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 2ax8_1_A DATA FIRST_RESID 672 DATA SEQUENCE IFLNVLEAIE PGVVCAGHDN NQPDSFAALL SSLNELGERQ LVHVVKWAKA DATA SEQUENCE LPGFRNLHVD DQMAVIQYSL 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 0.000 176.171 176.117 0.090 0.000 1.063 672 I CA 0.000 61.339 61.300 0.066 0.000 1.566 672 I CB 0.000 38.036 38.000 0.060 0.000 1.214 673 F N 3.106 123.041 119.950 -0.024 0.000 2.069 673 F HA -0.150 4.199 4.527 -0.296 0.000 0.298 673 F C 2.117 177.917 175.800 0.001 0.000 1.113 673 F CA 2.195 60.176 58.000 -0.033 0.000 1.214 673 F CB -0.184 38.775 39.000 -0.068 0.000 0.978 673 F HN -0.067 nan 8.300 nan 0.000 0.474 674 L N 0.051 121.272 121.223 -0.003 0.000 2.141 674 L HA -0.233 3.930 4.340 -0.295 0.000 0.209 674 L C 2.197 179.014 176.870 -0.088 0.000 1.094 674 L CA 0.952 55.737 54.840 -0.091 0.000 0.763 674 L CB -0.786 41.304 42.059 0.053 0.000 0.908 674 L HN 0.182 nan 8.230 nan 0.000 0.437 675 N N -0.273 118.403 118.700 -0.039 0.000 2.104 675 N HA -0.162 4.401 4.740 -0.295 0.000 0.190 675 N C 1.839 177.318 175.510 -0.053 0.000 1.024 675 N CA 1.306 54.341 53.050 -0.025 0.000 0.853 675 N CB -0.422 38.063 38.487 -0.003 0.000 1.008 675 N HN 0.085 nan 8.380 nan 0.000 0.424 676 V N 1.606 121.462 119.914 -0.096 0.000 2.270 676 V HA -0.159 3.784 4.120 -0.295 0.000 0.245 676 V C 2.413 178.435 176.094 -0.120 0.000 1.043 676 V CA 1.149 63.386 62.300 -0.105 0.000 1.014 676 V CB -0.572 31.177 31.823 -0.125 0.000 0.645 676 V HN 0.262 nan 8.190 nan 0.000 0.447 677 L N -0.037 121.051 121.223 -0.225 0.000 2.042 677 L HA -0.254 3.909 4.340 -0.295 0.000 0.210 677 L C 2.614 179.476 176.870 -0.013 0.000 1.076 677 L CA 2.307 57.066 54.840 -0.136 0.000 0.749 677 L CB -0.667 41.247 42.059 -0.243 0.000 0.893 677 L HN 0.497 nan 8.230 nan 0.000 0.432 678 E N 0.448 120.631 120.200 -0.029 0.000 2.072 678 E HA -0.220 3.954 4.350 -0.295 0.000 0.191 678 E C 2.230 178.847 176.600 0.028 0.000 0.985 678 E CA 1.173 57.580 56.400 0.012 0.000 0.801 678 E CB 0.008 29.712 29.700 0.008 0.000 0.750 678 E HN 0.427 nan 8.360 nan 0.000 0.452 679 A N 1.436 124.265 122.820 0.015 0.000 1.972 679 A HA -0.140 4.003 4.320 -0.295 0.000 0.219 679 A C 2.174 179.789 177.584 0.051 0.000 1.169 679 A CA 1.544 53.596 52.037 0.025 0.000 0.635 679 A CB -0.755 18.251 19.000 0.010 0.000 0.810 679 A HN 0.566 nan 8.150 nan 0.000 0.446 680 I N -3.137 117.478 120.570 0.076 0.000 3.883 680 I HA 0.244 4.238 4.170 -0.295 0.000 0.326 680 I C 0.475 176.741 176.117 0.249 0.000 1.283 680 I CA -0.151 61.235 61.300 0.143 0.000 1.161 680 I CB -0.149 37.919 38.000 0.113 0.000 1.012 680 I HN 0.061 nan 8.210 nan 0.000 0.421 681 E N 4.083 124.387 