 0.313 nan 8.280 nan 0.000 0.536 715 V N 0.739 120.797 119.914 0.239 0.000 2.407 715 V HA -0.187 3.756 4.120 -0.295 0.000 0.248 715 V C 2.701 178.953 176.094 0.264 0.000 1.055 715 V CA 1.050 63.514 62.300 0.274 0.000 1.049 715 V CB -0.485 31.498 31.823 0.266 0.000 0.662 715 V HN 0.162 nan 8.190 nan 0.000 0.455 716 V N -0.196 119.789 119.914 0.117 0.000 2.307 716 V HA -0.260 3.683 4.120 -0.295 0.000 0.245 716 V C 2.393 178.491 176.094 0.007 0.000 1.045 716 V CA 2.041 64.360 62.300 0.032 0.000 1.024 716 V CB -0.681 31.137 31.823 -0.009 0.000 0.651 716 V HN 0.526 nan 8.190 nan 0.000 0.449 717 K N -1.128 119.298 120.400 0.044 0.000 2.097 717 K HA -0.234 3.909 4.320 -0.295 0.000 0.206 717 K C 1.937 178.572 176.600 0.057 0.000 1.049 717 K CA 1.906 58.215 56.287 0.036 0.000 0.933 717 K CB -0.313 32.215 32.500 0.046 0.000 0.717 717 K HN 0.641 nan 8.250 nan 0.000 0.442 718 W N 1.700 122.964 121.300 -0.059 0.000 2.354 718 W HA -0.195 4.288 4.660 -0.294 0.000 0.315 718 W C 2.165 178.573 176.519 -0.184 0.000 1.206 718 W CA 1.999 59.298 57.345 -0.076 0.000 1.290 718 W CB -0.506 28.930 29.460 -0.040 0.000 1.152 718 W HN 0.041 nan 8.180 nan 0.000 0.489 719 A N 0.877 123.437 122.820 -0.434 0.000 1.883 719 A HA -0.237 3.906 4.320 -0.295 0.000 0.217 719 A C 1.955 178.781 177.584 -1.262 0.000 1.186 719 A CA 2.137 53.533 52.037 -1.069 0.000 0.624 719 A CB -0.848 17.674 19.000 -0.797 0.000 0.822 719 A HN 0.418 nan 8.150 nan 0.000 0.444 720 K N -0.494 119.469 120.400 -0.730 0.000 2.442 720 K HA 0.052 4.195 4.320 -0.295 0.000 0.198 720 K C 1.491 178.001 176.600 -0.151 0.000 1.042 720 K CA 0.778 56.866 56.287 -0.332 0.000 0.958 720 K CB -0.158 32.308 32.500 -0.057 0.000 0.766 720 K HN 0.451 nan 8.250 nan 0.000 0.474 721 A N 0.568 123.242 122.820 -0.242 0.000 2.348 721 A HA 0.123 4.266 4.320 -0.295 0.000 0.224 721 A C 0.203 177.686 177.584 -0.168 0.000 1.227 721 A CA -0.289 51.666 52.037 -0.136 0.000 0.885 721 A CB 0.207 19.150 19.000 -0.094 0.000 0.933 721 A HN 0.034 nan 8.150 nan 0.000 0.506 722 L N 0.895 121.951 121.223 -0.279 0.000 2.426 722 L HA 0.345 4.508 4.340 -0.295 0.000 0.271 722 L C -2.364 174.567 176.870 0.101 0.000 1.169 722 L CA -2.068 52.667 54.840 -0.176 0.000 0.836 722 L CB 0.289 42.151 42.059 -0.328 0.000 1.112 722 L HN -0.016 nan 8.230 nan 0.000 0.465 723 P HA 0.173 nan 4.420 nan 0.000 0.263 723 P C 0.587 178.045 177.300 0.265 0.000 1.195 723 P CA 0.905 64.123 63.100 0.197 0.000 0.762 723 P CB 0.484 32.314 31.700 0.218 0.000 0.799 724 G N 2.860 111.754 108.800 0.156 0.000 2.184 724 G HA2 -0.383 3.400 3.960 -0.295 0.000 0.264 724 G HA3 -0.383 3.400 3.960 -0.295 0.000 0.264 724 G C 0.862 175.837 174.900 0.124 0.000 0.975 724 G CA 0.203 45.366 45.100 0.105 0.000 0.642 724 G HN 0.494 nan 8.290 nan 0.000 0.536 725 F N 1.631 121.618 119.950 0.062 0.000 2.202 725 F HA -0.008 4.342 4.527 -0.295 0.000 0.301 725 F C 2.482 178.303 175.800 0.036 0.000 1.082 725 F CA 1.975 60.019 58.000 0.072 0.000 1.313 725 F CB 0.064 39.093 39.000 0.048 0.000 1.024 725 F HN 0.140 nan 8.300 nan 0.000 0.495 726 R N 0.454 120.980 120.500 0.043 0.000 2.316 726 R HA -0.057 4.106 4.340 -0.295 0.000 0.202 726 R C 1.451 177.662 176.300 -0.148 0.000 1.029 726 R CA 0.835 56.901 56.100 -0.057 0.000 1.018 726 R CB -1.551 28.748 30.300 -0.002 0.000 0.888 726 R HN 0.511 nan 8.270 nan 0.000 0.471 727 N N 0.025 118.621 118.700 -0.173 0.000 2.396 727 N HA -0.008 4.555 4.740 -0.295 0.000 0.180 727 N C 0.129 175.485 175.510 -0.256 0.000 1.028 727 N CA 0.064 52.946 53.050 -0.281 0.000 0.893 727 N CB 0.154 38.482 38.487 -0.266 0.000 0.967 727 N HN 0.036 nan 8.380 nan 0.000 0.440 728 L N 1.217 122.331 121.223 -0.183 0.000 2.397 728 L HA 0.070 4.233 4.340 -0.295 0.000 0.271 728 L C 0.843 177.719 176.870 0.011 0.000 1.148 728 L CA -0.484 54.324 54.840 -0.052 0.000 0.825 728 L CB 0.466 42.396 42.059 -0.215 0.000 1.117 728 L HN 0.338 nan 8.230 nan 0.000 0.456 729 H N 1.959 121.076 119.070 0.077 0.000 2.897 729 H HA -0.014 4.365 4.556 -0.295 0.000 0.347 729 H C 0.887 176.209 175.328 -0.009 0.000 1.068 729 H CA -0.039 56.047 56.048 0.064 0.000 1.426 729 H CB 1.398 31.215 29.762 0.091 0.000 1.410 729 H HN 0.430 nan 8.280 nan 0.000 0.597 730 V N 4.547 124.447 119.914 -0.023 0.000 2.370 730 V HA -0.322 3.621 4.120 -0.295 0.000 0.252 730 V C 1.903 178.112 176.094 0.193 0.000 1.068 730 V CA 2.302 64.636 62.300 0.057 0.000 1.061 730 V CB -0.325 31.479 31.823 -0.031 0.000 0.656 730 V HN 0.726 nan 8.190 nan 0.000 0.455 731 D N -0.171 120.486 120.400 0.429 0.000 2.178 731 D HA -0.118 4.345 4.640 -0.295 0.000 0.202 731 D C 1.840 178.181 176.300 0.069 0.000 0.974 731 D CA 1.237 55.334 54.000 0.162 0.000 0.841 731 D CB -0.308 40.506 40.800 0.022 0.000 0.953 731 D HN 0.484 nan 8.370 nan 0.000 0.478 732 D N 0.433 120.887 120.400 0.089 0.000 2.289 732 D HA -0.050 4.413 4.640 -0.295 0.000 0.207 732 D C 1.983 178.318 176.300 0.059 0.000 0.966 732 D CA 0.314 54.345 54.000 0.052 0.000 0.868 732 D CB -0.046 40.797 40.800 0.072 0.000 0.943 732 D HN 0.349 nan 8.370 nan 0.000 0.514 733 Q N -0.070 119.743 119.800 0.022 0.000 2.050 733 Q HA -0.128 4.035 4.340 -0.295 0.000 0.202 733 Q C 2.002 178.136 176.000 0.223 0.000 0.980 733 Q CA 1.086 56.898 55.803 0.015 0.000 0.840 733 Q CB -0.095 28.602 28.738 -0.068 0.000 0.898 733 Q HN 0.134 nan 8.270 nan 0.000 0.424 734 M N 0.438 120.105 119.600 0.112 0.000 2.200 734 M HA -0.010 4.293 4.480 -0.295 0.000 0.265 734 M C 1.941 178.206 176.300 -0.059 0.000 1.066 734 M CA 1.392 56.724 55.300 0.052 0.000 1.127 734 M CB -0.464 32.143 32.600 0.011 0.000 1.379 734 M HN 0.186 nan 8.290 nan 0.000 0.420 735 A N -0.955 121.792 122.820 -0.122 0.000 1.877 735 A HA -0.123 4.020 4.320 -0.295 0.000 0.216 735 A C 2.188 179.517 177.584 -0.425 0.000 1.186 735 A CA 2.080 53.876 52.037 -0.403 0.000 0.620 735 A CB -1.278 17.580 19.000 -0.236 0.000 0.822 735 A HN 0.325 nan 8.150 nan 0.000 0.443 736 V N 0.204 120.110 119.914 -0.014 0.000 2.407 736 V HA -0.271 3.672 4.120 -0.295 0.000 0.248 736 V C 2.403 178.588 176.094 0.152 0.000 1.055 736 V CA 2.008 64.414 62.300 0.177 0.000 1.049 736 V CB -0.653 31.375 31.823 0.341 0.000 0.662 736 V HN 0.564 nan 8.190 nan 0.000 0.455 737 I N -0.446 120.200 120.570 0.126 0.000 2.202 737 I HA -0.283 3.710 4.170 -0.295 0.000 0.242 737 I C 2.664 178.859 176.117 0.131 0.000 1.091 737 I CA 1.567 62.945 61.300 0.131 0.000 1.368 737 I CB -0.402 37.660 38.000 0.104 0.000 1.058 737 I HN 0.355 nan 8.210 nan 0.000 0.410 738 Q N -0.191 119.604 119.800 -0.008 0.000 2.084 738 Q HA -0.212 3.951 4.340 -0.295 0.000 0.202 738 Q C 2.179 178.295 176.000 0.193 0.000 0.978 738 Q CA 1.610 57.415 55.803 0.004 0.000 0.844 738 Q CB -0.225 28.400 28.738 -0.188 0.000 0.898 738 Q HN 0.492 nan 8.270 nan 0.000 0.426 739 Y N 0.119 