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 2axa_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 0.000 176.165 176.117 0.080 0.000 1.063 672 I CA 0.000 61.337 61.300 0.061 0.000 1.566 672 I CB 0.000 38.034 38.000 0.057 0.000 1.214 673 F N 2.968 122.901 119.950 -0.029 0.000 2.095 673 F HA -0.139 4.191 4.527 -0.328 0.000 0.298 673 F C 2.091 177.885 175.800 -0.009 0.000 1.104 673 F CA 2.141 60.115 58.000 -0.042 0.000 1.232 673 F CB -0.105 38.846 39.000 -0.081 0.000 0.987 673 F HN -0.061 nan 8.300 nan 0.000 0.475 674 L N 0.002 121.230 121.223 0.008 0.000 2.141 674 L HA -0.224 3.920 4.340 -0.327 0.000 0.209 674 L C 2.215 179.034 176.870 -0.085 0.000 1.094 674 L CA 0.926 55.724 54.840 -0.071 0.000 0.763 674 L CB -0.765 41.331 42.059 0.063 0.000 0.908 674 L HN 0.153 nan 8.230 nan 0.000 0.437 675 N N -0.275 118.401 118.700 -0.040 0.000 2.104 675 N HA -0.163 4.381 4.740 -0.327 0.000 0.190 675 N C 1.846 177.322 175.510 -0.057 0.000 1.024 675 N CA 1.306 54.339 53.050 -0.028 0.000 0.853 675 N CB -0.454 38.030 38.487 -0.006 0.000 1.008 675 N HN 0.103 nan 8.380 nan 0.000 0.424 676 V N 1.767 121.618 119.914 -0.105 0.000 2.295 676 V HA -0.160 3.765 4.120 -0.327 0.000 0.246 676 V C 2.435 178.451 176.094 -0.130 0.000 1.049 676 V CA 1.145 63.375 62.300 -0.117 0.000 1.024 676 V CB -0.558 31.177 31.823 -0.146 0.000 0.648 676 V HN 0.253 nan 8.190 nan 0.000 0.447 677 L N -0.164 120.920 121.223 -0.232 0.000 2.042 677 L HA -0.240 3.904 4.340 -0.327 0.000 0.210 677 L C 2.605 179.469 176.870 -0.010 0.000 1.076 677 L CA 1.953 56.712 54.840 -0.135 0.000 0.749 677 L CB -0.782 41.142 42.059 -0.225 0.000 0.893 677 L HN 0.451 nan 8.230 nan 0.000 0.432 678 E N 0.270 120.454 120.200 -0.027 0.000 2.072 678 E HA -0.178 3.976 4.350 -0.327 0.000 0.191 678 E C 2.306 178.924 176.600 0.029 0.000 0.985 678 E CA 1.121 57.529 56.400 0.014 0.000 0.801 678 E CB -0.198 29.508 29.700 0.010 0.000 0.750 678 E HN 0.492 nan 8.360 nan 0.000 0.452 679 A N 1.748 124.576 122.820 0.014 0.000 1.972 679 A HA -0.130 3.994 4.320 -0.327 0.000 0.219 679 A C 2.245 179.859 177.584 0.050 0.000 1.169 679 A CA 1.227 53.278 52.037 0.024 0.000 0.635 679 A CB -0.716 18.288 19.000 0.007 0.000 0.810 679 A HN 0.418 nan 8.150 nan 0.000 0.446 680 I N -3.026 117.588 120.570 0.074 0.000 3.883 680 I HA 0.234 4.208 4.170 -0.327 0.000 0.326 680 I C 0.496 176.762 176.117 0.248 0.000 1.283 680 I CA -0.121 61.264 61.300 0.141 0.000 1.161 680 I CB -0.184 37.882 38.000 0.110 0.000 1.012 680 I HN 0.073 nan 8.210 nan 0.000 0.421 681 E N 4.043 124.350 120.200 0.179 0.000 2.493 681 E HA 0.165 4.320 4.350 -0.327 0.000 0.255 681 E C -2.092 174.540 176.600 0.054 0.000 0.999 681 E CA -1.478 54.987 56.400 0.108 0.000 0.934 681 E CB 0.156 29.895 29.700 0.065 0.000 0.940 681 E HN 0.247 nan 8.360 nan 0.000 0.473 682 P HA 0.107 nan 4.420 nan 0.000 0.267 682 P C -0.052 177.206 177.300 -0.070 0.000 1.200 682 P CA 0.091 63.167 63.100 -0.040 0.000 0.772 682 P CB 0.893 32.529 31.700 -0.108 0.000 0.855 683 G N 0.754 109.494 108.800 -0.100 0.000 2.510 683 G HA2 0.332 4.096 3.960 -0.327 0.000 0.280 683 G HA3 0.332 4.096 3.960 -0.327 0.000 0.280 683 G C -0.546 174.285 174.900 -0.115 0.000 1.386 683 G CA -0.616 44.438 45.100 -0.077 0.000 1.047 683 G HN 0.396 nan 8.290 nan 0.000 0.527 684 V N -0.331 119.544 119.914 -0.064 0.000 2.585 684 V HA 0.246 4.170 4.120 -0.327 0.000 0.296 684 V C 0.113 176.162 176.094 -0.075 0.000 1.035 684 V CA -0.013 62.264 62.300 -0.038 0.000 1.084 684 V CB 1.036 32.863 31.823 0.007 0.000 0.953 684 V HN 0.340 nan 8.190 nan 0.000 0.483 685 V N 4.732 124.613 119.914 -0.054 0.000 2.444 685 V HA 0.361 4.285 4.120 -0.327 0.000 0.294 685 V C -0.053 176.050 176.094 0.015 0.000 1.022 685 V CA -0.531 61.746 62.300 -0.039 0.000 0.850 685 V CB 1.655 33.446 31.823 -0.053 0.000 0.992 685 V HN 1.011 nan 8.190 nan 0.000 0.426 686 C N 2.986 122.303 119.300 0.027 0.000 2.364 686 C HA 0.681 4.945 4.460 -0.327 0.000 0.356 686 C C 1.692 176.706 174.990 0.040 0.000 1.201 686 C CA 0.144 59.178 59.018 0.026 0.000 2.227 686 C CB 1.387 29.142 27.740 0.024 0.000 2.387 686 C HN 1.017 nan 8.230 nan 0.000 0.546 687 A N 0.942 123.783 122.820 0.034 0.000 2.030 687 A HA 0.444 4.568 4.320 -0.327 0.000 0.215 687 A C 1.718 179.336 177.584 0.057 0.000 1.164 687 A CA 1.128 53.191 52.037 0.043 0.000 0.697 687 A CB -0.796 18.218 19.000 0.024 0.000 0.827 687 A HN 2.154 nan 8.150 nan 0.000 0.457 688 G N -1.152 107.684 108.800 0.059 0.000 2.137 688 G HA2 -0.275 3.489 3.960 -0.327 0.000 0.237 688 G HA3 -0.275 3.489 3.960 -0.327 0.000 0.237 688 G C 0.062 174.998 174.900 0.060 0.000 1.002 688 G CA 0.487 45.615 45.100 0.047 0.000 0.702 688 G HN 1.008 nan 8.290 nan 0.000 0.515 689 H N 0.734 119.793 119.070 -0.017 0.000 2.707 689 H HA 0.487 4.848 4.556 -0.326 0.000 0.359 689 H C 0.000 175.317 175.328 -0.018 0.000 1.113 689 H CA 0.224 56.258 56.048 -0.022 0.000 1.422 689 H CB 1.097 30.847 29.762 -0.021 0.000 1.443 689 H HN 0.086 nan 8.280 nan 0.000 0.591 690 D N 3.110 123.125 120.400 -0.641 0.000 2.441 690 D HA 0.023 4.467 4.640 -0.327 0.000 0.221 690 D C 0.016 176.045 176.300 -0.451 0.000 1.156 690 D CA -0.108 53.647 54.000 -0.408 0.000 0.896 690 D CB -0.025 40.598 40.800 -0.295 0.000 1.028 690 D HN 0.553 nan 8.370 nan 0.000 0.509 691 N N 2.963 121.571 118.700 -0.154 0.000 2.461 691 N HA -0.021 4.523 4.740 -0.327 0.000 0.188 691 N C 0.497 175.994 175.510 -0.021 0.000 1.134 691 N CA 0.118 53.166 53.050 -0.002 0.000 0.878 691 N CB 0.304 38.837 38.487 0.077 0.000 0.972 691 N HN 0.471 nan 8.380 nan 0.000 0.456 692 N N 0.546 119.212 118.700 -0.056 0.000 2.336 692 N HA -0.025 4.519 4.740 -0.327 0.000 0.189 692 N C 0.119 175.606 175.510 -0.038 0.000 1.113 692 N CA 0.242 53.270 53.050 -0.037 0.000 0.858 692 N CB 0.603 39.067 38.487 -0.037 0.000 0.970 692 N HN 0.243 nan 8.380 nan 0.000 0.471 693 Q N 1.215 120.980 119.800 -0.059 0.000 2.235 693 Q HA 0.397 4.541 4.340 -0.327 0.000 0.256 693 Q C -2.508 173.489 176.000 -0.005 0.000 0.951 693 Q CA -1.787 53.990 55.803 -0.044 0.000 0.890 693 Q CB 1.367 30.057 28.738 -0.080 0.000 1.279 693 Q HN -0.061 nan 8.270 nan 0.000 0.444 694 P HA 0.029 nan 4.420 nan 0.000 0.267 694 P C -1.134 176.210 177.300 0.074 0.000 1.200 694 P CA -0.078 63.049 63.100 0.045 0.000 0.772 694 P CB 0.501 32.225 31.700 0.041 0.000 0.855 695 D N 0.585 121.059 120.400 0.123 0.000 2.455 695 D HA 0.225 4.669 4.640 -0.327 0.000 0.241 695 D C 0.231 176.589 176.300 0.097 0.000 1.138 695 D CA 0.669 54.744 54.000 0.125 0.000 0.877 695 D CB 0.185 41.084 40.800 0.164 0.000 1.187 695 D HN 0.320 nan 8.370 nan 0.000 0.451 696 S N 0.890 116.632 115.700 0.069 0.000 2.546 696 S HA 0.300 4.574 4.470 -0.327 0.000 0.274 696 S C 0.463 175.109 174.600 0.075 0.000 1.121 696 S CA -0.915 57.332 58.200 0.078 0.000 0.887 696 S CB 1.061 64.303 63.200 0.069 0.000 1.094 696 S HN 0.288 nan 8.310 nan 0.000 0.474 697 F N 2.681 122.618 119.950 -0.021 0.000 2.069 697 F HA 0.009 4.339 4.527 -0.328 0.000 0.298 697 F C 2.422 178.221 175.800 -0.002 0.000 1.113 697 F CA 2.296 60.285 58.000 -0.018 0.000 1.214 697 F CB -0.956 38.038 39.000 -0.009 0.000 0.978 697 F HN 0.842 nan 8.300 nan 0.000 0.474 698 A N 0.451 123.206 122.820 -0.108 0.000 1.883 698 A HA -0.110 4.014 4.320 -0.327 0.000 0.217 698 A C 2.418 179.885 177.584 -0.196 0.000 1.186 698 A CA 2.236 54.153 52.037 -0.201 0.000 0.624 698 A CB -1.638 17.353 19.000 -0.015 0.000 0.822 698 A HN 0.570 nan 8.150 nan 0.000 0.444 699 A N -0.712 122.058 122.820 -0.084 0.000 1.929 699 A HA 0.124 4.248 4.320 -0.327 0.000 0.216 699 A C 2.161 179.754 177.584 0.014 0.000 1.176 699 A CA 1.213 53.243 52.037 -0.012 0.000 0.628 699 A CB -0.481 18.549 19.000 0.049 0.000 0.816 699 A HN 0.453 nan 8.150 nan 0.000 0.444 700 L N -0.561 120.622 121.223 -0.066 0.000 2.027 700 L HA -0.136 4.008 4.340 -0.327 0.000 0.206 700 L C 2.437 179.182 176.870 -0.207 0.000 1.074 700 L CA 0.713 55.458 54.840 -0.158 0.000 0.745 700 L CB -0.381 41.566 42.059 -0.186 0.000 0.898 700 L HN 0.296 nan 8.230 nan 0.000 0.433 701 L N -0.788 120.234 121.223 -0.334 0.000 2.109 701 L HA -0.126 4.018 4.340 -0.327 0.000 0.207 701 L C 2.648 179.321 176.870 -0.327 0.000 1.086 701 L CA 1.455 56.078 54.840 -0.361 0.000 0.760 701 L CB -0.976 40.725 42.059 -0.596 0.000 