120.200 0.173 0.000 2.493 681 E HA 0.165 4.339 4.350 -0.295 0.000 0.255 681 E C -2.097 174.533 176.600 0.050 0.000 0.999 681 E CA -1.575 54.885 56.400 0.100 0.000 0.934 681 E CB 0.139 29.875 29.700 0.060 0.000 0.940 681 E HN 0.242 nan 8.360 nan 0.000 0.473 682 P HA 0.088 nan 4.420 nan 0.000 0.265 682 P C -0.034 177.229 177.300 -0.062 0.000 1.187 682 P CA 0.181 63.263 63.100 -0.029 0.000 0.766 682 P CB 0.910 32.547 31.700 -0.106 0.000 0.820 683 G N 1.250 110.004 108.800 -0.076 0.000 2.494 683 G HA2 0.326 4.110 3.960 -0.295 0.000 0.270 683 G HA3 0.326 4.110 3.960 -0.295 0.000 0.270 683 G C -0.494 174.333 174.900 -0.123 0.000 1.423 683 G CA -0.621 44.437 45.100 -0.069 0.000 1.055 683 G HN 0.397 nan 8.290 nan 0.000 0.536 684 V N -0.459 119.409 119.914 -0.077 0.000 2.655 684 V HA 0.264 4.207 4.120 -0.295 0.000 0.300 684 V C 0.117 176.143 176.094 -0.113 0.000 1.044 684 V CA -0.006 62.258 62.300 -0.060 0.000 1.095 684 V CB 1.081 32.899 31.823 -0.007 0.000 0.952 684 V HN 0.352 nan 8.190 nan 0.000 0.485 685 V N 4.338 124.194 119.914 -0.098 0.000 2.483 685 V HA 0.364 4.307 4.120 -0.295 0.000 0.297 685 V C -0.128 175.950 176.094 -0.026 0.000 1.027 685 V CA -0.547 61.696 62.300 -0.094 0.000 0.855 685 V CB 1.659 33.401 31.823 -0.135 0.000 0.995 685 V HN 1.008 nan 8.190 nan 0.000 0.424 686 C N 2.909 122.207 119.300 -0.004 0.000 2.365 686 C HA 0.686 4.969 4.460 -0.295 0.000 0.349 686 C C 1.709 176.705 174.990 0.010 0.000 1.191 686 C CA 0.138 59.156 59.018 -0.000 0.000 2.114 686 C CB 1.375 29.119 27.740 0.006 0.000 2.367 686 C HN 1.023 nan 8.230 nan 0.000 0.530 687 A N 1.060 123.884 122.820 0.007 0.000 2.030 687 A HA 0.433 4.577 4.320 -0.295 0.000 0.215 687 A C 1.764 179.369 177.584 0.034 0.000 1.164 687 A CA 1.177 53.222 52.037 0.014 0.000 0.697 687 A CB -0.812 18.186 19.000 -0.004 0.000 0.827 687 A HN 2.158 nan 8.150 nan 0.000 0.457 688 G N -1.291 107.534 108.800 0.042 0.000 2.136 688 G HA2 -0.283 3.500 3.960 -0.295 0.000 0.242 688 G HA3 -0.283 3.500 3.960 -0.295 0.000 0.242 688 G C 0.096 175.026 174.900 0.050 0.000 0.989 688 G CA 0.509 45.629 45.100 0.034 0.000 0.682 688 G HN 1.010 nan 8.290 nan 0.000 0.522 689 H N 0.803 119.857 119.070 -0.027 0.000 2.707 689 H HA 0.476 4.856 4.556 -0.294 0.000 0.359 689 H C 0.005 175.320 175.328 -0.021 0.000 1.113 689 H CA 0.363 56.395 56.048 -0.027 0.000 1.422 689 H CB 1.055 30.803 29.762 -0.024 0.000 1.443 689 H HN 0.089 nan 8.280 nan 0.000 0.591 690 D N 3.025 123.033 120.400 -0.655 0.000 2.441 690 D HA 0.037 4.500 4.640 -0.295 0.000 0.221 690 D C 0.010 176.038 176.300 -0.454 0.000 1.156 690 D CA -0.160 53.591 54.000 -0.415 0.000 0.896 690 D CB -0.023 40.599 40.800 -0.296 0.000 1.028 690 