120.525 120.300 0.176 0.000 2.263 739 Y HA -0.048 4.325 4.550 -0.295 0.000 0.292 739 Y C 2.388 178.416 175.900 0.214 0.000 1.130 739 Y CA 0.668 58.863 58.100 0.158 0.000 1.179 739 Y CB -0.223 38.283 38.460 0.077 0.000 0.998 739 Y HN -0.023 nan 8.280 nan 0.000 0.532 740 S N -1.189 114.720 115.700 0.348 0.000 2.524 740 S HA -0.080 4.213 4.470 -0.295 0.000 0.216 740 S C 1.507 176.262 174.600 0.259 0.000 0.987 740 S CA 0.057 58.405 58.200 0.246 0.000 0.909 740 S CB -0.420 62.875 63.200 0.158 0.000 0.781 740 S HN 0.646 nan 8.310 nan 0.000 0.521 741 W N 2.852 124.234 121.300 0.136 0.000 2.290 741 W HA -0.334 4.151 4.660 -0.292 0.000 0.328 741 W C 1.880 178.459 176.519 0.100 0.000 1.272 741 W CA 2.179 59.593 57.345 0.114 0.000 1.262 741 W CB -0.794 28.742 29.460 0.126 0.000 1.151 741 W HN 0.311 nan 8.180 nan 0.000 0.473 742 M N 1.450 120.865 119.600 -0.307 0.000 2.080 742 M HA 0.029 4.332 4.480 -0.295 0.000 0.260 742 M C 2.278 178.395 176.300 -0.306 0.000 1.068 742 M CA 2.710 57.652 55.300 -0.597 0.000 1.109 742 M CB -1.480 30.756 32.600 -0.607 0.000 1.342 742 M HN 0.117 nan 8.290 nan 0.000 0.405 743 G N -0.163 108.550 108.800 -0.145 0.000 2.418 743 G HA2 -0.176 3.607 3.960 -0.295 0.000 0.217 743 G HA3 -0.176 3.607 3.960 -0.295 0.000 0.217 743 G C 1.544 176.429 174.900 -0.026 0.000 1.158 743 G CA 1.131 46.187 45.100 -0.074 0.000 0.771 743 G HN 0.502 nan 8.290 nan 0.000 0.545 744 L N -0.207 121.003 121.223 -0.023 0.000 2.017 744 L HA -0.070 4.093 4.340 -0.295 0.000 0.208 744 L C 3.144 180.010 176.870 -0.006 0.000 1.073 744 L CA 1.117 55.947 54.840 -0.017 0.000 0.745 744 L CB -0.312 41.737 42.059 -0.016 0.000 0.894 744 L HN 0.227 nan 8.230 nan 0.000 0.432 745 M N -1.115 118.445 119.600 -0.067 0.000 2.117 745 M HA -0.192 4.111 4.480 -0.295 0.000 0.262 745 M C 2.341 178.626 176.300 -0.025 0.000 1.065 745 M CA 1.402 56.663 55.300 -0.065 0.000 1.114 745 M CB -0.406 32.092 32.600 -0.169 0.000 1.361 745 M HN 0.103 nan 8.290 nan 0.000 0.408 746 V N -0.008 119.886 119.914 -0.033 0.000 2.287 746 V HA -0.282 3.661 4.120 -0.295 0.000 0.248 746 V C 2.151 178.333 176.094 0.147 0.000 1.053 746 V CA 1.943 64.247 62.300 0.006 0.000 1.027 746 V CB -0.779 31.038 31.823 -0.009 0.000 0.646 746 V HN 0.320 nan 8.190 nan 0.000 0.447 747 F N 1.198 121.186 119.950 0.064 0.000 2.102 747 F HA -0.149 4.199 4.527 -0.298 0.000 0.298 747 F C 2.290 178.296 175.800 0.343 0.000 1.105 747 F CA 1.388 59.528 58.000 0.234 0.000 1.239 747 F CB -0.634 38.465 39.000 0.164 0.000 0.991 747 F HN 0.079 nan 8.300 nan 0.000 0.474 748 A N 0.079 123.075 122.820 0.292 0.000 1.898 748 A HA -0.189 3.953 4.320 -0.295 0.000 0.216 748 A C 2.324 179.943 177.584 0.059 0.000 1.181 748 A CA 1.628 53.801 52.037 0.227 0.000 0.620 748 A CB -0.816 18.261 19.000 0.127 0.000 0.819 748 A HN 0.456 nan 8.150 nan 0.000 0.442 749 M N 0.184 119.787 119.600 0.005 0.000 2.117 749 M HA -0.110 4.193 4.480 -0.295 0.000 0.262 749 M C 2.065 178.295 176.300 -0.116 0.000 1.065 749 M CA 1.941 57.181 55.300 -0.100 0.000 1.114 749 M CB -1.295 31.171 32.600 -0.222 0.000 1.361 749 M HN 0.397 nan 8.290 nan 0.000 0.408 750 G N -0.435 108.353 108.800 -0.020 0.000 2.422 750 G HA2 -0.286 3.497 3.960 -0.295 0.000 0.218 750 G HA3 -0.286 3.497 3.960 -0.295 0.000 0.218 750 G C 1.453 176.342 174.900 -0.019 0.000 1.146 750 G CA 0.608 45.757 45.100 0.081 0.000 0.769 750 G HN 0.710 nan 8.290 nan 0.000 0.547 751 W N 1.505 122.448 121.300 -0.595 0.000 2.388 751 W HA 0.004 4.485 4.660 -0.299 0.000 0.294 751 W C 2.470 178.601 176.519 -0.646 0.000 1.212 751 W CA 0.850 57.508 57.345 -1.145 0.000 1.271 751 W CB -0.028 28.329 29.460 -1.838 0.000 1.126 751 W HN 0.170 nan 8.180 nan 0.000 0.535 752 R N 0.224 120.481 120.500 -0.404 0.000 2.081 752 R HA -0.119 4.044 4.340 -0.295 0.000 0.235 752 R C 2.452 178.458 176.300 -0.490 0.000 1.131 752 R CA 1.892 57.722 56.100 -0.449 0.000 0.960 752 R CB -0.687 29.494 30.300 -0.198 0.000 0.856 752 R HN 0.034 nan 8.270 nan 0.000 0.436 753 S N 0.873 116.400 115.700 -0.289 0.000 2.368 753 S HA -0.158 4.135 4.470 -0.295 0.000 0.225 753 S C 1.520 175.955 174.600 -0.274 0.000 1.030 753 S CA 1.260 59.336 58.200 -0.207 0.000 0.999 753 S CB -0.335 62.785 63.200 -0.132 0.000 0.844 753 S HN 0.292 nan 8.310 nan 0.000 0.459 754 F N 3.085 122.762 119.950 -0.456 0.000 2.075 754 F HA -0.160 4.193 4.527 -0.290 0.000 0.297 754 F C 2.688 178.127 175.800 -0.601 0.000 1.113 754 F CA 1.960 59.662 58.000 -0.498 0.000 1.218 754 F CB -1.205 37.474 39.000 -0.535 0.000 0.984 754 F HN 0.302 nan 8.300 nan 0.000 0.472 755 T N -1.950 111.936 114.554 -1.114 0.000 2.904 755 T HA -0.085 4.088 4.350 -0.295 0.000 0.267 755 T C 1.614 175.851 174.700 -0.772 0.000 1.059 755 T CA 1.633 63.063 62.100 -1.117 0.000 1.137 755 T CB -0.746 67.464 68.868 -1.098 0.000 0.879 755 T HN 0.323 nan 8.240 nan 0.000 0.467 756 N N 1.137 119.412 118.700 -0.708 0.000 2.290 756 N HA 0.104 4.667 4.740 -0.295 0.000 0.179 756 N C 1.358 176.618 175.510 -0.415 0.000 1.016 756 N CA 1.169 53.844 53.050 -0.624 0.000 0.871 756 N CB 0.367 38.226 38.487 -1.047 0.000 0.987 756 N HN 0.514 nan 8.380 nan 0.000 0.431 757 V N -3.418 116.284 119.914 -0.352 0.000 3.111 757 V HA 0.383 4.326 4.120 -0.295 0.000 0.343 757 V C 0.081 176.053 176.094 -0.203 0.000 1.417 757 V CA -0.585 61.593 62.300 -0.203 0.000 1.142 757 V CB -0.418 31.364 31.823 -0.068 0.000 1.114 757 V HN 0.186 nan 8.190 nan 0.000 0.520 758 N N 1.996 120.504 118.700 -0.321 0.000 2.714 758 N HA -0.272 4.291 4.740 -0.295 0.000 0.252 758 N C 0.606 176.045 175.510 -0.120 0.000 1.014 758 N CA 1.075 53.961 53.050 -0.273 0.000 0.735 758 N CB -1.428 36.932 38.487 -0.211 0.000 0.924 758 N HN 1.035 nan 8.380 nan 0.000 0.540 759 S N -2.709 112.926 115.700 -0.109 0.000 3.270 759 S HA -0.317 3.976 4.470 -0.295 0.000 0.293 759 S C 1.224 175.793 174.600 -0.052 0.000 1.278 759 S CA 1.338 59.493 58.200 -0.075 0.000 1.038 759 S CB -0.945 62.200 63.200 -0.092 0.000 1.218 759 S HN 0.719 nan 8.310 nan 0.000 0.659 760 R N 0.330 120.804 120.500 -0.043 0.000 2.115 760 R HA 0.231 4.394 4.340 -0.295 0.000 0.230 760 R C 0.770 177.080 176.300 0.017 0.000 1.111 760 R CA 1.577 57.672 56.100 -0.009 0.000 0.976 760 R CB 0.054 30.347 30.300 -0.011 0.000 0.870 760 R HN 0.660 nan 8.270 nan 0.000 0.445 761 M N -1.229 118.383 119.600 0.020 0.000 2.683 761 M HA 0.307 4.610 4.480 -0.295 0.000 0.274 761 M C -1.266 175.053 176.300 0.032 0.000 1.272 761 M CA -0.951 54.386 55.300 0.061 0.000 0.833 761 M CB 2.353 35.014 32.600 0.102 0.000 1.708 761 M HN -0.244 nan 8.290 nan 0.000 0.463 762 L N 1.421 122.671 121.223 0.044 0.000 2.260 762 L HA 0.290 4.453 4.340 -0.295 0.000 0.289 762 L C -1.051 175.760 176.870 -0.098 0.000 1.057 762 L CA -0.347 54.410 54.840 -0.138 0.000 0.811 762 L CB 0.305 42.174 