0.910 701 L HN 0.237 nan 8.230 nan 0.000 0.437 702 S N -0.543 114.986 115.700 -0.286 0.000 2.399 702 S HA -0.127 4.147 4.470 -0.327 0.000 0.231 702 S C 2.163 176.681 174.600 -0.138 0.000 1.022 702 S CA 1.287 59.352 58.200 -0.225 0.000 0.983 702 S CB 0.051 63.162 63.200 -0.149 0.000 0.803 702 S HN 0.387 nan 8.310 nan 0.000 0.480 703 S N 1.346 116.994 115.700 -0.087 0.000 2.395 703 S HA 0.169 4.443 4.470 -0.327 0.000 0.225 703 S C 1.744 176.279 174.600 -0.107 0.000 1.027 703 S CA 0.514 58.691 58.200 -0.038 0.000 0.965 703 S CB -0.245 62.981 63.200 0.043 0.000 0.812 703 S HN 0.356 nan 8.310 nan 0.000 0.482 704 L N 1.657 122.772 121.223 -0.181 0.000 2.093 704 L HA -0.120 4.024 4.340 -0.327 0.000 0.208 704 L C 2.086 178.884 176.870 -0.121 0.000 1.085 704 L CA 0.839 55.553 54.840 -0.211 0.000 0.755 704 L CB -0.563 41.333 42.059 -0.273 0.000 0.904 704 L HN 0.258 nan 8.230 nan 0.000 0.435 705 N N -0.122 118.490 118.700 -0.146 0.000 2.106 705 N HA -0.213 4.331 4.740 -0.327 0.000 0.188 705 N C 1.778 177.294 175.510 0.009 0.000 1.029 705 N CA 1.193 54.183 53.050 -0.099 0.000 0.848 705 N CB -0.220 38.102 38.487 -0.275 0.000 1.007 705 N HN 0.262 nan 8.380 nan 0.000 0.423 706 E N 0.990 121.182 120.200 -0.013 0.000 2.077 706 E HA -0.111 4.043 4.350 -0.327 0.000 0.193 706 E C 1.863 178.507 176.600 0.073 0.000 0.989 706 E CA 0.634 57.056 56.400 0.036 0.000 0.800 706 E CB -0.473 29.237 29.700 0.017 0.000 0.746 706 E HN 0.210 nan 8.360 nan 0.000 0.452 707 L N 0.184 121.437 121.223 0.049 0.000 2.046 707 L HA 0.028 4.172 4.340 -0.327 0.000 0.208 707 L C 2.225 179.185 176.870 0.150 0.000 1.077 707 L CA 2.486 57.372 54.840 0.077 0.000 0.747 707 L CB -1.168 40.909 42.059 0.029 0.000 0.896 707 L HN 0.258 nan 8.230 nan 0.000 0.432 708 G N -1.128 107.765 108.800 0.155 0.000 2.446 708 G HA2 -0.367 3.397 3.960 -0.327 0.000 0.217 708 G HA3 -0.367 3.397 3.960 -0.327 0.000 0.217 708 G C 1.531 176.764 174.900 0.555 0.000 1.168 708 G CA 0.911 46.188 45.100 0.294 0.000 0.771 708 G HN 0.546 nan 8.290 nan 0.000 0.551 709 E N 0.081 120.521 120.200 0.399 0.000 2.106 709 E HA -0.054 4.100 4.350 -0.327 0.000 0.192 709 E C 2.662 179.365 176.600 0.171 0.000 0.984 709 E CA 0.561 57.141 56.400 0.300 0.000 0.806 709 E CB -0.041 29.780 29.700 0.202 0.000 0.750 709 E HN 0.403 nan 8.360 nan 0.000 0.458 710 R N -0.039 120.565 120.500 0.173 0.000 2.092 710 R HA -0.098 4.046 4.340 -0.327 0.000 0.231 710 R C 2.496 178.941 176.300 0.241 0.000 1.119 710 R CA 1.489 57.686 56.100 0.160 0.000 0.970 710 R CB -0.154 30.240 30.300 0.156 0.000 0.864 710 R HN 0.322 nan 8.270 nan 0.000 0.440 711 Q N 0.407 120.366 119.800 0.265 0.000 2.119 711 Q HA -0.125 4.019 4.340 -0.327 0.000 0.201 711 Q C 2.138 178.267 176.000 0.215 0.000 0.972 711 Q CA 0.844 56.818 55.803 0.286 0.000 0.847 711 Q CB -0.114 28.795 28.738 0.284 0.000 0.903 711 Q HN 0.172 nan 8.270 nan 0.000 0.433 712 L N 0.532 121.831 121.223 0.126 0.000 2.079 712 L HA -0.158 3.986 4.340 -0.327 0.000 0.210 712 L C 2.099 178.851 176.870 -0.197 0.000 1.081 712 L CA 1.392 56.062 54.840 -0.283 0.000 0.752 712 L CB -0.523 41.054 42.059 -0.802 0.000 0.896 712 L HN -0.043 nan 8.230 nan 0.000 0.433 713 V N -0.199 119.635 119.914 -0.134 0.000 2.287 713 V HA -0.352 3.572 4.120 -0.327 0.000 0.248 713 V C 2.589 178.559 176.094 -0.206 0.000 1.053 713 V CA 2.148 64.332 62.300 -0.195 0.000 1.027 713 V CB -1.014 30.655 31.823 -0.256 0.000 0.646 713 V HN 0.585 nan 8.190 nan 0.000 0.447 714 H N -0.871 118.197 119.070 -0.003 0.000 2.395 714 H HA -0.016 4.344 4.556 -0.326 0.000 0.299 714 H C 2.407 177.770 175.328 0.059 0.000 1.070 714 H CA 1.653 57.717 56.048 0.027 0.000 1.356 714 H CB -0.156 29.620 29.762 0.024 0.000 1.401 714 H HN 0.323 nan 8.280 nan 0.000 0.524 715 V N 0.811 120.803 119.914 0.130 0.000 2.407 715 V HA -0.192 3.732 4.120 -0.327 0.000 0.248 715 V C 2.744 178.936 176.094 0.163 0.000 1.055 715 V CA 1.128 63.520 62.300 0.155 0.000 1.049 715 V CB -0.529 31.333 31.823 0.064 0.000 0.662 715 V HN 0.165 nan 8.190 nan 0.000 0.455 716 V N -0.263 119.654 119.914 0.005 0.000 2.358 716 V HA -0.259 3.665 4.120 -0.327 0.000 0.246 716 V C 2.396 178.469 176.094 -0.034 0.000 1.047 716 V CA 2.004 64.275 62.300 -0.047 0.000 1.035 716 V CB -0.681 31.090 31.823 -0.088 0.000 0.658 716 V HN 0.533 nan 8.190 nan 0.000 0.452 717 K N -1.188 119.217 120.400 0.008 0.000 2.097 717 K HA -0.223 3.901 4.320 -0.327 0.000 0.205 717 K C 1.945 178.574 176.600 0.047 0.000 1.050 717 K CA 1.841 58.139 56.287 0.017 0.000 0.938 717 K CB -0.290 32.227 32.500 0.029 0.000 0.718 717 K HN 0.646 nan 8.250 nan 0.000 0.442 718 W N 1.723 122.971 121.300 -0.087 0.000 2.378 718 W HA -0.185 4.280 4.660 -0.326 0.000 0.313 718 W C 2.153 178.551 176.519 -0.201 0.000 1.197 718 W CA 1.967 59.252 57.345 -0.100 0.000 1.304 718 W CB -0.495 28.923 29.460 -0.071 0.000 1.148 718 W HN 0.034 nan 8.180 nan 0.000 0.494 719 A N 0.913 123.466 122.820 -0.445 0.000 1.883 719 A HA -0.243 3.881 4.320 -0.327 0.000 0.217 719 A C 1.955 178.856 177.584 -1.138 0.000 1.186 719 A CA 2.165 53.540 52.037 -1.103 0.000 0.624 719 A CB -0.866 17.593 19.000 -0.902 0.000 0.822 719 A HN 0.418 nan 8.150 nan 0.000 0.444 720 K N -0.519 119.534 120.400 -0.579 0.000 2.442 720 K HA 0.069 4.193 4.320 -0.327 0.000 0.198 720 K C 1.526 178.068 176.600 -0.095 0.000 1.042 720 K CA 0.726 56.907 56.287 -0.176 0.000 0.958 720 K CB -0.151 32.344 32.500 -0.009 0.000 0.766 720 K HN 0.457 nan 8.250 nan 0.000 0.474 721 A N 0.523 123.218 122.820 -0.207 0.000 2.348 721 A HA 0.113 4.237 4.320 -0.327 0.000 0.224 721 A C 0.254 177.740 177.584 -0.163 0.000 1.227 721 A CA -0.256 51.704 52.037 -0.130 0.000 0.885 721 A CB 0.201 19.143 19.000 -0.097 0.000 0.933 721 A HN 0.042 nan 8.150 nan 0.000 0.506 722 L N 0.981 122.043 121.223 -0.269 0.000 2.426 722 L HA 0.329 4.473 4.340 -0.327 0.000 0.271 722 L C -2.345 174.582 176.870 0.095 0.000 1.169 722 L CA -2.031 52.704 54.840 -0.174 0.000 0.836 722 L CB 0.252 42.112 42.059 -0.331 0.000 1.112 722 L HN -0.013 nan 8.230 nan 0.000 0.465 723 P HA 0.154 nan 4.420 nan 0.000 0.261 723 P C 0.640 178.095 177.300 0.259 0.000 1.183 723 P CA 0.929 64.146 63.100 0.194 0.000 0.761 723 P CB 0.479 32.315 31.700 0.225 0.000 0.785 724 G N 2.795 111.683 108.800 0.145 0.000 2.189 724 G HA2 -0.388 3.376 3.960 -0.327 0.000 0.267 724 G HA3 -0.388 3.376 3.960 -0.327 0.000 0.267 724 G C 0.877 175.845 174.900 0.113 0.000 0.975 724 G CA 0.295 45.451 45.100 0.093 0.000 0.644 724 G HN 0.505 nan 8.290 nan 0.000 0.537 725 F N 1.638 121.621 119.950 0.055 0.000 2.202 725 F HA 0.016 4.347 4.527 -0.327 0.000 0.301 725 F C 2.556 178.371 175.800 0.026 0.000 1.082 725 F CA 1.979 60.021 58.000 0.069 0.000 1.313 725 F CB 0.024 39.050 39.000 0.044 0.000 1.024 725 F HN 0.127 nan 8.300 nan 0.000 0.495 726 R N 0.593 121.118 120.500 0.042 0.000 2.237 726 R HA -0.105 4.039 4.340 -0.327 0.000 0.219 726 R C 1.665 177.866 176.300 -0.166 0.000 1.080 726 R CA 1.066 57.129 56.100 -0.062 0.000 0.995 726 R CB -1.477 28.817 30.300 -0.009 0.000 0.875 726 R HN 0.529 nan 8.270 nan 0.000 0.462 727 N N 0.308 118.891 118.700 -0.196 0.000 2.223 727 N HA -0.066 4.478 4.740 -0.327 0.000 0.185 727 N C 0.279 175.611 175.510 -0.298 0.000 1.016 727 N CA 0.171 53.026 53.050 -0.325 0.000 0.863 727 N CB -0.002 38.272 38.487 -0.356 0.000 0.983 727 N HN 0.058 nan 8.380 nan 0.000 0.429 728 L N 1.535 122.632 121.223 -0.210 0.000 2.483 728 L HA -0.026 4.118 4.340 -0.327 0.000 0.276 728 L C 1.034 177.887 176.870 -0.028 0.000 1.213 728 L CA -0.182 54.613 54.840 -0.075 0.000 0.843 728 L CB 0.171 42.099 42.059 -0.219 0.000 1.107 728 L HN 0.377 nan 8.230 nan 0.000 0.487 729 H N 1.939 121.029 119.070 0.033 0.000 2.972 729 H HA -0.019 4.341 4.556 -0.327 0.000 0.343 729 H C 0.932 176.241 175.328 -0.032 0.000 1.054 729 H CA -0.048 56.015 56.048 0.026 0.000 1.412 729 H CB 1.297 31.094 29.762 0.059 0.000 1.385 729 H HN 0.442 nan 8.280 nan 0.000 0.600 730 V N 4.504 124.324 119.914 -0.158 0.000 2.277 730 V HA -0.341 3.583 4.120 -0.327 0.000 0.253 730 V C 1.966 178.155 176.094 0.159 0.000 1.067 730 V CA 2.370 64.663 62.300 -0.012 0.000 1.047 730 V CB -0.372 31.394 31.823 -0.094 0.000 0.649 730 V HN 0.723 nan 8.190 nan 0.000 0.447 731 D N -0.347 120.291 120.400 0.398 0.000 2.178 731 D HA -0.115 4.329 4.640 -0.327 0.000 0.202 731 D C 1.912 178.257 176.300 0.076 0.000 0.974 731 D CA 1.146 55.245 54.000 0.165 0.000 0.841 731 D CB -0.349 40.493 40.800 0.070 0.000 0.953 731 D HN 0.472 nan 8.370 nan 0.000 0.478 732 D N 0.538 121.000 120.400 0.104 0.000 2.183 732 D HA -0.087 4.357 4.640 -0.327 0.000 0.203 732 D C 2.060 178.384 176.300 0.041 0.000 0.969 732 D CA 0.529 54.558 54.000 0.049 0.000 0.842 732 D CB -0.127 40.718 40.800 0.074 0.000 0.957 732 D HN 0.355 nan 8.370 nan 0.000 0.484 733 Q N 0.148 119.950 119.800 0.004 0.000 2.030 733 Q HA -0.133 4.011 4.340 -0.327 0.000 0.204 733 Q C 2.256 178.364 176.000 0.179 0.000 0.986 733 Q CA 1.056 56.870 55.803 0.017 0.000 0.843 733 Q CB -0.167 28.546 28.738 -0.043 0.000 0.904 733 Q HN 0.287 nan 8.270 nan 0.000 0.420 734 M N 0.293 119.939 119.600 0.077 0.000 2.117 734 M HA -0.160 4.124 4.480 -0.327 0.000 0.262 734 M C 2.115 178.363 176.300 -0.087 0.000 1.065 734 M CA 1.701 57.009 55.300 0.014 0.000 1.114 734 M CB -0.123 32.470 32.600 -0.011 0.000 1.361 734 M HN 0.242 nan 8.290 nan 0.000 0.408 735 A N -0.255 122.478 122.820 -0.144 0.000 1.877 735 A HA -0.124 4.000 4.320 -0.327 0.000 0.216 735 A C 2.034 179.330 177.584 -0.481 0.000 1.186 735 A CA 1.895 53.672 52.037 -0.433 0.000 0.620 735 A CB -1.189 17.649 19.000 -0.271 0.000 0.822 735 A HN 0.412 nan 8.150 nan 0.000 0.443 736 V N 0.190 120.071 119.914 -0.057 0.000 2.392 736 V HA -0.274 3.650 4.120 -0.327 0.000 0.249 736 V C 2.406 178.575 176.094 0.125 0.000 1.059 736 V CA 2.062 64.448 62.300 0.144 0.000 1.051 736 V CB -0.641 31.355 31.823 0.288 0.000 0.658 736 V HN 0.565 nan 8.190 nan 0.000 0.455 737 I N -0.582 120.043 120.570 0.090 0.000 2.202 737 I HA -0.262 3.712 4.170 -0.327 0.000 0.242 737 I C 2.657 178.819 176.117 0.075 0.000 1.091 737 I CA 1.469 62.814 61.300 0.075 0.000 1.368 737 I CB -0.388 37.630 38.000 0.030 0.000 1.058 737 I HN 0.346 nan 8.210 nan 0.000 0.410 738 Q N -0.159 119.623 119.800 -0.031 0.000 2.084 738 Q HA -0.213 3.931 4.340 -0.327 0.000 0.202 738 Q C 2.204 178.339 176.000 0.225 0.000 0.978 738 Q CA 1.631 57.460 55.803 0.044 0.000 0.844 738 Q CB -0.215 28.455 28.738 -0.114 0.000 0.898 738 Q HN 0.496 nan 8.270 nan 0.000 0.426 739 Y N 0.214 120.624 120.300 0.183 0.000 2.220 739 Y HA -0.067 4.287 4.550 -0.327 0.000 0.291 739 Y C 2.470 178.502 175.900 0.221 0.000 1.129 739 Y CA 0.740 58.938 58.100 0.163 0.000 1.161 739 Y CB -0.367 38.142 38.460 0.082 0.000 0.997 739 Y HN -0.027 nan 8.280 nan 0.000 0.522 740 S N -0.943 114.969 115.700 0.353 0.000 2.527 740 S HA -0.111 4.163 4.470 -0.327 0.000 0.222 740 S C 1.528 176.311 174.600 0.305 0.000 0.985 740 S CA 0.155 58.512 58.200 0.262 0.000 0.921 740 S CB -0.429 62.873 63.200 0.170 0.000 0.772 740 S HN 0.593 nan 8.310 nan 0.000 0.529 741 W N 2.906 124.290 121.300 0.139 0.000 2.290 741 W HA -0.305 4.159 4.660 -0.326 0.000 0.328 741 W C 1.963 178.544 176.519 0.104 0.000 1.272 741 W CA 2.021 59.437 57.345 0.118 0.000 1.262 741 W CB -1.124 28.416 29.460 0.133 0.000 1.151 741 W HN 0.338 nan 8.180 nan 0.000 0.473 742 M N 1.125 120.768 119.600 0.071 0.000 2.065 742 M HA -0.005 4.279 4.480 -0.327 0.000 0.259 742 M C 2.314 178.577 176.300 -0.062 0.000 1.069 742 M CA 2.864 58.053 55.300 -0.184 0.000 1.110 742 M CB -1.480 30.875 32.600 -0.407 0.000 1.328 742 M HN 0.055 nan 8.290 nan 0.000 0.405 743 G N -0.019 108.784 108.800 0.004 0.000 2.446 743 G HA2 -0.204 3.560 3.960 -0.327 0.000 0.217 743 G HA3 -0.204 3.560 3.960 -0.327 0.000 0.217 743 G C 1.535 176.487 174.900 0.085 0.000 1.168 743 G CA 1.270 46.387 45.100 0.030 0.000 0.771 743 G HN 0.511 nan 8.290 nan 0.000 0.551 744 L N -0.216 121.068 121.223 0.102 0.000 2.042 744 L HA -0.093 4.051 4.340 -0.327 0.000 0.210 744 L C 3.142 180.082 176.870 0.116 0.000 1.076 744 L CA 1.187 56.082 54.840 0.093 0.000 0.749 744 L CB -0.295 41.803 42.059 0.066 0.000 0.893 744 L HN 0.242 nan 8.230 nan 0.000 0.432 745 M N -1.329 118.340 119.600 0.114 0.000 2.132 745 M HA -0.169 4.115 4.480 -0.327 0.000 0.263 745 M C 2.347 178.695 176.300 0.080 0.000 1.065 745 M CA 1.256 56.612 55.300 0.093 0.000 1.122 745 M CB -0.334 32.308 32.600 0.070 0.000 1.365 745 M HN 0.086 nan 8.290 nan 0.000 0.411 746 V N 0.140 120.099 119.914 0.076 0.000 2.287 746 V HA -0.284 3.640 4.120 -0.327 0.000 0.248 746 V C 2.169 178.377 176.094 0.192 0.000 1.053 746 V CA 1.979 64.323 62.300 0.074 0.000 1.027 746 V CB -0.744 31.114 31.823 0.060 0.000 0.646 746 V HN 0.331 nan 8.190 nan 0.000 0.447 747 F N 1.245 121.263 119.950 0.114 0.000 2.102 747 F HA -0.145 4.183 4.527 -0.330 0.000 0.298 747 F C 2.269 178.291 175.800 0.369 0.000 1.105 747 F CA 1.427 59.587 58.000 0.266 0.000 1.239 747 F CB -0.635 38.492 39.000 0.212 0.000 0.991 747 F HN 0.083 nan 8.300 nan 0.000 0.474 748 A N 0.014 123.008 122.820 0.291 0.000 1.969 748 A HA -0.160 3.965 4.320 -0.327 0.000 0.218 748 A C 2.303 179.915 177.584 0.047 0.000 1.169 748 A CA 1.500 53.660 52.037 0.205 0.000 0.635 748 A CB -0.764 18.328 19.000 0.152 0.000 0.810 748 A HN 0.465 nan 8.150 nan 0.000 0.445 749 M N 0.117 119.725 119.600 0.013 0.000 2.132 749 M HA -0.089 4.196 4.480 -0.327 0.000 0.263 749 M C 2.058 178.288 176.300 -0.117 0.000 1.065 749 M CA 1.840 57.079 55.300 -0.101 0.000 1.122 749 M CB -1.234 31.223 32.600 -0.238 0.000 1.365 749 M HN 0.396 nan 8.290 nan 0.000 0.411 750 G N -0.332 108.462 108.800 -0.010 0.000 2.422 750 G HA2 -0.284 3.480 3.960 -0.327 0.000 0.218 750 G HA3 -0.284 3.480 3.960 -0.327 0.000 0.218 750 G C 1.451 176.351 174.900 -0.001 0.000 1.146 750 G CA 0.604 45.764 45.100 0.099 0.000 0.769 750 G HN 0.696 nan 8.290 nan 0.000 0.547 751 W N 1.546 122.496 121.300 -0.582 0.000 2.381 751 W HA -0.015 4.447 4.660 -0.330 0.000 0.301 751 W C 2.492 178.623 176.519 -0.646 0.000 1.205 751 W CA 1.004 57.659 57.345 -1.151 0.000 1.285 751 W CB -0.078 28.282 29.460 -1.833 0.000 1.133 751 W HN 0.167 nan 8.180 nan 0.000 0.521 752 R N 0.241 120.500 120.500 -0.401 0.000 2.096 752 R HA -0.121 4.023 4.340 -0.327 0.000 0.235 752 R C 2.450 178.457 176.300 -0.490 0.000 1.127 752 R CA 1.827 57.662 56.100 -0.442 0.000 0.968 752 R CB -0.615 29.573 30.300 -0.186 0.000 0.861 752 R HN 0.046 nan 8.270 nan 0.000 0.440 753 S N 0.731 116.252 115.700 -0.299 0.000 2.368 753 S HA -0.143 4.132 4.470 -0.327 0.000 0.225 753 S C 1.479 175.912 174.600 -0.279 0.000 1.030 753 S CA 1.159 59.229 58.200 -0.217 0.000 0.999 753 S CB -0.289 62.831 63.200 -0.134 0.000 0.844 753 S HN 0.290 nan 8.310 nan 0.000 0.459 754 F N 3.059 122.732 119.950 -0.462 0.000 2.084 754 F HA -0.148 4.187 4.527 -0.320 0.000 0.296 754 F C 2.689 178.130 175.800 -0.599 0.000 1.111 754 F CA 1.966 59.666 58.000 -0.500 0.000 1.224 754 F CB -1.241 37.433 39.000 -0.543 0.000 0.991 754 F HN 0.297 nan 8.300 nan 0.000 0.471 755 T N -1.456 112.424 114.554 -1.123 0.000 2.857 755 T HA -0.121 4.033 4.350 -0.327 0.000 0.266 755 T C 1.768 175.999 174.700 -0.782 0.000 1.048 755 T CA 1.390 62.814 62.100 -1.126 0.000 1.139 755 T CB -0.591 67.624 68.868 -1.088 0.000 0.874 755 T HN 0.281 nan 8.240 nan 0.000 0.455 756 N N 1.546 119.815 118.700 -0.718 0.000 2.251 756 N HA 0.033 4.577 4.740 -0.327 0.000 0.181 756 N C 1.609 176.859 175.510 -0.432 0.000 1.019 756 N CA 1.637 54.305 53.050 -0.636 0.000 0.862 756 N CB 0.213 38.056 38.487 -1.073 0.000 0.992 756 N HN 0.588 nan 8.380 nan 0.000 0.429 757 V N -2.364 117.330 119.914 -0.366 0.000 3.078 757 V HA 0.348 4.272 4.120 -0.327 0.000 0.344 757 V C 0.249 176.219 176.094 -0.207 0.000 1.409 757 V CA -0.500 61.673 62.300 -0.211 0.000 1.146 757 V CB -0.439 31.340 31.823 -0.073 0.000 1.126 757 V HN 0.092 nan 8.190 nan 0.000 0.513 758 N N 1.966 120.473 118.700 -0.322 0.000 2.716 758 N HA -0.282 4.262 4.740 -0.327 0.000 0.250 758 N C 0.591 176.032 175.510 -0.115 0.000 1.033 758 N CA 1.082 53.974 53.050 -0.264 0.000 0.727 758 N CB -1.432 36.933 38.487 -0.204 0.000 0.950 758 N HN 1.050 nan 8.380 nan 0.000 0.541 759 S N -3.018 112.616 115.700 -0.109 0.000 3.270 759 S HA -0.313 3.961 4.470 -0.327 0.000 0.293 759 S C 1.164 175.731 174.600 -0.055 0.000 1.278 759 S CA 1.298 59.451 58.200 -0.078 0.000 1.038 759 S CB -1.065 62.075 63.200 -0.100 0.000 1.218 759 S HN 0.737 nan 8.310 nan 0.000 0.659 760 R N 0.336 120.809 120.500 -0.045 0.000 2.115 760 R HA 0.236 4.380 