D HN 0.551 nan 8.370 nan 0.000 0.509 691 N N 2.862 121.467 118.700 -0.157 0.000 2.467 691 N HA -0.032 4.531 4.740 -0.295 0.000 0.184 691 N C 0.207 175.704 175.510 -0.023 0.000 1.106 691 N CA 0.190 53.237 53.050 -0.004 0.000 0.892 691 N CB 0.258 38.791 38.487 0.076 0.000 0.969 691 N HN 0.445 nan 8.380 nan 0.000 0.454 692 N N 1.265 119.931 118.700 -0.056 0.000 2.389 692 N HA -0.000 4.563 4.740 -0.295 0.000 0.237 692 N C -0.247 175.238 175.510 -0.042 0.000 1.148 692 N CA 0.193 53.221 53.050 -0.038 0.000 0.854 692 N CB 0.632 39.097 38.487 -0.037 0.000 1.115 692 N HN 0.441 nan 8.380 nan 0.000 0.492 693 Q N 0.819 120.591 119.800 -0.047 0.000 2.377 693 Q HA 0.407 4.570 4.340 -0.295 0.000 0.279 693 Q C -2.928 173.070 176.000 -0.003 0.000 1.049 693 Q CA -1.591 54.191 55.803 -0.036 0.000 0.825 693 Q CB 2.188 30.886 28.738 -0.066 0.000 1.401 693 Q HN -0.103 nan 8.270 nan 0.000 0.404 694 P HA 0.029 nan 4.420 nan 0.000 0.266 694 P C -1.216 176.130 177.300 0.077 0.000 1.193 694 P CA 0.123 63.251 63.100 0.047 0.000 0.770 694 P CB 0.429 32.155 31.700 0.043 0.000 0.836 695 D N 0.610 121.087 120.400 0.128 0.000 2.424 695 D HA 0.241 4.704 4.640 -0.295 0.000 0.244 695 D C 0.245 176.608 176.300 0.105 0.000 1.134 695 D CA 0.544 54.623 54.000 0.132 0.000 0.881 695 D CB 0.314 41.214 40.800 0.167 0.000 1.191 695 D HN 0.334 nan 8.370 nan 0.000 0.445 696 S N 0.811 116.557 115.700 0.078 0.000 2.546 696 S HA 0.289 4.583 4.470 -0.295 0.000 0.274 696 S C 0.476 175.126 174.600 0.084 0.000 1.121 696 S CA -0.908 57.344 58.200 0.086 0.000 0.887 696 S CB 1.067 64.314 63.200 0.078 0.000 1.094 696 S HN 0.303 nan 8.310 nan 0.000 0.474 697 F N 2.750 122.693 119.950 -0.012 0.000 2.095 697 F HA -0.007 4.343 4.527 -0.296 0.000 0.298 697 F C 2.405 178.210 175.800 0.008 0.000 1.104 697 F CA 2.330 60.324 58.000 -0.009 0.000 1.232 697 F CB -0.913 38.087 39.000 -0.001 0.000 0.987 697 F HN 0.843 nan 8.300 nan 0.000 0.475 698 A N 0.476 123.273 122.820 -0.038 0.000 1.883 698 A HA -0.105 4.038 4.320 -0.295 0.000 0.217 698 A C 2.433 179.921 177.584 -0.160 0.000 1.186 698 A CA 2.211 54.166 52.037 -0.137 0.000 0.624 698 A CB -1.649 17.366 19.000 0.026 0.000 0.822 698 A HN 0.569 nan 8.150 nan 0.000 0.444 699 A N -0.501 122.284 122.820 -0.058 0.000 1.897 699 A HA 0.054 4.197 4.320 -0.295 0.000 0.215 699 A C 2.179 179.780 177.584 0.027 0.000 1.181 699 A CA 1.342 53.385 52.037 0.009 0.000 0.620 699 A CB -0.566 18.476 19.000 0.070 0.000 0.821 699 A HN 0.462 nan 8.150 nan 0.000 0.443 700 L N -0.604 120.588 121.223 -0.052 0.000 2.017 700 L HA -0.161 4.003 4.340 -0.295 0.000 0.208 700 L C 2.457 179.199 176.870 -0.214 0.000 1.073 700 L CA 0.773 55.518 54.840 -0.159 0.000 