42.059 -0.316 0.000 1.184 762 L HN 0.576 nan 8.230 nan 0.000 0.429 763 Y N 3.702 123.849 120.300 -0.254 0.000 2.736 763 Y HA 0.143 4.515 4.550 -0.296 0.000 0.339 763 Y C 0.839 176.626 175.900 -0.189 0.000 1.301 763 Y CA -0.102 57.905 58.100 -0.155 0.000 1.676 763 Y CB -0.152 38.213 38.460 -0.158 0.000 1.725 763 Y HN 0.497 nan 8.280 nan 0.000 0.466 764 F N 1.957 121.788 119.950 -0.199 0.000 2.171 764 F HA -0.006 4.346 4.527 -0.292 0.000 0.300 764 F C 1.454 177.149 175.800 -0.176 0.000 1.090 764 F CA 1.232 59.103 58.000 -0.214 0.000 1.293 764 F CB -0.113 38.675 39.000 -0.352 0.000 1.013 764 F HN 0.388 nan 8.300 nan 0.000 0.486 765 A N -2.033 120.708 122.820 -0.132 0.000 2.601 765 A HA 0.471 4.614 4.320 -0.295 0.000 0.291 765 A C -2.159 175.098 177.584 -0.545 0.000 1.075 765 A CA -1.033 50.883 52.037 -0.201 0.000 0.671 765 A CB 0.198 19.162 19.000 -0.059 0.000 1.277 765 A HN -0.172 nan 8.150 nan 0.000 0.417 766 P HA -0.140 nan 4.420 nan 0.000 0.216 766 P C 0.377 177.548 177.300 -0.215 0.000 1.150 766 P CA 1.978 64.884 63.100 -0.323 0.000 0.843 766 P CB 0.098 31.791 31.700 -0.013 0.000 0.787 767 D N -1.726 118.604 120.400 -0.116 0.000 2.427 767 D HA 0.112 4.575 4.640 -0.295 0.000 0.224 767 D C 0.071 176.375 176.300 0.007 0.000 1.157 767 D CA -0.142 53.844 54.000 -0.024 0.000 0.828 767 D CB -0.314 40.500 40.800 0.024 0.000 0.974 767 D HN 0.083 nan 8.370 nan 0.000 0.498 768 L N 0.783 121.967 121.223 -0.066 0.000 2.420 768 L HA 0.260 4.423 4.340 -0.295 0.000 0.260 768 L C -1.627 175.285 176.870 0.070 0.000 1.508 768 L CA -0.575 54.260 54.840 -0.009 0.000 0.835 768 L CB 1.388 43.401 42.059 -0.077 0.000 1.018 768 L HN -0.200 nan 8.230 nan 0.000 0.520 769 V N 2.631 122.601 119.914 0.094 0.000 2.394 769 V HA 0.447 4.390 4.120 -0.295 0.000 0.282 769 V C -0.244 176.091 176.094 0.402 0.000 1.031 769 V CA -0.333 62.055 62.300 0.146 0.000 0.881 769 V CB 1.325 33.154 31.823 0.011 0.000 0.982 769 V HN 0.259 nan 8.190 nan 0.000 0.451 770 F N 5.106 125.145 119.950 0.149 0.000 2.405 770 F HA 0.463 4.812 4.527 -0.297 0.000 0.355 770 F C 0.609 176.477 175.800 0.113 0.000 1.121 770 F CA -1.322 56.769 58.000 0.152 0.000 1.112 770 F CB 1.139 40.311 39.000 0.288 0.000 1.126 770 F HN 0.678 nan 8.300 nan 0.000 0.481 771 N N 1.551 120.365 118.700 0.190 0.000 2.491 771 N HA 0.193 4.756 4.740 -0.295 0.000 0.279 771 N C 0.633 176.244 175.510 0.168 0.000 1.236 771 N CA -0.596 52.547 53.050 0.154 0.000 0.982 771 N CB 0.413 38.971 38.487 0.118 0.000 1.194 771 N HN 0.445 nan 8.380 nan 0.000 0.582 772 E N -1.082 119.226 120.200 0.180 0.000 2.153 772 E HA -0.229 3.944 4.350 -0.295 0.000 0.194 772 E C 1.093 177.848 176.600 0.258 0.000 0.988 772 E CA 1.059 57.606 56.400 0.244 0.000 0.811 772 E CB -0.350 29.503 29.700 0.254 0.000 0.746 772 E HN 0.636 nan 8.360 nan 0.000 0.466 773 Y N 1.558 121.902 120.300 0.073 0.000 2.181 773 Y HA -0.186 4.187 4.550 -0.296 0.000 0.288 773 Y C 2.411 178.322 175.900 0.019 0.000 1.146 773 Y CA 1.688 59.807 58.100 0.031 0.000 1.164 773 Y CB -0.050 38.400 38.460 -0.017 0.000 0.982 773 Y HN -0.164 nan 8.280 nan 0.000 0.515 774 R N -0.588 119.869 120.500 -0.073 0.000 2.115 774 R HA -0.084 4.079 4.340 -0.295 0.000 0.226 774 R C 2.295 178.359 176.300 -0.394 0.000 1.100 774 R CA 1.497 57.327 56.100 -0.449 0.000 0.980 774 R CB -0.181 29.617 30.300 -0.836 0.000 0.875 774 R HN 0.405 nan 8.270 nan 0.000 0.445 775 M N -0.929 118.665 119.600 -0.009 0.000 2.159 775 M HA -0.206 4.097 4.480 -0.295 0.000 0.263 775 M C 2.204 178.673 176.300 0.282 0.000 1.063 775 M CA 1.450 56.895 55.300 0.243 0.000 1.110 775 M CB -0.384 32.360 32.600 0.241 0.000 1.374 775 M HN 0.302 nan 8.290 nan 0.000 0.411 776 H N 0.439 119.599 119.070 0.150 0.000 2.333 776 H HA -0.105 4.273 4.556 -0.296 0.000 0.302 776 H C 1.939 177.217 175.328 -0.083 0.000 1.075 776 H CA 1.625 57.694 56.048 0.036 0.000 1.348 776 H CB 0.128 29.827 29.762 -0.105 0.000 1.393 776 H HN 0.112 nan 8.280 nan 0.000 0.509 777 K N 0.911 121.250 120.400 -0.102 0.000 2.152 777 K HA -0.104 4.039 4.320 -0.295 0.000 0.206 777 K C 2.445 179.073 176.600 0.048 0.000 1.048 777 K CA 1.457 57.663 56.287 -0.134 0.000 0.933 777 K CB -0.242 32.073 32.500 -0.308 0.000 0.721 777 K HN 0.332 nan 8.250 nan 0.000 0.447 778 S N -0.098 115.635 115.700 0.055 0.000 2.481 778 S HA -0.057 4.236 4.470 -0.295 0.000 0.231 778 S C 0.515 175.332 174.600 0.360 0.000 0.996 778 S CA 0.565 58.902 58.200 0.229 0.000 0.942 778 S CB -0.330 62.995 63.200 0.208 0.000 0.768 778 S HN 0.393 nan 8.310 nan 0.000 0.520 779 R N -0.738 119.858 120.500 0.160 0.000 3.878 779 R HA -0.130 4.032 4.340 -0.295 0.000 0.330 779 R C -0.198 176.160 176.300 0.097 0.000 1.186 779 R CA 1.431 57.608 56.100 0.128 0.000 0.885 779 R CB -2.445 27.981 30.300 0.211 0.000 1.377 779 R HN 0.541 nan 8.270 nan 0.000 0.523 780 M N -1.122 118.453 119.600 -0.041 0.000 2.692 780 M HA 0.134 4.437 4.480 -0.295 0.000 0.372 780 M C 0.889 177.172 176.300 -0.028 0.000 1.192 780 M CA -0.211 54.934 55.300 -0.259 0.000 0.928 780 M CB 0.306 32.622 32.600 -0.473 0.000 1.366 780 M HN 0.147 nan 8.290 nan 0.000 0.517 781 Y N 1.944 122.225 120.300 -0.033 0.000 2.081 781 Y HA -0.359 4.014 4.550 -0.295 0.000 0.280 781 Y C 2.669 178.585 175.900 0.026 0.000 1.163 781 Y CA 2.699 60.813 58.100 0.023 0.000 1.135 781 Y CB -0.007 38.470 38.460 0.029 0.000 0.970 781 Y HN 0.453 nan 8.280 nan 0.000 0.498 782 S N -0.304 115.484 115.700 0.146 0.000 2.359 782 S HA -0.316 3.977 4.470 -0.295 0.000 0.224 782 S C 1.775 176.349 174.600 -0.044 0.000 1.035 782 S CA 1.613 59.851 58.200 0.063 0.000 1.018 782 S CB -0.806 62.455 63.200 0.101 0.000 0.876 782 S HN 0.591 nan 8.310 nan 0.000 0.448 783 Q N 0.641 120.411 119.800 -0.050 0.000 2.084 783 Q HA 0.015 4.178 4.340 -0.295 0.000 0.202 783 Q C 2.535 178.482 176.000 -0.089 0.000 0.978 783 Q CA 1.760 57.521 55.803 -0.069 0.000 0.844 783 Q CB -1.099 27.581 28.738 -0.097 0.000 0.898 783 Q HN 0.694 nan 8.270 nan 0.000 0.426 784 C N -0.746 118.490 119.300 -0.107 0.000 2.429 784 C HA -0.078 4.205 4.460 -0.295 0.000 0.277 784 C C 2.580 177.477 174.990 -0.156 0.000 1.262 784 C CA 0.536 59.495 59.018 -0.100 0.000 1.733 784 C CB -0.777 26.944 27.740 -0.032 0.000 2.010 784 C HN 0.351 nan 8.230 nan 0.000 0.483 785 V N 0.961 120.720 119.914 -0.258 0.000 2.490 785 V HA -0.210 3.733 4.120 -0.295 0.000 0.250 785 V C 2.505 178.558 176.094 -0.069 0.000 1.061 785 V CA 1.786 63.965 62.300 -0.201 0.000 1.064 785 V CB -0.693 30.979 31.823 -0.251 0.000 0.670 785 V HN 0.528 nan 8.190 nan 0.000 0.461 786 R N -0.574 119.886 120.500 -0.067 0.000 2.115 786 R HA -0.006 4.157 4.340 -0.295 0.000 0.226 786 R C 2.263 178.553 176.300 -0.016 0.000 1.100 786 R CA 1.303 57.381 56.100 -0.037 0.000 0.980 786 R CB -0.293 29.977 30.300 -0.050 0.000 0.875 786 