4.340 -0.327 0.000 0.230 760 R C 0.777 177.087 176.300 0.017 0.000 1.111 760 R CA 1.596 57.689 56.100 -0.011 0.000 0.976 760 R CB 0.067 30.360 30.300 -0.012 0.000 0.870 760 R HN 0.655 nan 8.270 nan 0.000 0.445 761 M N -1.244 118.369 119.600 0.023 0.000 2.755 761 M HA 0.316 4.600 4.480 -0.327 0.000 0.273 761 M C -1.294 175.032 176.300 0.043 0.000 1.278 761 M CA -0.977 54.363 55.300 0.067 0.000 0.819 761 M CB 2.326 34.991 32.600 0.109 0.000 1.694 761 M HN -0.227 nan 8.290 nan 0.000 0.460 762 L N 1.362 122.625 121.223 0.067 0.000 2.257 762 L HA 0.308 4.452 4.340 -0.327 0.000 0.290 762 L C -1.142 175.703 176.870 -0.041 0.000 1.044 762 L CA -0.368 54.413 54.840 -0.099 0.000 0.810 762 L CB 0.384 42.294 42.059 -0.249 0.000 1.193 762 L HN 0.567 nan 8.230 nan 0.000 0.425 763 Y N 3.633 123.801 120.300 -0.220 0.000 2.736 763 Y HA 0.143 4.496 4.550 -0.327 0.000 0.339 763 Y C 0.826 176.627 175.900 -0.163 0.000 1.301 763 Y CA -0.090 57.934 58.100 -0.127 0.000 1.676 763 Y CB -0.109 38.266 38.460 -0.142 0.000 1.725 763 Y HN 0.500 nan 8.280 nan 0.000 0.466 764 F N 1.962 121.820 119.950 -0.154 0.000 2.171 764 F HA 0.026 4.359 4.527 -0.324 0.000 0.300 764 F C 1.432 177.149 175.800 -0.138 0.000 1.090 764 F CA 1.161 59.058 58.000 -0.172 0.000 1.293 764 F CB -0.101 38.723 39.000 -0.295 0.000 1.013 764 F HN 0.391 nan 8.300 nan 0.000 0.486 765 A N -1.951 120.812 122.820 -0.095 0.000 2.586 765 A HA 0.470 4.594 4.320 -0.327 0.000 0.291 765 A C -2.167 175.086 177.584 -0.551 0.000 1.062 765 A CA -1.003 50.925 52.037 -0.183 0.000 0.666 765 A CB 0.127 19.099 19.000 -0.047 0.000 1.281 765 A HN -0.172 nan 8.150 nan 0.000 0.421 766 P HA -0.119 nan 4.420 nan 0.000 0.218 766 P C 0.347 177.508 177.300 -0.232 0.000 1.148 766 P CA 1.945 64.830 63.100 -0.358 0.000 0.822 766 P CB 0.104 31.783 31.700 -0.035 0.000 0.784 767 D N -1.846 118.477 120.400 -0.128 0.000 2.424 767 D HA 0.119 4.563 4.640 -0.327 0.000 0.220 767 D C 0.040 176.339 176.300 -0.002 0.000 1.150 767 D CA -0.160 53.820 54.000 -0.033 0.000 0.831 767 D CB -0.270 40.541 40.800 0.018 0.000 0.981 767 D HN 0.091 nan 8.370 nan 0.000 0.500 768 L N 0.924 122.106 121.223 -0.068 0.000 2.457 768 L HA 0.284 4.428 4.340 -0.327 0.000 0.259 768 L C -1.644 175.275 176.870 0.082 0.000 1.377 768 L CA -0.586 54.247 54.840 -0.012 0.000 0.887 768 L CB 1.468 43.492 42.059 -0.058 0.000 1.085 768 L HN -0.201 nan 8.230 nan 0.000 0.509 769 V N 2.865 122.841 119.914 0.103 0.000 2.398 769 V HA 0.463 4.387 4.120 -0.327 0.000 0.286 769 V C -0.281 176.053 176.094 0.399 0.000 1.026 769 V CA -0.401 62.001 62.300 0.171 0.000 0.868 769 V CB 1.382 33.221 31.823 0.028 0.000 0.982 769 V HN 0.266 nan 8.190 nan 0.000 0.443 770 F N 4.895 124.936 119.950 0.153 0.000 2.410 770 F HA 0.474 4.804 4.527 -0.328 0.000 0.349 770 F C 0.619 176.484 175.800 0.108 0.000 1.117 770 F CA -1.243 56.842 58.000 0.141 0.000 1.104 770 F CB 1.179 40.336 39.000 0.262 0.000 1.122 770 F HN 0.678 nan 8.300 nan 0.000 0.483 771 N N 1.446 120.262 118.700 0.193 0.000 2.491 771 N HA 0.207 4.751 4.740 -0.327 0.000 0.279 771 N C 0.614 176.227 175.510 0.172 0.000 1.236 771 N CA -0.626 52.519 53.050 0.157 0.000 0.982 771 N CB 0.416 38.977 38.487 0.123 0.000 1.194 771 N HN 0.447 nan 8.380 nan 0.000 0.582 772 E N -1.070 119.238 120.200 0.180 0.000 2.153 772 E HA -0.229 3.925 4.350 -0.327 0.000 0.194 772 E C 1.076 177.837 176.600 0.269 0.000 0.988 772 E CA 1.067 57.611 56.400 0.240 0.000 0.811 772 E CB -0.350 29.503 29.700 0.255 0.000 0.746 772 E HN 0.622 nan 8.360 nan 0.000 0.466 773 Y N 1.645 121.996 120.300 0.084 0.000 2.145 773 Y HA -0.198 4.155 4.550 -0.328 0.000 0.286 773 Y C 2.382 178.302 175.900 0.034 0.000 1.145 773 Y CA 1.750 59.878 58.100 0.047 0.000 1.148 773 Y CB -0.086 38.372 38.460 -0.004 0.000 0.981 773 Y HN -0.163 nan 8.280 nan 0.000 0.507 774 R N -0.683 119.758 120.500 -0.099 0.000 2.115 774 R HA -0.092 4.052 4.340 -0.327 0.000 0.226 774 R C 2.343 178.420 176.300 -0.373 0.000 1.100 774 R CA 1.464 57.290 56.100 -0.457 0.000 0.980 774 R CB -0.198 29.613 30.300 -0.816 0.000 0.875 774 R HN 0.410 nan 8.270 nan 0.000 0.445 775 M N -0.848 118.754 119.600 0.003 0.000 2.117 775 M HA -0.227 4.057 4.480 -0.327 0.000 0.262 775 M C 2.283 178.744 176.300 0.268 0.000 1.065 775 M CA 1.564 57.009 55.300 0.242 0.000 1.114 775 M CB -0.443 32.270 32.600 0.188 0.000 1.361 775 M HN 0.307 nan 8.290 nan 0.000 0.408 776 H N 0.491 119.672 119.070 0.184 0.000 2.357 776 H HA -0.121 4.238 4.556 -0.328 0.000 0.301 776 H C 1.905 177.198 175.328 -0.058 0.000 1.082 776 H CA 1.674 57.778 56.048 0.094 0.000 1.342 776 H CB 0.018 29.761 29.762 -0.031 0.000 1.389 776 H HN 0.252 nan 8.280 nan 0.000 0.511 777 K N 0.681 121.020 120.400 -0.101 0.000 2.283 777 K HA -0.076 4.048 4.320 -0.327 0.000 0.202 777 K C 2.282 178.897 176.600 0.023 0.000 1.048 777 K CA 1.144 57.345 56.287 -0.143 0.000 0.948 777 K CB 0.059 32.376 32.500 -0.304 0.000 0.742 777 K HN 0.314 nan 8.250 nan 0.000 0.458 778 S N -0.008 115.716 115.700 0.041 0.000 2.522 778 S HA -0.008 4.266 4.470 -0.327 0.000 0.227 778 S C 0.515 175.299 174.600 0.308 0.000 0.986 778 S CA 0.274 58.605 58.200 0.219 0.000 0.929 778 S CB -0.198 63.122 63.200 0.200 0.000 0.769 778 S HN 0.387 nan 8.310 nan 0.000 0.529 779 R N -0.730 119.829 120.500 0.097 0.000 3.951 779 R HA -0.131 4.013 4.340 -0.327 0.000 0.352 779 R C -0.320 175.958 176.300 -0.037 0.000 1.178 779 R CA 1.438 57.567 56.100 0.048 0.000 0.949 779 R CB -2.437 27.940 30.300 0.129 0.000 1.452 779 R HN 0.532 nan 8.270 nan 0.000 0.540 780 M N -1.073 118.444 119.600 -0.139 0.000 2.785 780 M HA 0.151 4.435 4.480 -0.327 0.000 0.374 780 M C 0.761 177.029 176.300 -0.053 0.000 1.221 780 M CA -0.242 54.867 55.300 -0.319 0.000 0.912 780 M CB 0.354 32.646 32.600 -0.513 0.000 1.355 780 M HN 0.137 nan 8.290 nan 0.000 0.513 781 Y N 1.805 122.073 120.300 -0.054 0.000 2.097 781 Y HA -0.322 4.032 4.550 -0.327 0.000 0.282 781 Y C 2.633 178.547 175.900 0.023 0.000 1.152 781 Y CA 2.660 60.771 58.100 0.018 0.000 1.136 781 Y CB 0.025 38.505 38.460 0.032 0.000 0.975 781 Y HN 0.466 nan 8.280 nan 0.000 0.498 782 S N -0.364 115.443 115.700 0.178 0.000 2.370 782 S HA -0.291 3.983 4.470 -0.327 0.000 0.226 782 S C 1.751 176.340 174.600 -0.017 0.000 1.033 782 S CA 1.547 59.805 58.200 0.097 0.000 1.011 782 S CB -0.709 62.560 63.200 0.116 0.000 0.852 782 S HN 0.578 nan 8.310 nan 0.000 0.457 783 Q N 0.675 120.453 119.800 -0.036 0.000 2.084 783 Q HA 0.054 4.198 4.340 -0.327 0.000 0.202 783 Q C 2.530 178.486 176.000 -0.073 0.000 0.978 783 Q CA 1.673 57.444 55.803 -0.052 0.000 0.844 783 Q CB -1.097 27.596 28.738 -0.075 0.000 0.898 783 Q HN 0.673 nan 8.270 nan 0.000 0.426 784 C N -0.607 118.635 119.300 -0.098 0.000 2.429 784 C HA -0.087 4.177 4.460 -0.327 0.000 0.277 784 C C 2.577 177.479 174.990 -0.148 0.000 1.262 784 C CA 0.593 59.553 59.018 -0.097 0.000 1.733 784 C CB -0.776 26.935 27.740 -0.048 0.000 2.010 784 C HN 0.348 nan 8.230 nan 0.000 0.483 785 V N 0.748 120.520 119.914 -0.237 0.000 2.515 785 V HA -0.190 3.734 4.120 -0.327 0.000 0.250 785 V C 2.495 178.563 176.094 -0.044 0.000 1.058 785 V CA 1.727 63.922 62.300 -0.175 0.000 1.064 785 V CB -0.677 31.022 31.823 -0.206 0.000 0.675 785 V HN 0.521 nan 8.190 nan 0.000 0.461 786 R N -0.572 119.904 120.500 -0.040 0.000 2.115 786 R HA -0.003 4.141 4.340 -0.327 0.000 0.226 786 R C 2.255 178.560 176.300 0.008 0.000 1.100 786 R CA 1.291 57.386 56.100 -0.008 0.000 0.980 786 R CB -0.273 30.014 30.300 -0.023 0.000 0.875 786 R HN 0.447 nan 8.270 nan 0.000 0.445 787 M N -0.240 119.341 119.600 -0.032 0.000 2.319 787 M HA -0.063 4.221 4.480 -0.327 0.000 0.265 787 M C 2.356 178.622 176.300 -0.056 0.000 1.068 787 M CA 1.170 56.441 55.300 -0.047 0.000 1.118 787 M CB -0.158 32.378 32.600 -0.107 0.000 1.395 787 M HN 0.070 nan 8.290 nan 0.000 0.435 788 R N -0.260 120.206 120.500 -0.056 0.000 2.092 788 R HA -0.181 3.963 4.340 -0.327 0.000 0.231 788 R C 2.333 178.586 176.300 -0.079 0.000 1.119 788 R CA 1.317 57.376 56.100 -0.067 0.000 0.970 788 R CB -0.356 29.913 30.300 -0.052 0.000 0.864 788 R HN 0.413 nan 8.270 nan 0.000 0.440 789 H N 0.653 119.660 119.070 -0.106 0.000 2.389 789 H HA -0.124 4.222 4.556 -0.349 0.000 0.299 789 H C 1.956 177.164 175.328 -0.200 0.000 1.081 789 H CA 1.549 57.529 