0.745 700 L CB -0.452 41.496 42.059 -0.186 0.000 0.894 700 L HN 0.297 nan 8.230 nan 0.000 0.432 701 L N -0.813 120.203 121.223 -0.345 0.000 2.156 701 L HA -0.113 4.051 4.340 -0.295 0.000 0.208 701 L C 2.650 179.322 176.870 -0.330 0.000 1.095 701 L CA 1.427 56.044 54.840 -0.372 0.000 0.770 701 L CB -0.981 40.712 42.059 -0.610 0.000 0.914 701 L HN 0.226 nan 8.230 nan 0.000 0.439 702 S N -0.555 114.977 115.700 -0.280 0.000 2.399 702 S HA -0.126 4.168 4.470 -0.295 0.000 0.231 702 S C 2.168 176.672 174.600 -0.160 0.000 1.022 702 S CA 1.285 59.347 58.200 -0.231 0.000 0.983 702 S CB 0.067 63.180 63.200 -0.145 0.000 0.803 702 S HN 0.385 nan 8.310 nan 0.000 0.480 703 S N 1.361 116.998 115.700 -0.104 0.000 2.387 703 S HA 0.150 4.443 4.470 -0.295 0.000 0.226 703 S C 1.747 176.263 174.600 -0.140 0.000 1.026 703 S CA 0.557 58.720 58.200 -0.062 0.000 0.972 703 S CB -0.255 62.961 63.200 0.027 0.000 0.814 703 S HN 0.356 nan 8.310 nan 0.000 0.477 704 L N 1.631 122.727 121.223 -0.212 0.000 2.056 704 L HA -0.126 4.038 4.340 -0.295 0.000 0.207 704 L C 2.121 178.897 176.870 -0.157 0.000 1.078 704 L CA 0.866 55.559 54.840 -0.245 0.000 0.749 704 L CB -0.572 41.307 42.059 -0.300 0.000 0.901 704 L HN 0.255 nan 8.230 nan 0.000 0.433 705 N N -0.133 118.452 118.700 -0.192 0.000 2.084 705 N HA -0.219 4.345 4.740 -0.295 0.000 0.190 705 N C 1.790 177.248 175.510 -0.087 0.000 1.030 705 N CA 1.218 54.161 53.050 -0.178 0.000 0.849 705 N CB -0.213 38.031 38.487 -0.405 0.000 1.012 705 N HN 0.266 nan 8.380 nan 0.000 0.423 706 E N 0.917 121.064 120.200 -0.088 0.000 2.077 706 E HA -0.094 4.079 4.350 -0.295 0.000 0.193 706 E C 1.831 178.425 176.600 -0.010 0.000 0.989 706 E CA 0.541 56.919 56.400 -0.036 0.000 0.800 706 E CB -0.441 29.240 29.700 -0.031 0.000 0.746 706 E HN 0.206 nan 8.360 nan 0.000 0.452 707 L N 0.059 121.266 121.223 -0.026 0.000 2.083 707 L HA 0.057 4.220 4.340 -0.295 0.000 0.209 707 L C 2.162 179.046 176.870 0.023 0.000 1.083 707 L CA 2.370 57.208 54.840 -0.004 0.000 0.752 707 L CB -1.075 40.965 42.059 -0.032 0.000 0.899 707 L HN 0.250 nan 8.230 nan 0.000 0.433 708 G N -1.189 107.621 108.800 0.017 0.000 2.418 708 G HA2 -0.338 3.445 3.960 -0.295 0.000 0.217 708 G HA3 -0.338 3.445 3.960 -0.295 0.000 0.217 708 G C 1.499 176.438 174.900 0.064 0.000 1.158 708 G CA 0.852 45.982 45.100 0.051 0.000 0.771 708 G HN 0.473 nan 8.290 nan 0.000 0.545 709 E N 0.421 120.653 120.200 0.053 0.000 2.110 709 E HA -0.060 4.113 4.350 -0.295 0.000 0.193 709 E C 2.641 179.278 176.600 0.062 0.000 0.988 709 E CA 0.911 57.345 56.400 0.057 0.000 0.804 709 E CB -0.098 29.630 29.700 0.045 0.000 0.745 709 E HN 0.439 nan 8.360 nan 0.000 0.458 710 R N -0.258 120.284 