R HN 0.445 nan 8.270 nan 0.000 0.445 787 M N 0.035 119.604 119.600 -0.053 0.000 2.319 787 M HA -0.059 4.244 4.480 -0.295 0.000 0.265 787 M C 2.361 178.618 176.300 -0.073 0.000 1.068 787 M CA 1.064 56.324 55.300 -0.067 0.000 1.118 787 M CB -0.161 32.364 32.600 -0.125 0.000 1.395 787 M HN 0.024 nan 8.290 nan 0.000 0.435 788 R N 0.034 120.492 120.500 -0.070 0.000 2.092 788 R HA -0.169 3.994 4.340 -0.295 0.000 0.231 788 R C 2.050 178.298 176.300 -0.087 0.000 1.119 788 R CA 1.506 57.560 56.100 -0.077 0.000 0.970 788 R CB -0.653 29.611 30.300 -0.059 0.000 0.864 788 R HN 0.462 nan 8.270 nan 0.000 0.440 789 H N 0.879 119.872 119.070 -0.127 0.000 2.389 789 H HA -0.080 4.290 4.556 -0.311 0.000 0.299 789 H C 2.022 177.205 175.328 -0.242 0.000 1.081 789 H CA 1.368 57.330 56.048 -0.143 0.000 1.345 789 H CB -0.105 29.639 29.762 -0.031 0.000 1.393 789 H HN 0.202 nan 8.280 nan 0.000 0.520 790 L N -0.075 121.143 121.223 -0.009 0.000 2.046 790 L HA -0.182 3.981 4.340 -0.295 0.000 0.208 790 L C 2.701 179.389 176.870 -0.304 0.000 1.077 790 L CA 1.626 56.383 54.840 -0.139 0.000 0.747 790 L CB -0.523 41.496 42.059 -0.066 0.000 0.896 790 L HN 0.248 nan 8.230 nan 0.000 0.432 791 S N -0.476 115.133 115.700 -0.151 0.000 2.370 791 S HA -0.276 4.017 4.470 -0.295 0.000 0.226 791 S C 1.821 176.256 174.600 -0.276 0.000 1.033 791 S CA 1.724 59.903 58.200 -0.036 0.000 1.011 791 S CB -0.140 63.026 63.200 -0.056 0.000 0.852 791 S HN 0.589 nan 8.310 nan 0.000 0.457 792 Q N 0.184 119.641 119.800 -0.572 0.000 2.167 792 Q HA -0.075 4.088 4.340 -0.295 0.000 0.202 792 Q C 2.208 177.377 176.000 -1.385 0.000 0.970 792 Q CA 1.186 56.332 55.803 -1.094 0.000 0.855 792 Q CB -0.197 27.586 28.738 -1.591 0.000 0.911 792 Q HN 0.600 nan 8.270 nan 0.000 0.438 793 E N 0.453 120.063 120.200 -0.983 0.000 2.118 793 E HA -0.178 3.995 4.350 -0.295 0.000 0.195 793 E C 1.777 178.069 176.600 -0.513 0.000 0.992 793 E CA 0.985 57.042 56.400 -0.572 0.000 0.804 793 E CB -0.202 29.256 29.700 -0.404 0.000 0.741 793 E HN 0.342 nan 8.360 nan 0.000 0.458 794 F N 0.777 120.387 119.950 -0.567 0.000 2.161 794 F HA -0.123 4.231 4.527 -0.288 0.000 0.300 794 F C 2.507 177.694 175.800 -1.022 0.000 1.089 794 F CA 1.424 59.029 58.000 -0.658 0.000 1.282 794 F CB -0.879 37.677 39.000 -0.741 0.000 1.010 794 F HN 0.076 nan 8.300 nan 0.000 0.485 795 G N -1.159 106.921 108.800 -1.200 0.000 2.395 795 G HA2 -0.173 3.610 3.960 -0.295 0.000 0.214 795 G HA3 -0.173 3.610 3.960 -0.295 0.000 0.214 795 G C 1.384 176.203 174.900 -0.135 0.000 1.177 795 G CA 0.382 45.028 45.100 -0.757 0.000 0.794 795 G HN 0.235 nan 8.290 nan 0.000 0.532 796 W N 0.962 122.156 121.300 -0.177 0.000 2.342 796 W HA 0.092 4.759 4.660 0.012 0.000 0.297 796 W C 2.231 178.710 176.519 -0.066 0.000 1.213 796 W CA 0.375 57.661 57.345 -0.097 0.000 1.251 796 W CB -1.057 28.336 29.460 -0.112 0.000 1.136 796 W HN 0.133 nan 8.180 nan 0.000 0.526 797 L N 0.160 121.460 121.223 0.127 0.000 2.591 797 L HA 0.035 4.198 4.340 -0.295 0.000 0.228 797 L C 0.755 177.679 176.870 0.090 0.000 1.133 797 L CA 0.321 55.218 54.840 0.095 0.000 0.880 797 L CB -0.850 41.245 42.059 0.060 0.000 1.033 797 L HN 0.008 nan 8.230 nan 0.000 0.450 798 Q N 0.542 120.386 119.800 0.074 0.000 2.451 798 Q HA -0.205 3.958 4.340 -0.295 0.000 0.305 798 Q C -0.095 176.000 176.000 0.158 0.000 1.345 798 Q CA 0.395 56.264 55.803 0.109 0.000 0.854 798 Q CB -1.708 27.100 28.738 0.116 0.000 1.162 798 Q HN 0.500 nan 8.270 nan 0.000 0.440 799 I N 1.477 122.162 120.570 0.192 0.000 2.668 799 I HA -0.022 3.971 4.170 -0.295 0.000 0.285 799 I C 1.474 177.807 176.117 0.359 0.000 1.168 799 I CA 0.618 62.095 61.300 0.295 0.000 1.424 799 I CB 0.406 38.684 38.000 0.463 0.000 1.377 799 I HN 0.171 nan 8.210 nan 0.000 0.560 800 T N 3.345 118.055 114.554 0.261 0.000 2.899 800 T HA 0.264 4.437 4.350 -0.295 0.000 0.284 800 T C -1.861 172.948 174.700 0.181 0.000 1.004 800 T CA -1.783 60.466 62.100 0.248 0.000 1.043 800 T CB 1.483 70.453 68.868 0.170 0.000 1.013 800 T HN 0.308 nan 8.240 nan 0.000 0.518 801 P HA -0.083 nan 4.420 nan 0.000 0.218 801 P C 1.456 178.770 177.300 0.024 0.000 1.148 801 P CA 1.006 64.137 63.100 0.052 0.000 0.822 801 P CB 0.060 31.875 31.700 0.192 0.000 0.784 802 Q N -0.444 119.402 119.800 0.077 0.000 2.083 802 Q HA -0.112 4.051 4.340 -0.295 0.000 0.198 802 Q C 2.057 178.110 176.000 0.088 0.000 0.969 802 Q CA 1.374 57.224 55.803 0.079 0.000 0.838 802 Q CB -0.799 27.996 28.738 0.096 0.000 0.900 802 Q HN 0.386 nan 8.270 nan 0.000 0.436 803 E N -0.343 119.921 120.200 0.107 0.000 2.077 803 E HA -0.176 3.997 4.350 -0.295 0.000 0.193 803 E C 1.599 178.273 176.600 0.124 0.000 0.989 803 E CA 0.895 57.375 56.400 0.133 0.000 0.800 803 E CB -0.216 29.579 29.700 0.160 0.000 0.746 803 E HN 0.305 nan 8.360 nan 0.000 0.452 804 F N 1.640 121.511 119.950 -0.132 0.000 2.095 804 F HA -0.209 4.139 4.527 -0.297 0.000 0.298 804 F C 1.861 177.605 175.800 -0.093 0.000 1.104 804 F CA 1.389 59.225 58.000 -0.273 0.000 1.232 804 F CB -0.272 37.992 39.000 -1.226 0.000 0.987 804 F HN -0.090 nan 8.300 nan 0.000 0.475 805 L N -0.677 120.355 121.223 -0.318 0.000 2.046 805 L HA -0.276 3.887 4.340 -0.295 0.000 0.208 805 L C 2.858 179.679 176.870 -0.081 0.000 1.077 805 L CA 1.501 56.170 54.840 -0.285 0.000 0.747 805 L CB -1.093 40.924 42.059 -0.070 0.000 0.896 805 L HN 0.425 nan 8.230 nan 0.000 0.432 806 C N -0.000 119.341 119.300 0.068 0.000 2.440 806 C HA -0.130 4.153 4.460 -0.295 0.000 0.278 806 C C 2.891 177.999 174.990 0.196 0.000 1.295 806 C CA 0.616 59.787 59.018 0.255 0.000 1.738 806 C CB -0.458 27.476 27.740 0.323 0.000 1.987 806 C HN 0.446 nan 8.230 nan 0.000 0.492 807 M N 0.259 119.911 119.600 0.086 0.000 2.117 807 M HA -0.150 4.153 4.480 -0.295 0.000 0.262 807 M C 2.300 178.497 176.300 -0.172 0.000 1.065 807 M CA 1.953 57.254 55.300 0.001 0.000 1.114 807 M CB -0.484 32.171 32.600 0.091 0.000 1.361 807 M HN 0.364 nan 8.290 nan 0.000 0.408 808 K N 0.511 120.800 120.400 -0.185 0.000 2.057 808 K HA -0.119 4.024 4.320 -0.295 0.000 0.207 808 K C 1.931 178.541 176.600 0.016 0.000 1.049 808 K CA 1.453 57.611 56.287 -0.216 0.000 0.931 808 K CB -0.098 32.178 32.500 -0.374 0.000 0.714 808 K HN 0.273 nan 8.250 nan 0.000 0.440 809 A N 1.341 124.275 122.820 0.190 0.000 1.902 809 A HA -0.153 3.990 4.320 -0.295 0.000 0.217 809 A C 2.110 179.693 177.584 -0.001 0.000 1.181 809 A CA 1.227 53.410 52.037 0.242 0.000 0.623 809 A CB -0.665 18.569 19.000 0.389 0.000 0.818 809 A HN 0.410 nan 8.150 nan 0.000 0.443 810 L N -0.621 120.681 121.223 0.132 0.000 2.131 810 L HA -0.139 4.023 4.340 -0.295 0.000 0.210 810 L C 2.421 179.302 176.870 0.018 0.000 1.092 810 L CA 1.048 55.986 54.840 0.164 0.000 0.759 810 L CB -0.261 41.929 42.059 0.219 0.000 0.903 810 L HN 0.437 nan 8.230 nan 0.000 