56.048 -0.114 0.000 1.345 789 H CB 0.081 29.840 29.762 -0.004 0.000 1.393 789 H HN 0.248 nan 8.280 nan 0.000 0.520 790 L N 0.394 121.628 121.223 0.019 0.000 2.046 790 L HA -0.140 4.004 4.340 -0.327 0.000 0.208 790 L C 2.791 179.508 176.870 -0.256 0.000 1.077 790 L CA 2.129 56.908 54.840 -0.101 0.000 0.747 790 L CB -1.154 40.885 42.059 -0.034 0.000 0.896 790 L HN 0.163 nan 8.230 nan 0.000 0.432 791 S N -1.034 114.593 115.700 -0.121 0.000 2.370 791 S HA -0.273 4.001 4.470 -0.327 0.000 0.226 791 S C 1.947 176.394 174.600 -0.254 0.000 1.033 791 S CA 1.768 59.957 58.200 -0.018 0.000 1.011 791 S CB -0.290 62.880 63.200 -0.051 0.000 0.852 791 S HN 0.722 nan 8.310 nan 0.000 0.457 792 Q N 0.170 119.639 119.800 -0.552 0.000 2.167 792 Q HA -0.065 4.079 4.340 -0.327 0.000 0.202 792 Q C 2.210 177.390 176.000 -1.366 0.000 0.970 792 Q CA 1.211 56.369 55.803 -1.075 0.000 0.855 792 Q CB -0.181 27.627 28.738 -1.551 0.000 0.911 792 Q HN 0.635 nan 8.270 nan 0.000 0.438 793 E N 0.313 119.955 120.200 -0.930 0.000 2.110 793 E HA -0.166 3.988 4.350 -0.327 0.000 0.193 793 E C 1.729 178.065 176.600 -0.440 0.000 0.988 793 E CA 0.856 56.964 56.400 -0.486 0.000 0.804 793 E CB -0.137 29.396 29.700 -0.278 0.000 0.745 793 E HN 0.331 nan 8.360 nan 0.000 0.458 794 F N 0.874 120.517 119.950 -0.512 0.000 2.161 794 F HA -0.114 4.221 4.527 -0.319 0.000 0.300 794 F C 2.504 177.727 175.800 -0.961 0.000 1.089 794 F CA 1.427 59.082 58.000 -0.576 0.000 1.282 794 F CB -0.841 37.781 39.000 -0.630 0.000 1.010 794 F HN 0.062 nan 8.300 nan 0.000 0.485 795 G N -1.126 106.944 108.800 -1.216 0.000 2.395 795 G HA2 -0.181 3.583 3.960 -0.327 0.000 0.214 795 G HA3 -0.181 3.583 3.960 -0.327 0.000 0.214 795 G C 1.414 176.198 174.900 -0.194 0.000 1.177 795 G CA 0.403 44.948 45.100 -0.925 0.000 0.794 795 G HN 0.235 nan 8.290 nan 0.000 0.532 796 W N 0.941 122.122 121.300 -0.198 0.000 2.338 796 W HA 0.094 4.767 4.660 0.021 0.000 0.304 796 W C 2.258 178.737 176.519 -0.066 0.000 1.212 796 W CA 0.394 57.678 57.345 -0.102 0.000 1.264 796 W CB -1.063 28.331 29.460 -0.109 0.000 1.142 796 W HN 0.129 nan 8.180 nan 0.000 0.512 797 L N 0.184 121.494 121.223 0.146 0.000 2.591 797 L HA 0.036 4.180 4.340 -0.327 0.000 0.228 797 L C 0.709 177.639 176.870 0.100 0.000 1.133 797 L CA 0.318 55.223 54.840 0.109 0.000 0.880 797 L CB -0.871 41.236 42.059 0.081 0.000 1.033 797 L HN 0.009 nan 8.230 nan 0.000 0.450 798 Q N 0.875 120.721 119.800 0.076 0.000 2.435 798 Q HA -0.204 3.940 4.340 -0.327 0.000 0.312 798 Q C -0.258 175.839 176.000 0.163 0.000 1.333 798 Q CA 0.204 56.070 55.803 0.106 0.000 0.883 798 Q CB -1.147 27.660 28.738 0.116 0.000 1.170 798 Q HN 0.309 nan 8.270 nan 0.000 0.443 799 I N 1.463 122.158 120.570 0.208 0.000 2.618 799 I HA -0.008 3.966 4.170 -0.327 0.000 0.284 799 I C 1.638 177.986 176.117 0.384 0.000 1.146 799 I CA 0.887 62.384 61.300 0.328 0.000 1.425 799 I CB 0.061 38.385 38.000 0.540 0.000 1.383 799 I HN 0.256 nan 8.210 nan 0.000 0.562 800 T N 4.351 119.076 114.554 0.284 0.000 2.899 800 T HA 0.308 4.462 4.350 -0.327 0.000 0.284 800 T C -1.819 173.006 174.700 0.209 0.000 1.004 800 T CA -1.649 60.610 62.100 0.265 0.000 1.043 800 T CB 1.403 70.379 68.868 0.180 0.000 1.013 800 T HN 0.311 nan 8.240 nan 0.000 0.518 801 P HA -0.065 nan 4.420 nan 0.000 0.218 801 P C 1.399 178.716 177.300 0.029 0.000 1.148 801 P CA 0.941 64.074 63.100 0.055 0.000 0.822 801 P CB 0.064 31.875 31.700 0.186 0.000 0.784 802 Q N -0.545 119.303 119.800 0.081 0.000 2.137 802 Q HA -0.088 4.056 4.340 -0.327 0.000 0.198 802 Q C 1.995 178.050 176.000 0.092 0.000 0.960 802 Q CA 1.285 57.136 55.803 0.080 0.000 0.847 802 Q CB -0.710 28.086 28.738 0.096 0.000 0.915 802 Q HN 0.392 nan 8.270 nan 0.000 0.448 803 E N -0.359 119.911 120.200 0.117 0.000 2.106 803 E HA -0.153 4.001 4.350 -0.327 0.000 0.192 803 E C 1.546 178.233 176.600 0.144 0.000 0.984 803 E CA 0.788 57.276 56.400 0.147 0.000 0.806 803 E CB -0.193 29.613 29.700 0.177 0.000 0.750 803 E HN 0.303 nan 8.360 nan 0.000 0.458 804 F N 1.745 121.641 119.950 -0.090 0.000 2.095 804 F HA -0.195 4.135 4.527 -0.328 0.000 0.298 804 F C 1.855 177.619 175.800 -0.061 0.000 1.104 804 F CA 1.365 59.233 58.000 -0.219 0.000 1.232 804 F CB -0.283 38.037 39.000 -1.132 0.000 0.987 804 F HN -0.097 nan 8.300 nan 0.000 0.475 805 L N -0.645 120.350 121.223 -0.380 0.000 2.046 805 L HA -0.278 3.866 4.340 -0.327 0.000 0.208 805 L C 2.860 179.676 176.870 -0.090 0.000 1.077 805 L CA 1.517 56.159 54.840 -0.331 0.000 0.747 805 L CB -1.072 40.933 42.059 -0.091 0.000 0.896 805 L HN 0.429 nan 8.230 nan 0.000 0.432 806 C N 0.041 119.380 119.300 0.064 0.000 2.440 806 C HA -0.130 4.134 4.460 -0.327 0.000 0.278 806 C C 2.902 178.015 174.990 0.205 0.000 1.295 806 C CA 0.592 59.760 59.018 0.249 0.000 1.738 806 C CB -0.474 27.450 27.740 0.307 0.000 1.987 806 C HN 0.439 nan 8.230 nan 0.000 0.492 807 M N 0.321 119.985 119.600 0.106 0.000 2.117 807 M HA -0.153 4.131 4.480 -0.327 0.000 0.262 807 M C 2.297 178.525 176.300 -0.121 0.000 1.065 807 M CA 2.005 57.324 55.300 0.031 0.000 1.114 807 M CB -0.591 32.076 32.600 0.112 0.000 1.361 807 M HN 0.367 nan 8.290 nan 0.000 0.408 808 K N 0.733 121.069 120.400 -0.106 0.000 2.057 808 K HA -0.135 3.989 4.320 -0.327 0.000 0.207 808 K C 1.956 178.592 176.600 0.060 0.000 1.049 808 K CA 1.565 57.780 56.287 -0.121 0.000 0.931 808 K CB -0.123 32.205 32.500 -0.287 0.000 0.714 808 K HN 0.273 nan 8.250 nan 0.000 0.440 809 A N 1.225 124.174 122.820 0.216 0.000 1.933 809 A HA -0.133 3.991 4.320 -0.327 0.000 0.218 809 A C 2.106 179.737 177.584 0.078 0.000 1.175 809 A CA 1.160 53.366 52.037 0.281 0.000 0.628 809 A CB -0.595 18.647 19.000 0.404 0.000 0.814 809 A HN 0.419 nan 8.150 nan 0.000 0.444 810 L N -0.646 120.688 121.223 0.184 0.000 2.131 810 L HA -0.112 4.032 4.340 -0.327 0.000 0.210 810 L C 2.372 179.283 176.870 0.068 0.000 1.092 810 L CA 0.943 55.911 54.840 0.214 0.000 0.759 810 L CB -0.225 41.976 42.059 0.237 0.000 0.903 810 L HN 0.427 nan 8.230 nan 0.000 0.435 811 L N -0.757 120.438 121.223 -0.047 0.000 2.131 811 L HA -0.252 3.892 4.340 -0.327 0.000 0.210 811 L C 2.426 179.250 176.870 -0.078 0.000 1.092 811 L CA 0.646 55.431 54.840 -0.092 0.000 0.759 811 L CB -0.270 41.687 42.059 -0.170 0.000 0.903 811 L HN 0.321 nan 8.230 nan 0.000 0.435 812 L N -0.749 120.356 121.223 -0.196 0.000 2.191 812 L HA -0.135 4.009 4.340 -0.327 0.000 0.212 812 L C 0.986 177.614 176.870 -0.404 0.000 1.103 812 L CA 1.719 56.340 54.840 -0.365 0.000 0.769 812 L CB -0.300 41.328 42.059 -0.718 0.000 0.908 812 L HN 0.042 nan 8.230 nan 0.000 0.438 813 F N -1.096 118.908 119.950 0.091 0.000 2.925 813 F HA 0.351 4.681 4.527 -0.327 0.000 0.302 813 F C 1.297 177.223 175.800 0.210 0.000 1.189 813 F CA -0.238 57.856 58.000 0.157 0.000 1.346 813 F CB -0.470 38.388 39.000 -0.237 0.000 0.954 813 F HN -0.078 nan 8.300 nan 0.000 0.506 814 S N 0.748 116.591 115.700 0.238 0.000 2.749 814 S HA 0.384 4.658 4.470 -0.327 0.000 0.246 814 S C -0.017 174.599 174.600 0.027 0.000 1.023 814 S CA -0.175 58.080 58.200 0.092 0.000 1.012 814 S CB 0.301 63.481 63.200 -0.034 0.000 0.942 814 S HN 0.360 nan 8.310 nan 0.000 0.531 815 I N 2.364 122.994 120.570 0.100 0.000 2.571 815 I HA 0.528 4.502 4.170 -0.327 0.000 0.286 815 I C -1.752 174.333 176.117 -0.054 0.000 1.134 815 I CA -1.068 60.228 61.300 -0.006 0.000 1.052 815 I CB 1.208 39.217 38.000 0.014 0.000 1.237 815 I HN 0.181 nan 8.210 nan 0.000 0.435 816 I N 4.741 125.217 120.570 -0.157 0.000 2.934 816 I HA 0.761 4.735 4.170 -0.327 0.000 0.306 816 I C -2.899 173.069 176.117 -0.249 0.000 1.110 816 I CA -2.703 58.449 61.300 -0.246 0.000 1.019 816 I CB 2.067 39.876 38.000 -0.318 0.000 1.227 816 I HN 0.234 nan 8.210 nan 0.000 0.434 817 P HA 0.206 nan 4.420 nan 0.000 0.279 817 P C 0.795 178.015 177.300 -0.133 0.000 1.239 817 P CA -0.422 62.565 63.100 -0.188 0.000 0.789 817 P CB 1.504 33.136 31.700 -0.113 0.000 0.933 818 V N 1.763 121.610 119.914 -0.112 0.000 2.407 818 V HA -0.195 3.729 4.120 -0.327 0.000 0.248 818 V C 1.156 177.210 176.094 -0.066 0.000 1.055 818 V CA 1.938 64.191 62.300 -0.079 0.000 1.049 818 V CB -0.900 30.883 31.823 -0.066 0.000 0.662 818 V HN 0.543 nan 8.190 nan 0.000 0.455 819 D N 0.202 120.563 120.400 -0.065 0.000 2.336 819 D HA 0.303 4.747 4.640 -0.327 0.000 