120.500 0.070 0.000 2.062 710 R HA -0.059 4.105 4.340 -0.295 0.000 0.229 710 R C 2.568 178.978 176.300 0.184 0.000 1.128 710 R CA 1.527 57.692 56.100 0.108 0.000 0.960 710 R CB -0.258 30.103 30.300 0.103 0.000 0.855 710 R HN 0.305 nan 8.270 nan 0.000 0.432 711 Q N 0.589 120.473 119.800 0.141 0.000 2.124 711 Q HA -0.148 4.015 4.340 -0.295 0.000 0.202 711 Q C 2.174 178.257 176.000 0.138 0.000 0.977 711 Q CA 0.991 56.883 55.803 0.147 0.000 0.850 711 Q CB -0.171 28.612 28.738 0.076 0.000 0.901 711 Q HN 0.170 nan 8.270 nan 0.000 0.429 712 L N 0.402 121.685 121.223 0.099 0.000 2.042 712 L HA -0.171 3.992 4.340 -0.295 0.000 0.210 712 L C 2.071 178.980 176.870 0.064 0.000 1.076 712 L CA 1.505 56.393 54.840 0.081 0.000 0.749 712 L CB -0.550 41.552 42.059 0.071 0.000 0.893 712 L HN -0.033 nan 8.230 nan 0.000 0.432 713 V N -0.194 119.740 119.914 0.033 0.000 2.332 713 V HA -0.323 3.620 4.120 -0.295 0.000 0.248 713 V C 2.589 178.625 176.094 -0.095 0.000 1.055 713 V CA 2.095 64.361 62.300 -0.057 0.000 1.038 713 V CB -1.018 30.723 31.823 -0.138 0.000 0.651 713 V HN 0.594 nan 8.190 nan 0.000 0.450 714 H N -0.853 118.242 119.070 0.042 0.000 2.395 714 H HA -0.018 4.361 4.556 -0.294 0.000 0.299 714 H C 2.408 177.788 175.328 0.086 0.000 1.070 714 H CA 1.670 57.748 56.048 0.051 0.000 1.356 714 H CB -0.079 29.697 29.762 0.024 0.000 1.401 714 H HN 0.314 nan 8.280 nan 0.000 0.524 715 V N 0.784 120.807 119.914 0.180 0.000 2.407 715 V HA -0.192 3.751 4.120 -0.295 0.000 0.248 715 V C 2.739 178.969 176.094 0.227 0.000 1.055 715 V CA 1.110 63.526 62.300 0.195 0.000 1.049 715 V CB -0.507 31.384 31.823 0.113 0.000 0.662 715 V HN 0.162 nan 8.190 nan 0.000 0.455 716 V N -0.211 119.769 119.914 0.110 0.000 2.295 716 V HA -0.265 3.678 4.120 -0.295 0.000 0.246 716 V C 2.409 178.508 176.094 0.008 0.000 1.049 716 V CA 2.022 64.347 62.300 0.041 0.000 1.024 716 V CB -0.692 31.149 31.823 0.030 0.000 0.648 716 V HN 0.539 nan 8.190 nan 0.000 0.447 717 K N -1.167 119.258 120.400 0.042 0.000 2.097 717 K HA -0.237 3.906 4.320 -0.295 0.000 0.206 717 K C 1.947 178.575 176.600 0.046 0.000 1.049 717 K CA 1.926 58.231 56.287 0.030 0.000 0.933 717 K CB -0.315 32.206 32.500 0.035 0.000 0.717 717 K HN 0.644 nan 8.250 nan 0.000 0.442 718 W N 1.761 123.012 121.300 -0.081 0.000 2.354 718 W HA -0.205 4.278 4.660 -0.294 0.000 0.315 718 W C 2.202 178.595 176.519 -0.210 0.000 1.206 718 W CA 2.075 59.359 57.345 -0.102 0.000 1.290 718 W CB -0.542 28.874 29.460 -0.074 0.000 1.152 718 W HN 0.045 nan 8.180 nan 0.000 0.489 719 A N 0.815 123.351 122.820 -0.473 0.000 1.908 719 A HA -0.244 3.900 4.320 -0.295 0.000 0.218 719 A C 1.955 178.772 177.584 -1.277 0.000 1.181 719 A CA 