0.435 811 L N -0.768 120.401 121.223 -0.090 0.000 2.127 811 L HA -0.265 3.898 4.340 -0.295 0.000 0.211 811 L C 2.464 179.266 176.870 -0.114 0.000 1.089 811 L CA 0.715 55.478 54.840 -0.129 0.000 0.757 811 L CB -0.298 41.632 42.059 -0.216 0.000 0.899 811 L HN 0.320 nan 8.230 nan 0.000 0.434 812 L N -0.594 120.484 121.223 -0.242 0.000 2.131 812 L HA -0.156 4.007 4.340 -0.295 0.000 0.210 812 L C 0.970 177.589 176.870 -0.419 0.000 1.092 812 L CA 1.763 56.359 54.840 -0.406 0.000 0.759 812 L CB -0.322 41.261 42.059 -0.792 0.000 0.903 812 L HN 0.051 nan 8.230 nan 0.000 0.435 813 F N -1.048 118.945 119.950 0.072 0.000 2.983 813 F HA 0.358 4.708 4.527 -0.296 0.000 0.307 813 F C 1.293 177.216 175.800 0.205 0.000 1.218 813 F CA -0.243 57.839 58.000 0.136 0.000 1.323 813 F CB -0.494 38.322 39.000 -0.305 0.000 0.989 813 F HN -0.090 nan 8.300 nan 0.000 0.509 814 S N 0.781 116.623 115.700 0.237 0.000 2.846 814 S HA 0.393 4.686 4.470 -0.295 0.000 0.249 814 S C -0.034 174.577 174.600 0.019 0.000 1.028 814 S CA -0.176 58.077 58.200 0.088 0.000 1.043 814 S CB 0.321 63.499 63.200 -0.036 0.000 0.990 814 S HN 0.379 nan 8.310 nan 0.000 0.564 815 I N 2.119 122.745 120.570 0.094 0.000 2.627 815 I HA 0.529 4.522 4.170 -0.295 0.000 0.288 815 I C -1.888 174.199 176.117 -0.049 0.000 1.202 815 I CA -1.024 60.266 61.300 -0.016 0.000 1.050 815 I CB 1.303 39.302 38.000 -0.001 0.000 1.264 815 I HN 0.205 nan 8.210 nan 0.000 0.429 816 I N 4.409 124.873 120.570 -0.177 0.000 3.095 816 I HA 0.744 4.737 4.170 -0.295 0.000 0.310 816 I C -2.917 173.026 176.117 -0.291 0.000 1.196 816 I CA -2.655 58.485 61.300 -0.267 0.000 0.985 816 I CB 2.065 39.815 38.000 -0.417 0.000 1.250 816 I HN 0.222 nan 8.210 nan 0.000 0.446 817 P HA 0.174 nan 4.420 nan 0.000 0.276 817 P C 0.838 178.043 177.300 -0.159 0.000 1.230 817 P CA -0.347 62.618 63.100 -0.226 0.000 0.776 817 P CB 1.296 32.910 31.700 -0.144 0.000 0.888 818 V N 2.003 121.837 119.914 -0.134 0.000 2.469 818 V HA -0.205 3.738 4.120 -0.295 0.000 0.251 818 V C 1.169 177.215 176.094 -0.081 0.000 1.064 818 V CA 1.935 64.178 62.300 -0.095 0.000 1.066 818 V CB -0.882 30.894 31.823 -0.078 0.000 0.667 818 V HN 0.550 nan 8.190 nan 0.000 0.461 819 D N 0.196 120.548 120.400 -0.080 0.000 2.336 819 D HA 0.308 4.771 4.640 -0.295 0.000 0.229 819 D C 1.084 177.341 176.300 -0.072 0.000 1.061 819 D CA 1.050 55.010 54.000 -0.066 0.000 0.875 819 D CB -0.143 40.623 40.800 -0.056 0.000 0.904 819 D HN 0.521 nan 8.370 nan 0.000 0.525 820 G N 0.124 108.870 108.800 -0.090 0.000 2.755 820 G HA2 -0.234 3.549 3.960 -0.295 0.000 0.686 820 G HA3 -0.234 3.549 3.960 -0.295 0.000 0.686 820 G C -0.303 174.534 174.900 -0.104 0.000 1.427 820 G CA -0.758 44.281 45.100 -0.102 0.000 0.873 820 G HN 0.220 nan 8.290 nan 0.000 0.580 821 L N 1.377 122.524 121.223 -0.126 0.000 2.468 821 L HA 0.349 4.512 4.340 -0.295 0.000 0.254 821 L C 2.007 178.805 176.870 -0.120 0.000 1.171 821 L CA -1.081 53.690 54.840 -0.116 0.000 0.809 821 L CB 0.452 42.431 42.059 -0.134 0.000 1.155 821 L HN 0.583 nan 8.230 nan 0.000 0.473 822 K N 0.493 120.797 120.400 -0.160 0.000 2.113 822 K HA -0.131 4.012 4.320 -0.295 0.000 0.208 822 K C 0.566 177.061 176.600 -0.175 0.000 1.047 822 K CA 1.352 57.491 56.287 -0.247 0.000 0.928 822 K CB -0.334 31.814 32.500 -0.587 0.000 0.716 822 K HN 0.449 nan 8.250 nan 0.000 0.446 823 N N 0.627 119.261 118.700 -0.110 0.000 2.690 823 N HA 0.011 4.574 4.740 -0.295 0.000 0.255 823 N C 0.332 175.793 175.510 -0.080 0.000 1.195 823 N CA 0.028 52.992 53.050 -0.143 0.000 0.790 823 N CB 1.297 39.685 38.487 -0.165 0.000 1.216 823 N HN -0.126 nan 8.380 nan 0.000 0.528 824 Q N 2.214 121.965 119.800 -0.081 0.000 2.135 824 Q HA -0.025 4.138 4.340 -0.295 0.000 0.204 824 Q C 1.215 177.249 176.000 0.058 0.000 0.981 824 Q CA 1.822 57.622 55.803 -0.006 0.000 0.856 824 Q CB 0.252 28.966 28.738 -0.040 0.000 0.902 824 Q HN 0.479 nan 8.270 nan 0.000 0.425 825 K N -0.826 119.533 120.400 -0.069 0.000 2.032 825 K HA -0.148 3.995 4.320 -0.295 0.000 0.209 825 K C 1.821 178.473 176.600 0.086 0.000 1.048 825 K CA 1.432 57.688 56.287 -0.051 0.000 0.927 825 K CB -0.273 32.120 32.500 -0.178 0.000 0.712 825 K HN 0.208 nan 8.250 nan 0.000 0.441 826 F N 0.116 120.100 119.950 0.057 0.000 2.171 826 F HA -0.137 4.213 4.527 -0.296 0.000 0.300 826 F C 2.151 177.964 175.800 0.022 0.000 1.090 826 F CA 0.501 58.517 58.000 0.026 0.000 1.293 826 F CB -0.970 38.045 39.000 0.026 0.000 1.013 826 F HN -0.011 nan 8.300 nan 0.000 0.486 827 F N 1.363 121.387 119.950 0.122 0.000 2.146 827 F HA -0.179 4.171 4.527 -0.296 0.000 0.298 827 F C 2.091 177.888 175.800 -0.005 0.000 1.096 827 F CA 1.615 59.636 58.000 0.035 0.000 1.275 827 F CB -0.401 38.634 39.000 0.057 0.000 1.008 827 F HN -0.165 nan 8.300 nan 0.000 0.480 828 D N 0.320 120.831 120.400 0.186 0.000 2.144 828 D HA -0.174 4.289 4.640 -0.295 0.000 0.199 828 D C 2.183 178.448 176.300 -0.058 0.000 0.984 828 D CA 1.136 55.175 54.000 0.065 0.000 0.834 828 D CB -0.411 40.456 40.800 0.113 0.000 0.955 828 D HN 0.350 nan 8.370 nan 0.000 0.465 829 E N 0.364 120.553 120.200 -0.018 0.000 2.047 829 E HA -0.118 4.055 4.350 -0.295 0.000 0.191 829 E C 2.170 178.695 176.600 -0.125 0.000 0.987 829 E CA 0.246 56.625 56.400 -0.035 0.000 0.799 829 E CB -0.313 29.409 29.700 0.037 0.000 0.752 829 E HN 0.182 nan 8.360 nan 0.000 0.449 830 L N 1.445 122.535 121.223 -0.220 0.000 2.046 830 L HA -0.140 4.023 4.340 -0.295 0.000 0.208 830 L C 2.603 179.241 176.870 -0.387 0.000 1.077 830 L CA 1.791 56.430 54.840 -0.335 0.000 0.747 830 L CB -0.485 41.243 42.059 -0.551 0.000 0.896 830 L HN 0.012 nan 8.230 nan 0.000 0.432 831 R N -0.803 119.357 120.500 -0.567 0.000 2.081 831 R HA -0.222 3.941 4.340 -0.295 0.000 0.235 831 R C 2.364 178.616 176.300 -0.080 0.000 1.131 831 R CA 2.073 57.949 56.100 -0.373 0.000 0.960 831 R CB -0.408 29.629 30.300 -0.438 0.000 0.856 831 R HN 0.473 nan 8.270 nan 0.000 0.436 832 M N 0.628 120.176 119.600 -0.087 0.000 2.117 832 M HA -0.184 4.119 4.480 -0.295 0.000 0.262 832 M C 1.323 177.602 176.300 -0.035 0.000 1.065 832 M CA 2.074 57.361 55.300 -0.022 0.000 1.114 832 M CB -0.184 32.398 32.600 -0.030 0.000 1.361 832 M HN 0.293 nan 8.290 nan 0.000 0.408 833 N N -1.117 117.534 118.700 -0.081 0.000 2.166 833 N HA -0.195 4.368 4.740 -0.295 0.000 0.186 833 N C 1.411 176.779 175.510 -0.236 0.000 1.019 833 N CA 1.511 54.465 53.050 -0.161 0.000 0.856 833 N CB -0.206 38.169 38.487 -0.187 0.000 0.993 833 N HN 0.395 nan 8.380 nan 0.000 0.426 834 Y N 1.099 121.310 120.300 -0.147 0.000 2.293 834 Y HA -0.005 4.367 4.550 -0.296 0.000 0.291 834 Y C 2.043 177.939 175.900 -0.006 0.000 1.137 834 Y CA 0.707 58.769 58.100 -0.063 0.000 1.202 834 Y CB -0.009 38.508 38.460 0.095 0.000 0.990 834 Y HN 0.066 nan 8.280 nan 0.000 0.537 