0.229 819 D C 1.102 177.366 176.300 -0.059 0.000 1.061 819 D CA 1.068 55.036 54.000 -0.054 0.000 0.875 819 D CB -0.115 40.658 40.800 -0.046 0.000 0.904 819 D HN 0.520 nan 8.370 nan 0.000 0.525 820 G N 0.125 108.881 108.800 -0.074 0.000 2.755 820 G HA2 -0.226 3.538 3.960 -0.327 0.000 0.686 820 G HA3 -0.226 3.538 3.960 -0.327 0.000 0.686 820 G C -0.306 174.541 174.900 -0.087 0.000 1.427 820 G CA -0.742 44.308 45.100 -0.084 0.000 0.873 820 G HN 0.213 nan 8.290 nan 0.000 0.580 821 L N 1.169 122.329 121.223 -0.105 0.000 2.469 821 L HA 0.386 4.530 4.340 -0.327 0.000 0.253 821 L C 1.992 178.807 176.870 -0.092 0.000 1.143 821 L CA -1.124 53.658 54.840 -0.096 0.000 0.804 821 L CB 0.414 42.405 42.059 -0.113 0.000 1.214 821 L HN 0.574 nan 8.230 nan 0.000 0.476 822 K N 0.490 120.816 120.400 -0.125 0.000 2.063 822 K HA -0.097 4.027 4.320 -0.327 0.000 0.208 822 K C 0.149 176.692 176.600 -0.095 0.000 1.048 822 K CA 1.536 57.710 56.287 -0.189 0.000 0.928 822 K CB -0.379 31.823 32.500 -0.498 0.000 0.713 822 K HN 0.431 nan 8.250 nan 0.000 0.442 823 N N 0.795 119.485 118.700 -0.016 0.000 2.804 823 N HA 0.057 4.601 4.740 -0.327 0.000 0.251 823 N C 0.304 175.825 175.510 0.018 0.000 1.250 823 N CA -0.110 52.929 53.050 -0.018 0.000 0.820 823 N CB 1.509 40.073 38.487 0.129 0.000 1.156 823 N HN -0.057 nan 8.380 nan 0.000 0.512 824 Q N 1.401 121.187 119.800 -0.024 0.000 2.124 824 Q HA -0.018 4.126 4.340 -0.327 0.000 0.202 824 Q C 1.182 177.233 176.000 0.084 0.000 0.977 824 Q CA 1.778 57.603 55.803 0.037 0.000 0.850 824 Q CB 0.229 28.961 28.738 -0.011 0.000 0.901 824 Q HN 0.372 nan 8.270 nan 0.000 0.429 825 K N -0.847 119.521 120.400 -0.053 0.000 2.063 825 K HA -0.141 3.983 4.320 -0.327 0.000 0.208 825 K C 1.788 178.412 176.600 0.040 0.000 1.048 825 K CA 1.367 57.611 56.287 -0.071 0.000 0.928 825 K CB -0.230 32.137 32.500 -0.222 0.000 0.713 825 K HN 0.206 nan 8.250 nan 0.000 0.442 826 F N -0.020 119.965 119.950 0.057 0.000 2.234 826 F HA -0.122 4.208 4.527 -0.327 0.000 0.299 826 F C 2.110 177.924 175.800 0.024 0.000 1.087 826 F CA 0.501 58.517 58.000 0.027 0.000 1.340 826 F CB -0.842 38.173 39.000 0.025 0.000 1.031 826 F HN -0.016 nan 8.300 nan 0.000 0.500 827 F N 1.293 121.325 119.950 0.136 0.000 2.146 827 F HA -0.174 4.156 4.527 -0.327 0.000 0.298 827 F C 2.087 177.894 175.800 0.011 0.000 1.096 827 F CA 1.596 59.629 58.000 0.056 0.000 1.275 827 F CB -0.401 38.644 39.000 0.075 0.000 1.008 827 F HN -0.161 nan 8.300 nan 0.000 0.480 828 D N 0.277 120.758 120.400 0.136 0.000 2.117 828 D HA -0.165 4.279 4.640 -0.327 0.000 0.197 828 D C 2.192 178.442 176.300 -0.084 0.000 0.987 828 D CA 1.109 55.122 54.000 0.022 0.000 0.829 828 D CB -0.399 40.456 40.800 0.091 0.000 0.961 828 D HN 0.338 nan 8.370 nan 0.000 0.460 829 E N 0.408 120.587 120.200 -0.035 0.000 2.051 829 E HA -0.126 4.028 4.350 -0.327 0.000 0.192 829 E C 2.186 178.710 176.600 -0.126 0.000 0.991 829 E CA 0.254 56.629 56.400 -0.042 0.000 0.799 829 E CB -0.331 29.390 29.700 0.035 0.000 0.748 829 E HN 0.183 nan 8.360 nan 0.000 0.449 830 L N 1.394 122.488 121.223 -0.215 0.000 2.046 830 L HA -0.150 3.994 4.340 -0.327 0.000 0.208 830 L C 2.586 179.211 176.870 -0.407 0.000 1.077 830 L CA 1.790 56.430 54.840 -0.334 0.000 0.747 830 L CB -0.439 41.301 42.059 -0.531 0.000 0.896 830 L HN 0.006 nan 8.230 nan 0.000 0.432 831 R N -0.844 119.316 120.500 -0.567 0.000 2.096 831 R HA -0.208 3.936 4.340 -0.327 0.000 0.235 831 R C 2.356 178.598 176.300 -0.097 0.000 1.127 831 R CA 1.955 57.824 56.100 -0.385 0.000 0.968 831 R CB -0.381 29.662 30.300 -0.427 0.000 0.861 831 R HN 0.474 nan 8.270 nan 0.000 0.440 832 M N 0.555 120.096 119.600 -0.099 0.000 2.117 832 M HA -0.172 4.112 4.480 -0.327 0.000 0.262 832 M C 1.261 177.533 176.300 -0.046 0.000 1.065 832 M CA 1.998 57.278 55.300 -0.032 0.000 1.114 832 M CB -0.160 32.417 32.600 -0.038 0.000 1.361 832 M HN 0.289 nan 8.290 nan 0.000 0.408 833 N N -1.100 117.544 118.700 -0.093 0.000 2.166 833 N HA -0.183 4.361 4.740 -0.327 0.000 0.186 833 N C 1.405 176.757 175.510 -0.264 0.000 1.019 833 N CA 1.446 54.390 53.050 -0.177 0.000 0.856 833 N CB -0.186 38.179 38.487 -0.204 0.000 0.993 833 N HN 0.392 nan 8.380 nan 0.000 0.426 834 Y N 1.147 121.339 120.300 -0.180 0.000 2.293 834 Y HA -0.016 4.337 4.550 -0.328 0.000 0.291 834 Y C 2.059 177.948 175.900 -0.019 0.000 1.137 834 Y CA 0.689 58.733 58.100 -0.094 0.000 1.202 834 Y CB -0.016 38.481 38.460 0.062 0.000 0.990 834 Y HN 0.066 nan 8.280 nan 0.000 0.537 835 I N -0.341 120.321 120.570 0.153 0.000 2.252 835 I HA -0.285 3.689 4.170 -0.327 0.000 0.245 835 I C 2.072 178.235 176.117 0.077 0.000 1.102 835 I CA 1.053 62.474 61.300 0.203 0.000 1.385 835 I CB -0.237 37.922 38.000 0.264 0.000 1.064 835 I HN 0.097 nan 8.210 nan 0.000 0.414 836 K N 0.708 121.084 120.400 -0.040 0.000 2.097 836 K HA -0.148 3.976 4.320 -0.327 0.000 0.206 836 K C 1.891 178.397 176.600 -0.157 0.000 1.049 836 K CA 1.186 57.410 56.287 -0.106 0.000 0.933 836 K CB -0.444 31.970 32.500 -0.142 0.000 0.717 836 K HN 0.334 nan 8.250 nan 0.000 0.442 837 E N 0.894 120.921 120.200 -0.289 0.000 2.110 837 E HA -0.154 4.000 4.350 -0.327 0.000 0.193 837 E C 2.055 178.591 176.600 -0.107 0.000 0.988 837 E CA 0.530 56.696 56.400 -0.389 0.000 0.804 837 E CB -0.300 28.778 29.700 -1.036 0.000 0.745 837 E HN 0.109 nan 8.360 nan 0.000 0.458 838 L N 1.911 123.140 121.223 0.011 0.000 2.083 838 L HA -0.163 3.981 4.340 -0.327 0.000 0.209 838 L C 1.538 178.480 176.870 0.121 0.000 1.083 838 L CA 1.810 56.726 54.840 0.126 0.000 0.752 838 L CB -0.455 41.726 42.059 0.202 0.000 0.899 838 L HN -0.096 nan 8.230 nan 0.000 0.433 839 D N -0.403 120.040 120.400 0.071 0.000 2.104 839 D HA -0.189 4.255 4.640 -0.327 0.000 0.194 839 D C 2.320 178.625 176.300 0.008 0.000 0.994 839 D CA 1.349 55.356 54.000 0.012 0.000 0.830 839 D CB -0.085 40.665 40.800 -0.082 0.000 0.959 839 D HN 0.382 nan 8.370 nan 0.000 0.452 840 R N 0.079 120.570 120.500 -0.014 0.000 2.092 840 R HA 0.010 4.154 4.340 -0.327 0.000 0.231 840 R C 2.568 178.887 176.300 0.031 0.000 1.119 840 R CA 0.623 56.717 56.100 -0.010 0.000 0.970 840 R CB -0.212 30.063 30.300 -0.042 0.000 0.864 840 R HN 0.249 nan 8.270 nan 0.000 0.440 841 I N 0.560 121.165 120.570 0.058 0.000 2.315 841 I HA -0.255 3.719 4.170 -0.327 0.000 0.248 841 I C 2.217 178.387 176.117 0.088 0.000 1.117 841 I CA 1.266 62.619 61.300 0.088 0.000 1.404 841 I CB -0.165 37.908 38.000 0.123 0.000 1.071 841 I HN 0.130 nan 8.210 nan 0.000 0.419 842 I N 0.550 121.177 120.570 0.094 0.000 2.252 842 I HA -0.171 3.803 4.170 -0.327 0.000 0.245 842 I C 1.791 177.951 176.117 0.072 0.000 1.102 842 I CA 0.363 61.723 61.300 0.100 0.000 1.385 842 I CB -0.331 37.750 38.000 0.135 0.000 1.064 842 I HN 0.149 nan 8.210 nan 0.000 0.414 853 S N 1.151 116.901 115.700 0.084 0.000 2.353 853 S HA -0.231 4.043 4.470 -0.327 0.000 0.222 853 S C 1.834 176.549 174.600 0.191 0.000 1.035 853 S CA 1.841 60.113 58.200 0.120 0.000 1.025 853 S CB -0.408 62.832 63.200 0.066 0.000 0.902 853 S HN 0.567 nan 8.310 nan 0.000 0.440 854 R N 0.829 121.409 120.500 0.134 0.000 2.105 854 R HA -0.096 4.048 4.340 -0.327 0.000 0.239 854 R C 2.430 178.854 176.300 0.208 0.000 1.135 854 R CA 1.375 57.563 56.100 0.147 0.000 0.967 854 R CB -0.132 30.218 30.300 0.083 0.000 0.861 854 R HN 0.110 nan 8.270 nan 0.000 0.442 855 R N -0.020 120.586 120.500 0.177 0.000 2.075 855 R HA -0.117 4.027 4.340 -0.327 0.000 0.232 855 R C 1.940 178.348 176.300 0.179 0.000 1.126 855 R CA 1.524 57.722 56.100 0.163 0.000 0.963 855 R CB -0.968 29.417 30.300 0.142 0.000 0.858 855 R HN 0.251 nan 8.270 nan 0.000 0.435 856 F N -0.153 119.836 119.950 0.066 0.000 2.171 856 F HA -0.179 4.154 4.527 -0.324 0.000 0.300 856 F C 1.849 177.668 175.800 0.031 0.000 1.090 856 F CA 1.541 59.548 58.000 0.011 0.000 1.293 856 F CB -0.542 38.453 39.000 -0.009 0.000 1.013 856 F HN 0.162 nan 8.300 nan 0.000 0.486 857 Y N 1.137 121.500 120.300 0.104 0.000 2.145 857 Y HA -0.265 4.083 4.550 -0.337 0.000 0.286 857 Y C 2.482 178.370 175.900 -0.020 0.000 1.145 857 Y CA 2.255 60.397 58.100 0.070 0.000 1.148 857 Y CB -0.757 37.764 38.460 0.102 0.000 0.981 857 Y HN 0.174 nan 8.280 nan 0.000 0.507 858 Q N -0.062 119.770 119.800 0.053 0.000 2.061 858 Q HA -0.203 3.941 4.340 -0.327 0.000 0.204 