2.145 53.495 52.037 -1.145 0.000 0.627 719 A CB -0.857 17.623 19.000 -0.866 0.000 0.818 719 A HN 0.426 nan 8.150 nan 0.000 0.445 720 K N -0.595 119.377 120.400 -0.713 0.000 2.442 720 K HA 0.082 4.225 4.320 -0.295 0.000 0.198 720 K C 1.445 177.957 176.600 -0.147 0.000 1.042 720 K CA 0.700 56.800 56.287 -0.312 0.000 0.958 720 K CB -0.131 32.341 32.500 -0.047 0.000 0.766 720 K HN 0.456 nan 8.250 nan 0.000 0.474 721 A N 0.498 123.169 122.820 -0.249 0.000 2.390 721 A HA 0.125 4.268 4.320 -0.295 0.000 0.232 721 A C 0.192 177.671 177.584 -0.176 0.000 1.233 721 A CA -0.296 51.654 52.037 -0.144 0.000 0.907 721 A CB 0.237 19.176 19.000 -0.101 0.000 0.967 721 A HN 0.041 nan 8.150 nan 0.000 0.512 722 L N 0.941 121.988 121.223 -0.293 0.000 2.426 722 L HA 0.346 4.510 4.340 -0.295 0.000 0.271 722 L C -2.354 174.571 176.870 0.091 0.000 1.169 722 L CA -2.048 52.678 54.840 -0.191 0.000 0.836 722 L CB 0.239 42.081 42.059 -0.361 0.000 1.112 722 L HN -0.016 nan 8.230 nan 0.000 0.465 723 P HA 0.150 nan 4.420 nan 0.000 0.261 723 P C 0.616 178.071 177.300 0.259 0.000 1.183 723 P CA 0.980 64.200 63.100 0.199 0.000 0.761 723 P CB 0.447 32.290 31.700 0.238 0.000 0.785 724 G N 2.835 111.722 108.800 0.144 0.000 2.189 724 G HA2 -0.391 3.392 3.960 -0.295 0.000 0.267 724 G HA3 -0.391 3.392 3.960 -0.295 0.000 0.267 724 G C 0.899 175.868 174.900 0.115 0.000 0.975 724 G CA 0.292 45.447 45.100 0.091 0.000 0.644 724 G HN 0.498 nan 8.290 nan 0.000 0.537 725 F N 1.715 121.700 119.950 0.058 0.000 2.154 725 F HA -0.055 4.295 4.527 -0.295 0.000 0.301 725 F C 2.542 178.359 175.800 0.030 0.000 1.087 725 F CA 2.123 60.165 58.000 0.070 0.000 1.274 725 F CB 0.027 39.048 39.000 0.035 0.000 1.009 725 F HN 0.148 nan 8.300 nan 0.000 0.485 726 R N 0.546 121.073 120.500 0.045 0.000 2.285 726 R HA -0.099 4.064 4.340 -0.295 0.000 0.213 726 R C 1.567 177.772 176.300 -0.158 0.000 1.068 726 R CA 0.962 57.027 56.100 -0.058 0.000 1.004 726 R CB -1.576 28.721 30.300 -0.005 0.000 0.873 726 R HN 0.532 nan 8.270 nan 0.000 0.467 727 N N 0.167 118.753 118.700 -0.190 0.000 2.309 727 N HA -0.039 4.524 4.740 -0.295 0.000 0.182 727 N C 0.200 175.535 175.510 -0.291 0.000 1.018 727 N CA 0.117 52.977 53.050 -0.316 0.000 0.876 727 N CB 0.081 38.380 38.487 -0.313 0.000 0.972 727 N HN 0.056 nan 8.380 nan 0.000 0.434 728 L N 1.190 122.293 121.223 -0.200 0.000 2.439 728 L HA 0.044 4.207 4.340 -0.295 0.000 0.269 728 L C 0.920 177.795 176.870 0.009 0.000 1.179 728 L CA -0.398 54.407 54.840 -0.058 0.000 0.828 728 L CB 0.353 42.286 42.059 -0.211 0.000 1.106 728 L HN 0.337 nan 8.230 nan 0.000 0.467 729 H N 1.676 120.790 119.070 0.074 0.000 2.897 729 H HA -0.008 4.371 4.556 -0.295 0.000 