835 I N -0.357 120.311 120.570 0.163 0.000 2.315 835 I HA -0.281 3.712 4.170 -0.295 0.000 0.248 835 I C 2.092 178.252 176.117 0.073 0.000 1.117 835 I CA 1.060 62.481 61.300 0.201 0.000 1.404 835 I CB -0.252 37.904 38.000 0.260 0.000 1.071 835 I HN 0.112 nan 8.210 nan 0.000 0.419 836 K N 0.715 121.091 120.400 -0.040 0.000 2.097 836 K HA -0.147 3.996 4.320 -0.295 0.000 0.206 836 K C 1.881 178.383 176.600 -0.164 0.000 1.049 836 K CA 1.159 57.381 56.287 -0.109 0.000 0.933 836 K CB -0.358 32.055 32.500 -0.145 0.000 0.717 836 K HN 0.332 nan 8.250 nan 0.000 0.442 837 E N 0.887 120.908 120.200 -0.298 0.000 2.150 837 E HA -0.145 4.028 4.350 -0.295 0.000 0.193 837 E C 2.025 178.549 176.600 -0.127 0.000 0.985 837 E CA 0.491 56.635 56.400 -0.427 0.000 0.814 837 E CB -0.210 28.807 29.700 -1.139 0.000 0.752 837 E HN 0.106 nan 8.360 nan 0.000 0.466 838 L N 1.765 122.990 121.223 0.002 0.000 2.072 838 L HA -0.122 4.041 4.340 -0.295 0.000 0.205 838 L C 1.537 178.475 176.870 0.113 0.000 1.079 838 L CA 1.756 56.668 54.840 0.120 0.000 0.752 838 L CB -0.461 41.717 42.059 0.199 0.000 0.906 838 L HN -0.116 nan 8.230 nan 0.000 0.436 839 D N -0.313 120.125 120.400 0.065 0.000 2.116 839 D HA -0.205 4.257 4.640 -0.295 0.000 0.193 839 D C 2.321 178.624 176.300 0.004 0.000 0.998 839 D CA 1.360 55.364 54.000 0.006 0.000 0.836 839 D CB -0.066 40.683 40.800 -0.086 0.000 0.951 839 D HN 0.344 nan 8.370 nan 0.000 0.449 840 R N 0.020 120.508 120.500 -0.020 0.000 2.081 840 R HA -0.081 4.082 4.340 -0.295 0.000 0.235 840 R C 2.311 178.628 176.300 0.028 0.000 1.131 840 R CA 0.639 56.730 56.100 -0.014 0.000 0.960 840 R CB -0.131 30.140 30.300 -0.048 0.000 0.856 840 R HN 0.184 nan 8.270 nan 0.000 0.436 841 I N 1.006 121.609 120.570 0.055 0.000 2.179 841 I HA -0.256 3.737 4.170 -0.295 0.000 0.242 841 I C 2.321 178.488 176.117 0.084 0.000 1.088 841 I CA 1.490 62.842 61.300 0.087 0.000 1.357 841 I CB -0.870 37.204 38.000 0.123 0.000 1.051 841 I HN 0.176 nan 8.210 nan 0.000 0.409 842 I N 0.423 121.047 120.570 0.091 0.000 2.226 842 I HA -0.197 3.796 4.170 -0.295 0.000 0.245 842 I C 1.734 177.891 176.117 0.068 0.000 1.100 842 I CA 0.621 61.979 61.300 0.095 0.000 1.374 842 I CB -0.369 37.707 38.000 0.127 0.000 1.057 842 I HN 0.114 nan 8.210 nan 0.000 0.413 853 S N 1.138 116.888 115.700 0.084 0.000 2.359 853 S HA -0.242 4.051 4.470 -0.295 0.000 0.224 853 S C 1.786 176.499 174.600 0.188 0.000 1.035 853 S CA 1.971 60.244 58.200 0.122 0.000 1.018 853 S CB -0.386 62.855 63.200 0.068 0.000 0.876 853 S HN 0.605 nan 8.310 nan 0.000 0.448 854 R N 0.763 121.340 120.500 0.127 0.000 2.096 854 R HA -0.060 4.103 4.340 -0.295 0.000 0.235 854 R C 2.407 178.823 176.300 0.193 0.000 1.127 854 R CA 1.245 57.424 56.100 0.133 0.000 0.968 854 R CB -0.078 30.265 30.300 0.070 0.000 0.861 854 R HN 0.095 nan 8.270 nan 0.000 0.440 855 R N -0.109 120.494 120.500 0.172 0.000 2.073 855 R HA -0.089 4.074 4.340 -0.295 0.000 0.229 855 R C 1.865 178.273 176.300 0.179 0.000 1.120 855 R CA 1.438 57.634 56.100 0.160 0.000 0.967 855 R CB -0.923 29.460 30.300 0.137 0.000 0.862 855 R HN 0.259 nan 8.270 nan 0.000 0.436 856 F N -0.101 119.889 119.950 0.067 0.000 2.171 856 F HA -0.192 4.160 4.527 -0.293 0.000 0.300 856 F C 1.836 177.661 175.800 0.041 0.000 1.090 856 F CA 1.581 59.590 58.000 0.016 0.000 1.293 856 F CB -0.543 38.457 39.000 -0.000 0.000 1.013 856 F HN 0.158 nan 8.300 nan 0.000 0.486 857 Y N 1.115 121.479 120.300 0.107 0.000 2.145 857 Y HA -0.275 4.092 4.550 -0.305 0.000 0.286 857 Y C 2.497 178.381 175.900 -0.027 0.000 1.145 857 Y CA 2.279 60.421 58.100 0.070 0.000 1.148 857 Y CB -0.712 37.809 38.460 0.103 0.000 0.981 857 Y HN 0.177 nan 8.280 nan 0.000 0.507 858 Q N -0.102 119.750 119.800 0.087 0.000 2.061 858 Q HA -0.202 3.961 4.340 -0.295 0.000 0.204 858 Q C 2.330 178.267 176.000 -0.105 0.000 0.984 858 Q CA 2.139 57.938 55.803 -0.005 0.000 0.846 858 Q CB -0.323 28.466 28.738 0.085 0.000 0.902 858 Q HN 0.511 nan 8.270 nan 0.000 0.421 859 L N 0.395 121.548 121.223 -0.117 0.000 2.056 859 L HA -0.156 4.007 4.340 -0.295 0.000 0.207 859 L C 2.742 179.455 176.870 -0.261 0.000 1.078 859 L CA 1.641 56.396 54.840 -0.142 0.000 0.749 859 L CB -1.160 40.825 42.059 -0.124 0.000 0.901 859 L HN 0.429 nan 8.230 nan 0.000 0.433 860 T N -2.829 111.423 114.554 -0.503 0.000 2.867 860 T HA -0.184 3.988 4.350 -0.295 0.000 0.268 860 T C 1.866 176.503 174.700 -0.104 0.000 1.057 860 T CA 0.973 62.740 62.100 -0.555 0.000 1.136 860 T CB -0.120 68.082 68.868 -1.109 0.000 0.874 860 T HN 0.005 nan 8.240 nan 0.000 0.466 861 K N 0.804 121.092 120.400 -0.187 0.000 2.057 861 K HA 0.163 4.306 4.320 -0.295 0.000 0.206 861 K C 2.038 178.595 176.600 -0.070 0.000 1.050 861 K CA 0.705 56.865 56.287 -0.211 0.000 0.935 861 K CB -0.865 31.355 32.500 -0.468 0.000 0.715 861 K HN 0.314 nan 8.250 nan 0.000 0.439 862 L N 0.517 121.698 121.223 -0.069 0.000 2.046 862 L HA -0.070 4.093 4.340 -0.295 0.000 0.208 862 L C 1.823 178.713 176.870 0.034 0.000 1.077 862 L CA 1.546 56.379 54.840 -0.013 0.000 0.747 862 L CB -0.385 41.668 42.059 -0.010 0.000 0.896 862 L HN 0.200 nan 8.230 nan 0.000 0.432 863 L N -0.739 120.491 121.223 0.012 0.000 2.042 863 L HA -0.247 3.916 4.340 -0.295 0.000 0.210 863 L C 2.217 179.126 176.870 0.065 0.000 1.076 863 L CA 1.415 56.246 54.840 -0.015 0.000 0.749 863 L CB -0.795 41.272 42.059 0.013 0.000 0.893 863 L HN 0.273 nan 8.230 nan 0.000 0.432 864 D N -0.494 120.006 120.400 0.167 0.000 2.144 864 D HA -0.166 4.297 4.640 -0.295 0.000 0.199 864 D C 2.390 178.828 176.300 0.231 0.000 0.984 864 D CA 1.613 55.782 54.000 0.282 0.000 0.834 864 D CB -0.125 40.898 40.800 0.371 0.000 0.955 864 D HN 0.337 nan 8.370 nan 0.000 0.465 865 S N -0.319 115.455 115.700 0.123 0.000 2.442 865 S HA -0.104 4.189 4.470 -0.295 0.000 0.236 865 S C 2.087 176.737 174.600 0.082 0.000 1.007 865 S CA 0.676 58.926 58.200 0.084 0.000 0.965 865 S CB -0.443 62.780 63.200 0.037 0.000 0.773 865 S HN 0.093 nan 8.310 nan 0.000 0.504 866 V N 1.782 121.745 119.914 0.081 0.000 2.427 866 V HA -0.140 3.803 4.120 -0.295 0.000 0.248 866 V C 2.995 179.113 176.094 0.039 0.000 1.051 866 V CA 1.662 64.001 62.300 0.064 0.000 1.048 866 V CB -0.833 31.017 31.823 0.045 0.000 0.666 866 V HN 0.453 nan 8.190 nan 0.000 0.456 867 Q N -0.267 119.565 119.800 0.053 0.000 2.045 867 Q HA -0.190 3.973 4.340 -0.295 0.000 0.206 867 Q C 0.397 176.452 176.000 0.092 0.000 0.991 867 Q CA 2.220 58.048 55.803 0.042 0.000 0.851 867 Q CB -2.073 26.648 28.738 -0.028 0.000 0.911 867 Q HN 0.512 nan 8.270 nan 0.000 0.418 868 P HA -0.081 nan 4.420 nan 0.000 0.218 868 P C 1.380 178.707 177.300 0.045 0.000 1.149 868 P CA 0.992 64.152 63.100 0.100 0.000 0.817 868 P CB -0.119 31.630 31.700 0.081 0.000 0.785 869 I N -0.692 119.891 120.570 0.022 0.000 2.233 