858 Q C 2.325 178.254 176.000 -0.118 0.000 0.984 858 Q CA 2.148 57.931 55.803 -0.032 0.000 0.846 858 Q CB -0.327 28.459 28.738 0.080 0.000 0.902 858 Q HN 0.516 nan 8.270 nan 0.000 0.421 859 L N 0.383 121.534 121.223 -0.120 0.000 2.093 859 L HA -0.149 3.995 4.340 -0.327 0.000 0.208 859 L C 2.693 179.416 176.870 -0.246 0.000 1.085 859 L CA 1.619 56.377 54.840 -0.137 0.000 0.755 859 L CB -1.097 40.889 42.059 -0.122 0.000 0.904 859 L HN 0.428 nan 8.230 nan 0.000 0.435 860 T N -3.024 111.251 114.554 -0.464 0.000 2.951 860 T HA -0.157 3.997 4.350 -0.327 0.000 0.268 860 T C 1.858 176.524 174.700 -0.057 0.000 1.073 860 T CA 0.826 62.643 62.100 -0.473 0.000 1.134 860 T CB -0.063 68.189 68.868 -1.026 0.000 0.884 860 T HN 0.011 nan 8.240 nan 0.000 0.479 861 K N 0.736 121.038 120.400 -0.164 0.000 2.062 861 K HA 0.196 4.321 4.320 -0.327 0.000 0.205 861 K C 2.019 178.578 176.600 -0.067 0.000 1.051 861 K CA 0.587 56.754 56.287 -0.200 0.000 0.941 861 K CB -0.785 31.410 32.500 -0.507 0.000 0.719 861 K HN 0.288 nan 8.250 nan 0.000 0.440 862 L N 0.608 121.790 121.223 -0.069 0.000 2.046 862 L HA -0.073 4.071 4.340 -0.327 0.000 0.208 862 L C 1.804 178.687 176.870 0.022 0.000 1.077 862 L CA 1.586 56.416 54.840 -0.017 0.000 0.747 862 L CB -0.435 41.617 42.059 -0.013 0.000 0.896 862 L HN 0.215 nan 8.230 nan 0.000 0.432 863 L N -0.708 120.515 121.223 0.000 0.000 2.042 863 L HA -0.249 3.895 4.340 -0.327 0.000 0.210 863 L C 2.228 179.121 176.870 0.037 0.000 1.076 863 L CA 1.466 56.284 54.840 -0.036 0.000 0.749 863 L CB -0.728 41.325 42.059 -0.011 0.000 0.893 863 L HN 0.293 nan 8.230 nan 0.000 0.432 864 D N -0.587 119.900 120.400 0.145 0.000 2.144 864 D HA -0.168 4.276 4.640 -0.327 0.000 0.199 864 D C 2.362 178.799 176.300 0.228 0.000 0.984 864 D CA 1.607 55.767 54.000 0.267 0.000 0.834 864 D CB -0.138 40.901 40.800 0.397 0.000 0.955 864 D HN 0.334 nan 8.370 nan 0.000 0.465 865 S N -0.250 115.525 115.700 0.126 0.000 2.469 865 S HA -0.111 4.163 4.470 -0.327 0.000 0.238 865 S C 2.083 176.735 174.600 0.087 0.000 0.998 865 S CA 0.700 58.954 58.200 0.089 0.000 0.957 865 S CB -0.447 62.779 63.200 0.043 0.000 0.764 865 S HN 0.091 nan 8.310 nan 0.000 0.514 866 V N 1.671 121.633 119.914 0.080 0.000 2.358 866 V HA -0.130 3.794 4.120 -0.327 0.000 0.246 866 V C 2.999 179.123 176.094 0.049 0.000 1.047 866 V CA 1.662 64.005 62.300 0.071 0.000 1.035 866 V CB -0.796 31.053 31.823 0.043 0.000 0.658 866 V HN 0.449 nan 8.190 nan 0.000 0.452 867 Q N -0.333 119.496 119.800 0.048 0.000 2.061 867 Q HA -0.181 3.963 4.340 -0.327 0.000 0.204 867 Q C 0.394 176.454 176.000 0.100 0.000 0.984 867 Q CA 2.178 58.003 55.803 0.036 0.000 0.846 867 Q CB -2.057 26.635 28.738 -0.077 0.000 0.902 867 Q HN 0.504 nan 8.270 nan 0.000 0.421 868 P HA -0.090 nan 4.420 nan 0.000 0.218 868 P C 1.406 178.742 177.300 0.060 0.000 1.149 868 P CA 1.008 64.175 63.100 0.111 0.000 0.817 868 P CB -0.122 31.634 31.700 0.093 0.000 0.785 869 I N -0.714 119.881 120.570 0.040 0.000 2.202 869 I HA -0.218 3.756 4.170 -0.327 0.000 0.242 869 I C 2.318 178.423 176.117 -0.020 0.000 1.091 869 I CA 1.394 62.701 61.300 0.011 0.000 1.368 869 I CB -0.894 37.112 38.000 0.010 0.000 1.058 869 I HN -0.091 nan 8.210 nan 0.000 0.410 870 A N 0.830 123.623 122.820 -0.044 0.000 1.940 870 A HA -0.266 3.858 4.320 -0.327 0.000 0.219 870 A C 2.332 179.810 177.584 -0.177 0.000 1.176 870 A CA 1.946 53.883 52.037 -0.167 0.000 0.631 870 A CB -0.553 18.351 19.000 -0.159 0.000 0.814 870 A HN 0.286 nan 8.150 nan 0.000 0.446 871 R N 0.286 120.786 120.500 0.001 0.000 2.081 871 R HA -0.101 4.043 4.340 -0.327 0.000 0.235 871 R C 1.950 178.316 176.300 0.109 0.000 1.131 871 R CA 2.052 58.214 56.100 0.104 0.000 0.960 871 R CB -0.500 29.866 30.300 0.109 0.000 0.856 871 R HN 0.680 nan 8.270 nan 0.000 0.436 872 E N -0.181 120.063 120.200 0.074 0.000 2.150 872 E HA -0.156 3.998 4.350 -0.327 0.000 0.193 872 E C 1.944 178.625 176.600 0.135 0.000 0.985 872 E CA 1.279 57.737 56.400 0.097 0.000 0.814 872 E CB -0.074 29.663 29.700 0.062 0.000 0.752 872 E HN 0.345 nan 8.360 nan 0.000 0.466 873 L N -0.255 121.010 121.223 0.069 0.000 2.109 873 L HA -0.151 3.993 4.340 -0.327 0.000 0.207 873 L C 2.275 179.279 176.870 0.224 0.000 1.086 873 L CA 1.136 56.036 54.840 0.100 0.000 0.760 873 L CB -0.433 41.603 42.059 -0.038 0.000 0.910 873 L HN 0.209 nan 8.230 nan 0.000 0.437 874 H N -1.216 117.937 119.070 0.140 0.000 2.353 874 H HA -0.228 4.132 4.556 -0.325 0.000 0.300 874 H C 2.356 177.795 175.328 0.185 0.000 1.090 874 H CA 1.209 57.338 56.048 0.134 0.000 1.327 874 H CB 0.276 30.086 29.762 0.080 0.000 1.383 874 H HN 0.200 nan 8.280 nan 0.000 0.508 875 Q N 0.617 120.601 119.800 0.306 0.000 2.050 875 Q HA -0.175 3.969 4.340 -0.327 0.000 0.202 875 Q C 2.081 178.271 176.000 0.316 0.000 0.980 875 Q CA 1.776 57.733 55.803 0.257 0.000 0.840 875 Q CB -0.517 28.335 28.738 0.190 0.000 0.898 875 Q HN 0.510 nan 8.270 nan 0.000 0.424 876 F N 0.160 120.217 119.950 0.178 0.000 2.102 876 F HA -0.189 4.143 4.527 -0.324 0.000 0.298 876 F C 1.923 177.842 175.800 0.197 0.000 1.105 876 F CA 2.146 60.246 58.000 0.168 0.000 1.239 876 F CB -0.727 38.355 39.000 0.137 0.000 0.991 876 F HN 0.059 nan 8.300 nan 0.000 0.474 877 T N 0.932 115.636 114.554 0.250 0.000 2.788 877 T HA -0.223 3.931 4.350 -0.327 0.000 0.268 877 T C 1.625 176.353 174.700 0.047 0.000 1.044 877 T CA 1.635 63.829 62.100 0.156 0.000 1.139 877 T CB -0.799 68.251 68.868 0.304 0.000 0.867 877 T HN 0.419 nan 8.240 nan 0.000 0.454 878 F N 2.611 122.556 119.950 -0.008 0.000 2.075 878 F HA -0.132 4.199 4.527 -0.327 0.000 0.297 878 F C 1.928 177.669 175.800 -0.100 0.000 1.113 878 F CA 1.454 59.419 58.000 -0.058 0.000 1.218 878 F CB -0.395 38.597 39.000 -0.012 0.000 0.984 878 F HN 0.028 nan 8.300 nan 0.000 0.472 879 D N 0.541 120.918 120.400 -0.038 0.000 2.149 879 D HA -0.187 4.257 4.640 -0.327 0.000 0.198 879 D C 2.248 178.397 176.300 -0.253 0.000 0.990 879 D CA 1.373 55.281 54.000 -0.154 0.000 0.839 879 D CB -0.702 40.089 40.800 -0.014 0.000 0.948 879 D HN 0.317 nan 8.370 nan 0.000 0.460 880 L N 0.643 121.695 121.223 -0.284 0.000 2.017 880 L HA -0.107 4.037 4.340 -0.327 0.000 0.208 880 L C 2.149 178.952 176.870 -0.111 0.000 1.073 880 L CA 1.278 56.015 54.840 -0.170 0.000 0.745 880 L CB -0.815 41.137 42.059 -0.179 0.000 0.894 880 L HN 0.015 nan 8.230 nan 0.000 0.432 881 L N -0.667 120.323 121.223 -0.388 0.000 2.042 881 L HA -0.191 3.953 4.340 -0.327 0.000 0.210 881 L C 2.295 178.939 176.870 -0.377 0.000 1.076 881 L CA 1.684 56.101 54.840 -0.706 0.000 0.749 881 L CB -0.632 40.858 42.059 -0.949 0.000 0.893 881 L HN 0.244 nan 8.230 nan 0.000 0.432 882 I N 0.444 120.767 120.570 -0.412 0.000 2.454 882 I HA -0.234 3.740 4.170 -0.327 0.000 0.254 882 I C 1.931 178.023 176.117 -0.043 0.000 1.156 882 I CA 1.585 62.713 61.300 -0.287 0.000 1.433 882 I CB -1.147 36.605 38.000 -0.414 0.000 1.082 882 I HN 0.578 nan 8.210 nan 0.000 0.432 883 K N -0.122 120.242 120.400 -0.059 0.000 2.469 883 K HA 0.177 4.301 4.320 -0.327 0.000 0.204 883 K C 1.533 178.087 176.600 -0.076 0.000 1.047 883 K CA 0.435 56.669 56.287 -0.089 0.000 1.072 883 K CB 0.061 32.483 32.500 -0.131 0.000 0.863 883 K HN 0.069 nan 8.250 nan 0.000 0.530 884 S N 2.204 117.968 115.700 0.108 0.000 2.392 884 S HA -0.292 3.982 4.470 -0.327 0.000 0.232 884 S C 2.010 176.709 174.600 0.164 0.000 1.041 884 S CA 1.568 59.893 58.200 0.209 0.000 1.026 884 S CB -1.097 62.300 63.200 0.327 0.000 0.845 884 S HN 0.688 nan 8.310 nan 0.000 0.465 885 H N 0.440 119.539 119.070 0.048 0.000 2.521 885 H HA 0.178 4.538 4.556 -0.327 0.000 0.286 885 H C 1.627 176.977 175.328 0.036 0.000 1.034 885 H CA 1.101 57.171 56.048 0.038 0.000 1.278 885 H CB -0.544 29.227 29.762 0.015 0.000 1.386 885 H HN 0.389 nan 8.280 nan 0.000 0.567 886 M N 1.230 120.594 119.600 -0.392 0.000 2.510 886 M HA 0.056 4.340 4.480 -0.327 0.000 0.256 886 M C 1.520 177.772 176.300 -0.079 0.000 1.132 886 M CA 0.482 55.621 55.300 -0.269 0.000 1.105 886 M CB 0.364 32.750 32.600 -0.355 0.000 1.375 886 M HN 0.306 nan 8.290 nan 0.000 0.477 887 V N -4.213 115.704 119.914 0.004 0.000 3.253 887 V HA 0.341 4.265 4.120 -0.327 0.000 0.320 887 V C 0.547 176.722 176.094 0.134 0.000 1.442 887 V CA -0.225 62.144 62.300 0.114 0.000 1.097 887 V CB -0.116 31.864 31.823 0.262 0.000 1.008 887 V HN 0.365 nan 8.190 nan 0.000 0.463 888 S N -0.239 115.510 115.700 0.081 0.000 3.682 888 S HA -0.133 4.141 4.470 -0.327 0.000 0.354 888 S C 0.181 174.797 174.600 0.027 0.000 1.034 888 S CA 0.793 59.029 58.200 0.060 0.000 1.084 888 S CB -1.681 61.549 63.200 0.049 0.000 0.903 888 S HN 0.763 nan 8.310 nan 0.000 0.470 889 V N 1.511 121.446 119.914 0.036 0.000 2.472 889 V HA 0.339 4.263 4.120 -0.327 0.000 0.290 889 V C 0.132 176.195 176.094 -0.052 0.000 1.037 889 V CA -0.694 61.558 62.300 -0.079 0.000 0.908 889 V CB 1.904 33.657 31.823 -0.116 0.000 0.985 889 V HN 0.353 nan 8.190 nan 0.000 0.454 890 D N 4.515 124.820 120.400 -0.157 0.000 2.359 890 D HA 0.456 4.900 4.640 -0.327 0.000 0.230 890 D C -0.792 175.395 176.300 -0.189 0.000 1.118 890 D CA 0.112 54.062 54.000 -0.084 0.000 0.844 890 D CB 0.709 41.473 40.800 -0.060 0.000 1.059 890 D HN 0.285 nan 8.370 nan 0.000 0.493 891 F N 2.606 122.564 119.950 0.013 0.000 2.404 891 F HA 0.368 4.698 4.527 -0.327 0.000 0.354 891 F C -1.704 174.120 175.800 0.040 0.000 1.122 891 F CA -2.141 55.874 58.000 0.026 0.000 1.080 891 F CB 1.165 40.179 39.000 0.023 0.000 1.131 891 F HN 0.144 nan 8.300 nan 0.000 0.471 892 P HA 0.031 nan 4.420 nan 0.000 0.271 892 P C 0.847 178.249 177.300 0.169 0.000 1.218 892 P CA -0.167 63.025 63.100 0.153 0.000 0.780 892 P CB 0.771 32.555 31.700 0.140 0.000 0.901 893 E N 1.870 122.138 120.200 0.113 0.000 2.055 893 E HA -0.292 3.862 4.350 -0.327 0.000 0.209 893 E C 1.468 178.126 176.600 0.098 0.000 1.036 893 E CA 1.682 58.136 56.400 0.090 0.000 0.849 893 E CB -0.214 29.521 29.700 0.058 0.000 0.767 893 E HN 0.269 nan 8.360 nan 0.000 0.461 894 M N 0.176 119.831 119.600 0.092 0.000 2.108 894 M HA -0.176 4.108 4.480 -0.327 0.000 0.261 894 M C 2.415 178.813 176.300 0.165 0.000 1.066 894 M CA 1.539 56.890 55.300 0.085 0.000 1.107 894 M CB -0.760 31.859 32.600 0.032 0.000 1.356 894 M HN 0.394 nan 8.290 nan 0.000 0.406 895 M N -0.568 119.188 119.600 0.259 0.000 2.099 895 M HA -0.159 4.125 4.480 -0.327 0.000 0.262 895 M C 2.081 178.544 176.300 0.272 0.000 1.067 895 M CA 2.006 57.548 55.300 0.403 0.000 1.124 895 M CB -0.233 32.648 32.600 0.468 0.000 1.353 895 M HN 0.202 nan 8.290 nan 0.000 0.410 896 A N 0.148 123.084 122.820 0.193 0.000 1.908 896 A HA -0.255 3.869 4.320 -0.327 0.000 0.218 896 A C 1.989 179.598 177.584 0.042 0.000 1.181 896 A CA 2.116 54.183 52.037 0.050 0.000 0.627 896 A CB -0.998 18.024 19.000 0.036 0.000 0.818 896 A HN 0.743 nan 8.150 nan 0.000 0.445 897 E N -0.203 120.042 120.200 0.075 0.000 2.051 897 E HA -0.171 3.983 4.350 -0.327 0.000 0.192 897 E C 1.915 178.566 176.600 0.085 0.000 0.991 897 E CA 1.308 57.745 56.400 0.061 0.000 0.799 897 E CB -0.220 29.512 29.700 0.053 0.000 0.748 897 E HN 0.664 nan 8.360 nan 0.000 0.449 898 I N 0.885 121.538 120.570 0.138 0.000 2.226 898 I HA -0.268 3.706 4.170 -0.327 0.000 0.245 898 I C 2.380 178.595 176.117 0.164 0.000 1.100 898 I CA 0.907 62.314 61.300 0.178 0.000 1.374 898 I CB -0.163 38.031 38.000 0.323 0.000 1.057 898 I HN 0.210 nan 8.210 nan 0.000 0.413 899 I N 0.443 121.103 120.570 0.151 0.000 2.394 899 I HA -0.254 3.720 4.170 -0.327 0.000 0.251 899 I C 2.587 178.780 176.117 0.126 0.000 1.136 899 I CA 1.649 63.020 61.300 0.118 0.000 1.425 899 I CB -0.324 37.697 38.000 0.035 0.000 1.079 899 I HN 0.304 nan 8.210 nan 0.000 0.425 900 S N -0.568 115.179 115.700 0.079 0.000 2.478 900 S HA 0.051 4.325 4.470 -0.327 0.000 0.222 900 S C 1.692 176.346 174.600 0.090 0.000 1.008 900 S CA 0.256 58.508 58.200 0.087 0.000 0.928 900 S CB -0.033 63.179 63.200 0.020 0.000 0.781 900 S HN 0.214 nan 8.310 nan 0.000 0.518 901 V N 0.945 120.906 119.914 0.079 0.000 2.690 901 V HA 0.103 4.027 4.120 -0.327 0.000 0.240 901 V C 2.625 178.771 176.094 0.086 0.000 1.078 901 V CA 0.734 63.075 62.300 0.069 0.000 1.102 901 V CB -0.250 31.605 31.823 0.055 0.000 0.800 901 V HN 0.347 nan 8.190 nan 0.000 0.479 902 Q N -0.206 119.659 119.800 0.108 0.000 2.200 902 Q HA 0.063 4.207 4.340 -0.327 0.000 0.197 902 Q C 2.371 178.439 176.000 0.114 0.000 0.953 902 Q CA 1.035 56.943 55.803 0.175 0.000 0.851 902 Q CB -0.412 28.435 28.738 0.182 0.000 0.938 902 Q HN 0.467 nan 8.270 nan 0.000 0.488 903 V N 2.306 122.238 119.914 0.030 0.000 2.380 903 V HA -0.194 3.730 4.120 -0.327 0.000 0.251 903 V C -0.787 175.215 176.094 -0.154 0.000 1.063 903 V CA 1.987 64.203 62.300 -0.141 0.000 1.055 903 V CB -1.637 30.117 31.823 -0.115 0.000 0.657 903 V HN 0.216 nan 8.190 nan 0.000 0.455 904 P HA -0.096 nan 4.420 nan 0.000 0.223 904 P C 1.488 178.703 177.300 -0.143 0.000 1.151 904 P CA 1.134 64.121 63.100 -0.188 0.000 0.787 904 P CB -0.037 31.610 31.700 -0.089 0.000 0.788 905 K N -0.671 119.678 120.400 -0.085 0.000 2.097 905 K HA -0.025 4.099 4.320 -0.327 0.000 0.205 905 K C 1.948 178.457 176.600 -0.152 0.000 1.050 905 K CA 1.070 57.301 56.287 -0.095 0.000 0.938 905 K CB -0.409 32.060 32.500 -0.052 0.000 0.718 905 K HN 0.199 nan 8.250 nan 0.000 0.442 906 I N 1.020 121.487 120.570 -0.172 0.000 2.233 906 I HA -0.236 3.738 4.170 -0.327 0.000 0.243 906 I C 2.104 178.146 176.117 -0.124 0.000 1.093 906 I CA 1.064 62.263 61.300 -0.168 0.000 1.380 906 I CB -0.216 37.686 38.000 -0.163 0.000 1.067 906 I HN 0.081 nan 8.210 nan 0.000 0.413 907 L N 0.500 121.629 121.223 -0.155 0.000 2.141 907 L HA -0.150 3.994 4.340 -0.327 0.000 0.209 907 L C 2.496 179.284 176.870 -0.137 0.000 1.094 907 L CA 1.494 56.240 54.840 -0.155 0.000 0.763 907 L CB -0.605 41.286 42.059 -0.279 0.000 0.908 907 L HN 0.355 nan 8.230 nan 0.000 0.437 908 S N -0.957 114.659 115.700 -0.140 0.000 2.593 908 S HA 0.182 4.456 4.470 -0.327 0.000 0.217 908 S C 1.496 176.049 174.600 -0.079 0.000 0.966 908 S CA 0.322 58.459 58.200 -0.106 0.000 0.914 908 S CB 0.459 63.598 63.200 -0.101 0.000 0.776 908 S HN 0.536 nan 8.310 nan 0.000 0.523 909 G N 1.546 110.297 108.800 -0.082 0.000 2.157 909 G HA2 -0.288 3.476 3.960 -0.327 0.000 0.248 909 G HA3 -0.288 3.476 3.960 -0.327 0.000 0.248 909 G C 0.735 175.586 174.900 -0.082 0.000 0.979 909 G CA 0.476 45.535 45.100 -0.069 0.000 0.650 909 G HN 0.554 nan 8.290 nan 0.000 0.529 910 K N -0.828 119.512 120.400 -0.100 0.000 2.167 910 K HA 0.298 4.422 4.320 -0.327 0.000 0.203 910 K C 0.769 177.275 176.600 -0.156 0.000 1.052 910 K CA 1.137 57.361 56.287 -0.106 0.000 0.956 910 K CB 0.502 32.948 32.500 -0.090 0.000 0.735 910 K HN 0.306 nan 8.250 nan 0.000 0.451 911 V N 2.310 122.093 119.914 -0.218 0.000 2.444 911 V HA 0.249 4.173 4.120 -0.327 0.000 0.294 911 V C -0.607 175.340 176.094 -0.245 0.000 1.022 911 V CA -0.832 61.262 62.300 -0.343 0.000 0.850 911 V CB 1.572 32.989 31.823 -0.678 0.000 0.992 911 V HN 0.088 nan 8.190 nan 0.000 0.426 912 K N 5.786 126.069 120.400 -0.195 0.000 2.385 912 K HA 0.603 4.727 4.320 -0.327 0.000 0.248 912 K C -2.849 173.676 176.600 -0.125 0.000 0.955 912 K CA -1.867 54.350 56.287 -0.117 0.000 0.816 912 K CB 3.018 35.484 32.500 -0.057 0.000 1.250 912 K HN 0.356 nan 8.250 nan 0.000 0.434 913 P HA 0.239 nan 4.420 nan 0.000 0.276 913 P C -0.618 176.514 177.300 -0.279 0.000 1.244 913 P CA -0.257 62.690 63.100 -0.256 0.000 0.801 913 P CB 0.769 32.211 31.700 -0.431 0.000 1.006 914 I N 2.479 122.881 120.570 -0.279 0.000 2.307 914 I HA 0.233 4.207 4.170 -0.327 0.000 0.289 914 I C 0.097 176.008 176.117 -0.344 0.000 1.021 914 I CA -0.661 60.508 61.300 -0.219 0.000 1.224 914 I CB 0.113 38.020 38.000 -0.155 0.000 1.376 914 I HN 0.275 nan 8.210 nan 0.000 0.470 915 Y N 4.802 125.021 120.300 -0.135 0.000 2.376 915 Y HA 0.260 4.614 4.550 -0.328 0.000 0.325 915 Y C 0.640 176.417 175.900 -0.205 0.000 1.199 915 Y CA -0.298 57.736 58.100 -0.110 0.000 1.206 915 Y CB 1.057 39.514 38.460 -0.006 0.000 1.229 915 Y HN 0.412 nan 8.280 nan 0.000 0.480 916 F N -0.701 119.288 119.950 0.065 0.000 2.270 916 F HA -0.027 4.304 4.527 -0.326 0.000 0.295 916 F C 1.205 176.818 175.800 -0.313 0.000 1.087 916 F CA 0.809 58.704 58.000 -0.175 0.000 1.365 916 F CB 0.053 38.829 39.000 -0.374 0.000 1.056 916 F HN 0.486 nan 8.300 nan 0.000 0.506 917 H N 0.000 119.230 119.070 0.267 0.000 2.539 917 H HA 0.000 4.364 4.556 -0.320 0.000 0.296 917 H CA 0.000 56.139 56.048 0.151 0.000 1.023 917 H CB 0.000 29.815 29.762 0.089 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496