869 I HA -0.200 3.793 4.170 -0.295 0.000 0.243 869 I C 2.336 178.422 176.117 -0.052 0.000 1.093 869 I CA 1.328 62.621 61.300 -0.012 0.000 1.380 869 I CB -0.898 37.093 38.000 -0.015 0.000 1.067 869 I HN -0.097 nan 8.210 nan 0.000 0.413 870 A N 0.858 123.627 122.820 -0.085 0.000 1.940 870 A HA -0.271 3.872 4.320 -0.295 0.000 0.219 870 A C 2.330 179.770 177.584 -0.240 0.000 1.176 870 A CA 1.967 53.863 52.037 -0.235 0.000 0.631 870 A CB -0.557 18.304 19.000 -0.231 0.000 0.814 870 A HN 0.279 nan 8.150 nan 0.000 0.446 871 R N 0.324 120.812 120.500 -0.021 0.000 2.073 871 R HA -0.118 4.045 4.340 -0.295 0.000 0.234 871 R C 1.953 178.319 176.300 0.110 0.000 1.134 871 R CA 2.157 58.323 56.100 0.110 0.000 0.952 871 R CB -0.580 29.788 30.300 0.113 0.000 0.850 871 R HN 0.691 nan 8.270 nan 0.000 0.433 872 E N -0.210 120.030 120.200 0.068 0.000 2.110 872 E HA -0.163 4.010 4.350 -0.295 0.000 0.193 872 E C 1.990 178.667 176.600 0.130 0.000 0.988 872 E CA 1.321 57.777 56.400 0.094 0.000 0.804 872 E CB -0.106 29.628 29.700 0.057 0.000 0.745 872 E HN 0.333 nan 8.360 nan 0.000 0.458 873 L N -0.185 121.068 121.223 0.051 0.000 2.109 873 L HA -0.161 4.001 4.340 -0.295 0.000 0.207 873 L C 2.281 179.281 176.870 0.217 0.000 1.086 873 L CA 1.155 56.041 54.840 0.077 0.000 0.760 873 L CB -0.422 41.590 42.059 -0.080 0.000 0.910 873 L HN 0.219 nan 8.230 nan 0.000 0.437 874 H N -1.240 117.919 119.070 0.148 0.000 2.319 874 H HA -0.247 4.133 4.556 -0.294 0.000 0.299 874 H C 2.355 177.820 175.328 0.229 0.000 1.092 874 H CA 1.345 57.496 56.048 0.172 0.000 1.302 874 H CB 0.239 30.069 29.762 0.113 0.000 1.373 874 H HN 0.199 nan 8.280 nan 0.000 0.497 875 Q N 0.554 120.554 119.800 0.333 0.000 2.084 875 Q HA -0.171 3.992 4.340 -0.295 0.000 0.202 875 Q C 2.058 178.266 176.000 0.347 0.000 0.978 875 Q CA 1.690 57.663 55.803 0.283 0.000 0.844 875 Q CB -0.481 28.379 28.738 0.205 0.000 0.898 875 Q HN 0.506 nan 8.270 nan 0.000 0.426 876 F N 0.058 120.131 119.950 0.206 0.000 2.102 876 F HA -0.152 4.200 4.527 -0.293 0.000 0.298 876 F C 1.903 177.847 175.800 0.240 0.000 1.105 876 F CA 2.037 60.156 58.000 0.197 0.000 1.239 876 F CB -0.650 38.444 39.000 0.157 0.000 0.991 876 F HN 0.048 nan 8.300 nan 0.000 0.474 877 T N 0.884 115.684 114.554 0.410 0.000 2.746 877 T HA -0.217 3.956 4.350 -0.295 0.000 0.267 877 T C 1.654 176.488 174.700 0.224 0.000 1.039 877 T CA 1.646 63.955 62.100 0.347 0.000 1.142 877 T CB -0.793 68.350 68.868 0.459 0.000 0.866 877 T HN 0.410 nan 8.240 nan 0.000 0.444 878 F N 2.559 122.576 119.950 0.112 0.000 2.075 878 F HA -0.133 4.216 4.527 -0.295 0.000 0.297 878 F C 1.922 177.704 175.800 -0.031 0.000 1.113 878 F CA 1.446 59.467 58.000 0.035 0.000 1.218 878 F CB -0.377 38.655 39.000 0.054 0.000 0.984 878 F HN 0.024 nan 8.300 nan 0.000 0.472 879 D N 0.483 120.899 120.400 0.028 0.000 2.149 879 D HA -0.181 4.282 4.640 -0.295 0.000 0.198 879 D C 2.215 178.387 176.300 -0.213 0.000 0.990 879 D CA 1.369 55.303 54.000 -0.111 0.000 0.839 879 D CB -0.637 40.165 40.800 0.003 0.000 0.948 879 D HN 0.326 nan 8.370 nan 0.000 0.460 880 L N 0.521 121.609 121.223 -0.226 0.000 2.056 880 L HA -0.063 4.100 4.340 -0.295 0.000 0.207 880 L C 2.068 178.896 176.870 -0.069 0.000 1.078 880 L CA 1.153 55.922 54.840 -0.119 0.000 0.749 880 L CB -0.686 41.301 42.059 -0.121 0.000 0.901 880 L HN 0.003 nan 8.230 nan 0.000 0.433 881 L N -0.630 120.407 121.223 -0.310 0.000 2.017 881 L HA -0.189 3.974 4.340 -0.295 0.000 0.208 881 L C 2.326 178.934 176.870 -0.436 0.000 1.073 881 L CA 1.742 56.116 54.840 -0.776 0.000 0.745 881 L CB -0.669 40.857 42.059 -0.889 0.000 0.894 881 L HN 0.218 nan 8.230 nan 0.000 0.432 882 I N 0.560 120.873 120.570 -0.427 0.000 2.335 882 I HA -0.261 3.732 4.170 -0.295 0.000 0.251 882 I C 2.122 178.209 176.117 -0.051 0.000 1.129 882 I CA 1.831 62.953 61.300 -0.297 0.000 1.402 882 I CB -1.246 36.509 38.000 -0.409 0.000 1.069 882 I HN 0.577 nan 8.210 nan 0.000 0.424 883 K N 0.258 120.614 120.400 -0.074 0.000 2.387 883 K HA 0.155 4.298 4.320 -0.295 0.000 0.203 883 K C 1.654 178.207 176.600 -0.078 0.000 1.030 883 K CA 0.518 56.747 56.287 -0.096 0.000 1.099 883 K CB 0.032 32.461 32.500 -0.119 0.000 0.863 883 K HN 0.127 nan 8.250 nan 0.000 0.529 884 S N 2.366 118.112 115.700 0.077 0.000 2.380 884 S HA -0.292 4.001 4.470 -0.295 0.000 0.229 884 S C 2.029 176.720 174.600 0.152 0.000 1.043 884 S CA 1.548 59.859 58.200 0.185 0.000 1.038 884 S CB -1.115 62.246 63.200 0.267 0.000 0.872 884 S HN 0.698 nan 8.310 nan 0.000 0.456 885 H N 0.525 119.616 119.070 0.036 0.000 2.545 885 H HA 0.164 4.542 4.556 -0.295 0.000 0.282 885 H C 1.548 176.896 175.328 0.035 0.000 1.020 885 H CA 1.126 57.193 56.048 0.032 0.000 1.243 885 H CB -0.522 29.244 29.762 0.006 0.000 1.377 885 H HN 0.403 nan 8.280 nan 0.000 0.581 886 M N 1.125 120.499 119.600 -0.378 0.000 2.492 886 M HA 0.075 4.378 4.480 -0.295 0.000 0.255 886 M C 1.530 177.787 176.300 -0.072 0.000 1.139 886 M CA 0.413 55.559 55.300 -0.256 0.000 1.096 886 M CB 0.435 32.827 32.600 -0.346 0.000 1.360 886 M HN 0.282 nan 8.290 nan 0.000 0.480 887 V N -4.016 115.903 119.914 0.008 0.000 3.380 887 V HA 0.344 4.287 4.120 -0.295 0.000 0.307 887 V C 0.599 176.780 176.094 0.145 0.000 1.434 887 V CA -0.182 62.189 62.300 0.119 0.000 1.075 887 V CB -0.126 31.854 31.823 0.262 0.000 0.954 887 V HN 0.386 nan 8.190 nan 0.000 0.444 888 S N -0.367 115.390 115.700 0.095 0.000 3.698 888 S HA -0.132 4.161 4.470 -0.295 0.000 0.338 888 S C 0.162 174.801 174.600 0.064 0.000 1.089 888 S CA 0.775 59.024 58.200 0.081 0.000 0.991 888 S CB -1.709 61.533 63.200 0.069 0.000 0.909 888 S HN 0.742 nan 8.310 nan 0.000 0.485 889 V N 1.906 121.872 119.914 0.087 0.000 2.394 889 V HA 0.364 4.307 4.120 -0.295 0.000 0.282 889 V C 0.160 176.301 176.094 0.078 0.000 1.031 889 V CA -0.778 61.533 62.300 0.018 0.000 0.881 889 V CB 1.729 33.557 31.823 0.009 0.000 0.982 889 V HN 0.264 nan 8.190 nan 0.000 0.451 890 D N 4.111 124.495 120.400 -0.026 0.000 2.225 890 D HA 0.449 4.911 4.640 -0.295 0.000 0.248 890 D C -0.733 175.528 176.300 -0.066 0.000 1.096 890 D CA 0.159 54.175 54.000 0.028 0.000 0.863 890 D CB 1.327 42.128 40.800 0.002 0.000 1.156 890 D HN 0.266 nan 8.370 nan 0.000 0.450 891 F N 2.207 122.170 119.950 0.021 0.000 2.449 891 F HA 0.330 4.680 4.527 -0.296 0.000 0.342 891 F C -1.768 174.047 175.800 0.024 0.000 1.127 891 F CA -2.013 56.005 58.000 0.030 0.000 0.975 891 F CB 1.536 40.555 39.000 0.033 0.000 1.146 891 F HN 0.017 nan 8.300 nan 0.000 0.444 892 P HA 0.028 nan 4.420 nan 0.000 0.269 892 P C 0.925 178.288 177.300 0.104 0.000 1.209 892 P CA -0.063 63.095 63.100 0.096 0.000 0.776 892 P CB 0.765 32.500 31.700 0.058 0.000 0.876 893 E N 2.720 122.957 120.200 0.060 0.000 2.068 893 E HA -0.313 3.860 4.350 -0.295 0.000 0.207 893 E C 1.544 178.158 176.600 0.024 0.000 1.032 893 E CA 1.656 58.079 56.400 0.038 0.000 0.839 893 E CB -0.260 29.450 29.700 0.016 0.000 0.758 893 E HN 0.438 nan 8.360 nan 0.000 0.457 894 M N -0.463 119.138 119.600 0.001 0.000 2.149 894 M HA -0.197 4.106 4.480 -0.295 0.000 0.261 894 M C 1.959 178.231 176.300 -0.046 0.000 1.064 894 M CA 1.454 56.731 55.300 -0.039 0.000 1.102 894 M CB 0.033 32.591 32.600 -0.070 0.000 1.369 894 M HN 0.252 nan 8.290 nan 0.000 0.408 895 M N -0.091 119.520 119.600 0.019 0.000 2.156 895 M HA -0.019 4.284 4.480 -0.295 0.000 0.264 895 M C 2.476 178.867 176.300 0.151 0.000 1.067 895 M CA 1.667 57.023 55.300 0.094 0.000 1.131 895 M CB -1.811 30.939 32.600 0.250 0.000 1.368 895 M HN 0.418 nan 8.290 nan 0.000 0.416 896 A N 0.027 122.931 122.820 0.141 0.000 1.940 896 A HA -0.223 3.920 4.320 -0.295 0.000 0.219 896 A C 2.192 179.783 177.584 0.012 0.000 1.176 896 A CA 2.108 54.169 52.037 0.040 0.000 0.631 896 A CB -0.802 18.208 19.000 0.016 0.000 0.814 896 A HN 0.616 nan 8.150 nan 0.000 0.446 897 E N -0.362 119.846 120.200 0.013 0.000 2.028 897 E HA -0.159 4.014 4.350 -0.295 0.000 0.191 897 E C 1.876 178.485 176.600 0.016 0.000 0.988 897 E CA 1.248 57.649 56.400 0.002 0.000 0.799 897 E CB -0.145 29.546 29.700 -0.016 0.000 0.755 897 E HN 0.481 nan 8.360 nan 0.000 0.447 898 I N 1.727 122.301 120.570 0.007 0.000 2.179 898 I HA -0.268 3.725 4.170 -0.295 0.000 0.242 898 I C 2.451 178.644 176.117 0.127 0.000 1.088 898 I CA 0.980 62.299 61.300 0.032 0.000 1.357 898 I CB -1.073 36.898 38.000 -0.048 0.000 1.051 898 I HN 0.281 nan 8.210 nan 0.000 0.409 899 I N 1.020 121.693 120.570 0.173 0.000 2.361 899 I HA -0.209 3.784 4.170 -0.295 0.000 0.251 899 I C 2.650 178.877 176.117 0.183 0.000 1.133 899 I CA 1.687 63.120 61.300 0.222 0.000 1.413 899 I CB -1.420 36.711 38.000 0.217 0.000 1.073 899 I HN 0.307 nan 8.210 nan 0.000 0.424 900 S N -0.551 115.210 115.700 0.101 0.000 2.486 900 S HA 0.075 4.368 4.470 -0.295 0.000 0.220 900 S C 1.741 176.399 174.600 0.097 0.000 1.011 900 S CA 0.243 58.501 58.200 0.098 0.000 0.921 900 S CB -0.060 63.149 63.200 0.014 0.000 0.785 900 S HN 0.195 nan 8.310 nan 0.000 0.517 901 V N 0.817 120.776 119.914 0.077 0.000 2.806 901 V HA 0.109 4.052 4.120 -0.295 0.000 0.239 901 V C 2.539 178.682 176.094 0.081 0.000 1.113 901 V CA 0.610 62.948 62.300 0.062 0.000 1.137 901 V CB -0.146 31.699 31.823 0.036 0.000 0.865 901 V HN 0.314 nan 8.190 nan 0.000 0.482 902 Q N 0.041 119.901 119.800 0.100 0.000 2.107 902 Q HA 0.056 4.219 4.340 -0.295 0.000 0.195 902 Q C 2.370 178.446 176.000 0.127 0.000 0.964 902 Q CA 1.171 57.074 55.803 0.167 0.000 0.833 902 Q CB -0.762 28.070 28.738 0.157 0.000 0.910 902 Q HN 0.453 nan 8.270 nan 0.000 0.465 903 V N 2.337 122.295 119.914 0.074 0.000 2.324 903 V HA -0.210 3.733 4.120 -0.295 0.000 0.250 903 V C -0.737 175.288 176.094 -0.116 0.000 1.060 903 V CA 2.108 64.363 62.300 -0.075 0.000 1.042 903 V CB -1.731 30.099 31.823 0.012 0.000 0.650 903 V HN 0.222 nan 8.190 nan 0.000 0.450 904 P HA -0.104 nan 4.420 nan 0.000 0.222 904 P C 1.504 178.725 177.300 -0.131 0.000 1.147 904 P CA 1.160 64.159 63.100 -0.170 0.000 0.790 904 P CB -0.047 31.608 31.700 -0.076 0.000 0.780 905 K N -1.062 119.293 120.400 -0.074 0.000 2.148 905 K HA -0.073 4.070 4.320 -0.295 0.000 0.204 905 K C 1.647 178.160 176.600 -0.145 0.000 1.050 905 K CA 1.088 57.322 56.287 -0.088 0.000 0.942 905 K CB -0.439 32.033 32.500 -0.047 0.000 0.724 905 K HN 0.111 nan 8.250 nan 0.000 0.446 906 I N 1.059 121.532 120.570 -0.161 0.000 2.277 906 I HA -0.188 3.805 4.170 -0.295 0.000 0.243 906 I C 1.978 178.022 176.117 -0.121 0.000 1.094 906 I CA 1.231 62.434 61.300 -0.162 0.000 1.393 906 I CB -0.331 37.564 38.000 -0.175 0.000 1.078 906 I HN 0.044 nan 8.210 nan 0.000 0.417 907 L N 0.093 121.226 121.223 -0.149 0.000 2.191 907 L HA -0.158 4.005 4.340 -0.295 0.000 0.212 907 L C 2.232 179.023 176.870 -0.131 0.000 1.103 907 L CA 1.517 56.270 54.840 -0.145 0.000 0.769 907 L CB -0.754 41.149 42.059 -0.260 0.000 0.908 907 L HN 0.375 nan 8.230 nan 0.000 0.438 908 S N -1.075 114.545 115.700 -0.134 0.000 2.593 908 S HA 0.194 4.487 4.470 -0.295 0.000 0.217 908 S C 1.484 176.038 174.600 -0.077 0.000 0.966 908 S CA 0.322 58.461 58.200 -0.102 0.000 0.914 908 S CB 0.529 63.671 63.200 -0.097 0.000 0.776 908 S HN 0.533 nan 8.310 nan 0.000 0.523 909 G N 1.552 110.304 108.800 -0.080 0.000 2.157 909 G HA2 -0.275 3.508 3.960 -0.295 0.000 0.248 909 G HA3 -0.275 3.508 3.960 -0.295 0.000 0.248 909 G C 0.760 175.610 174.900 -0.084 0.000 0.979 909 G CA 0.435 45.494 45.100 -0.068 0.000 0.650 909 G HN 0.530 nan 8.290 nan 0.000 0.529 910 K N -0.783 119.554 120.400 -0.104 0.000 2.167 910 K HA 0.274 4.417 4.320 -0.295 0.000 0.203 910 K C 0.752 177.249 176.600 -0.171 0.000 1.052 910 K CA 1.155 57.373 56.287 -0.115 0.000 0.956 910 K CB 0.446 32.884 32.500 -0.102 0.000 0.735 910 K HN 0.306 nan 8.250 nan 0.000 0.451 911 V N 2.376 122.153 119.914 -0.229 0.000 2.409 911 V HA 0.242 4.185 4.120 -0.295 0.000 0.291 911 V C -0.601 175.350 176.094 -0.239 0.000 1.020 911 V CA -0.797 61.294 62.300 -0.349 0.000 0.848 911 V CB 1.571 32.992 31.823 -0.669 0.000 0.990 911 V HN 0.090 nan 8.190 nan 0.000 0.430 912 K N 5.767 126.049 120.400 -0.197 0.000 2.435 912 K HA 0.594 4.737 4.320 -0.295 0.000 0.251 912 K C -2.846 173.665 176.600 -0.148 0.000 0.954 912 K CA -1.881 54.330 56.287 -0.127 0.000 0.820 912 K CB 2.952 35.411 32.500 -0.067 0.000 1.292 912 K HN 0.355 nan 8.250 nan 0.000 0.436 913 P HA 0.193 nan 4.420 nan 0.000 0.274 913 P C -0.595 176.493 177.300 -0.354 0.000 1.231 913 P CA -0.170 62.734 63.100 -0.328 0.000 0.790 913 P CB 0.683 32.044 31.700 -0.566 0.000 0.951 914 I N 2.601 122.978 120.570 -0.322 0.000 2.306 914 I HA 0.220 4.213 4.170 -0.295 0.000 0.288 914 I C 0.187 176.085 176.117 -0.365 0.000 1.036 914 I CA -0.660 60.492 61.300 -0.247 0.000 1.221 914 I CB -0.097 37.805 38.000 -0.164 0.000 1.385 914 I HN 0.268 nan 8.210 nan 0.000 0.472 915 Y N 4.654 124.866 120.300 -0.147 0.000 2.307 915 Y HA 0.217 4.589 4.550 -0.296 0.000 0.324 915 Y C 0.739 176.511 175.900 -0.215 0.000 1.238 915 Y CA -0.249 57.778 58.100 -0.122 0.000 1.280 915 Y CB 0.983 39.434 38.460 -0.015 0.000 1.248 915 Y HN 0.414 nan 8.280 nan 0.000 0.508 916 F N -0.636 119.367 119.950 0.088 0.000 2.219 916 F HA -0.041 4.309 4.527 -0.295 0.000 0.294 916 F C 1.241 176.870 175.800 -0.286 0.000 1.086 916 F CA 0.852 58.765 58.000 -0.144 0.000 1.330 916 F CB 0.017 38.828 39.000 -0.315 0.000 1.047 916 F HN 0.493 nan 8.300 nan 0.000 0.495 917 H N 0.000 119.219 119.070 0.249 0.000 2.539 917 H HA 0.000 4.383 4.556 -0.288 0.000 0.296 917 H CA 0.000 56.127 56.048 0.131 0.000 1.023 917 H CB 0.000 29.798 29.762 0.060 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496