0.347 729 H C 0.895 176.219 175.328 -0.006 0.000 1.068 729 H CA -0.056 56.029 56.048 0.062 0.000 1.426 729 H CB 1.393 31.205 29.762 0.084 0.000 1.410 729 H HN 0.429 nan 8.280 nan 0.000 0.597 730 V N 4.595 124.514 119.914 0.008 0.000 2.278 730 V HA -0.339 3.605 4.120 -0.295 0.000 0.251 730 V C 2.019 178.222 176.094 0.182 0.000 1.062 730 V CA 2.343 64.688 62.300 0.075 0.000 1.038 730 V CB -0.340 31.485 31.823 0.003 0.000 0.646 730 V HN 0.735 nan 8.190 nan 0.000 0.447 731 D N -0.215 120.397 120.400 0.353 0.000 2.144 731 D HA -0.137 4.327 4.640 -0.295 0.000 0.199 731 D C 1.919 178.256 176.300 0.062 0.000 0.984 731 D CA 1.340 55.422 54.000 0.137 0.000 0.834 731 D CB -0.369 40.450 40.800 0.032 0.000 0.955 731 D HN 0.472 nan 8.370 nan 0.000 0.465 732 D N 0.551 121.000 120.400 0.082 0.000 2.224 732 D HA -0.090 4.373 4.640 -0.295 0.000 0.205 732 D C 2.074 178.404 176.300 0.049 0.000 0.965 732 D CA 0.464 54.492 54.000 0.047 0.000 0.852 732 D CB -0.123 40.723 40.800 0.076 0.000 0.947 732 D HN 0.371 nan 8.370 nan 0.000 0.494 733 Q N -0.129 119.687 119.800 0.027 0.000 2.002 733 Q HA -0.169 3.994 4.340 -0.295 0.000 0.204 733 Q C 2.102 178.222 176.000 0.200 0.000 0.988 733 Q CA 1.278 57.106 55.803 0.041 0.000 0.843 733 Q CB -0.173 28.566 28.738 0.001 0.000 0.908 733 Q HN 0.161 nan 8.270 nan 0.000 0.420 734 M N 0.416 120.081 119.600 0.109 0.000 2.229 734 M HA -0.040 4.264 4.480 -0.295 0.000 0.264 734 M C 1.881 178.148 176.300 -0.055 0.000 1.063 734 M CA 1.464 56.799 55.300 0.059 0.000 1.114 734 M CB -0.381 32.237 32.600 0.029 0.000 1.387 734 M HN 0.202 nan 8.290 nan 0.000 0.420 735 A N -1.010 121.732 122.820 -0.129 0.000 1.877 735 A HA -0.103 4.040 4.320 -0.295 0.000 0.216 735 A C 2.177 179.470 177.584 -0.484 0.000 1.186 735 A CA 1.986 53.767 52.037 -0.425 0.000 0.620 735 A CB -1.237 17.576 19.000 -0.312 0.000 0.822 735 A HN 0.326 nan 8.150 nan 0.000 0.443 736 V N 0.289 120.160 119.914 -0.071 0.000 2.407 736 V HA -0.277 3.666 4.120 -0.295 0.000 0.248 736 V C 2.423 178.578 176.094 0.101 0.000 1.055 736 V CA 2.038 64.415 62.300 0.128 0.000 1.049 736 V CB -0.660 31.344 31.823 0.302 0.000 0.662 736 V HN 0.565 nan 8.190 nan 0.000 0.455 737 I N -0.430 120.193 120.570 0.089 0.000 2.179 737 I HA -0.306 3.687 4.170 -0.295 0.000 0.242 737 I C 2.673 178.815 176.117 0.041 0.000 1.088 737 I CA 1.665 63.012 61.300 0.078 0.000 1.357 737 I CB -0.409 37.644 38.000 0.087 0.000 1.051 737 I HN 0.373 nan 8.210 nan 0.000 0.409 738 Q N -0.266 119.504 119.800 -0.051 0.000 2.079 738 Q HA -0.207 3.956 4.340 -0.295 0.000 0.200 738 Q C 2.229 178.261 176.000 0.053 0.000 0.974 738 Q CA 1.566 57.341 55.803 -0.046 0.000 0.840 738 Q CB -0.229 28.418 28.738 -0.151 0.000 0.898 738 Q HN 0.481 nan 8.270 nan 0.000 0.430 739 Y N 0.664 121.000 120.300 0.059 0.000 2.200 739 Y HA -0.151 4.222 4.550 -0.295 0.000 0.290 739 Y C 2.696 178.652 175.900 0.093 0.000 1.137 739 Y CA 1.235 59.363 58.100 0.047 0.000 1.163 739 Y CB -0.723 37.743 38.460 0.010 0.000 0.988 739 Y HN 0.163 nan 8.280 nan 0.000 0.518 740 S N -0.565 115.276 115.700 0.235 0.000 2.558 740 S HA -0.022 4.271 4.470 -0.295 0.000 0.217 740 S C 1.909 176.585 174.600 0.125 0.000 0.975 740 S CA 0.168 58.459 58.200 0.152 0.000 0.912 740 S CB -0.654 62.601 63.200 0.092 0.000 0.776 740 S HN 0.266 nan 8.310 nan 0.000 0.526 741 L N 1.509 122.817 121.223 0.143 0.000 1.978 741 L HA -0.109 4.055 4.340 -0.295 0.000 0.218 741 L C 2.483 179.415 176.870 0.103 0.000 1.075 741 L CA 2.549 57.461 54.840 0.119 0.000 0.767 741 L CB -0.933 41.206 42.059 0.132 0.000 0.890 741 L HN 0.435 nan 8.230 nan 0.000 0.434 742 M N -0.280 119.398 119.600 0.130 0.000 2.080 742 M HA -0.088 4.215 4.480 -0.295 0.000 0.260 742 M C 2.082 178.387 176.300 0.009 0.000 1.068 742 M CA 2.160 57.478 55.300 0.030 0.000 1.109 742 M CB -1.322 31.161 32.600 -0.195 0.000 1.342 742 M HN 0.315 nan 8.290 nan 0.000 0.405 743 G N -0.146 108.666 108.800 0.019 0.000 2.446 743 G HA2 -0.191 3.592 3.960 -0.295 0.000 0.217 743 G HA3 -0.191 3.592 3.960 -0.295 0.000 0.217 743 G C 1.544 176.478 174.900 0.056 0.000 1.168 743 G CA 1.176 46.291 45.100 0.026 0.000 0.771 743 G HN 0.506 nan 8.290 nan 0.000 0.551 744 L N -0.325 120.919 121.223 0.034 0.000 2.042 744 L HA -0.088 4.076 4.340 -0.295 0.000 0.210 744 L C 3.117 180.014 176.870 0.045 0.000 1.076 744 L CA 1.220 56.065 54.840 0.009 0.000 0.749 744 L CB -0.302 41.729 42.059 -0.046 0.000 0.893 744 L HN 0.246 nan 8.230 nan 0.000 0.432 745 M N -1.307 118.319 119.600 0.044 0.000 2.132 745 M HA -0.186 4.117 4.480 -0.295 0.000 0.263 745 M C 2.293 178.642 176.300 0.081 0.000 1.065 745 M CA 1.338 56.668 55.300 0.050 0.000 1.122 745 M CB -0.344 32.290 32.600 0.056 0.000 1.365 745 M HN 0.047 nan 8.290 nan 0.000 0.411 746 V N -0.149 119.823 119.914 0.096 0.000 2.287 746 V HA -0.278 3.666 4.120 -0.295 0.000 0.248 746 V C 2.145 178.365 176.094 0.209 0.000 1.053 746 V CA 1.923 64.286 62.300 0.104 0.000 1.027 746 V CB -0.722 31.156 31.823 0.092 0.000 0.646 746 V HN 0.348 nan 8.190 nan 0.000 0.447 747 F N 1.142 121.162 119.950 0.116 0.000 2.134 747 F HA -0.118 4.230 4.527 -0.298 0.000 0.299 747 F C 2.285 178.313 175.800 0.379 0.000 1.097 747 F CA 1.334 59.496 58.000 0.270 0.000 1.264 747 F CB -0.602 38.515 39.000 0.195 0.000 1.001 747 F HN 0.079 nan 8.300 nan 0.000 0.479 748 A N 0.068 123.082 122.820 0.324 0.000 1.930 748 A HA -0.188 3.955 4.320 -0.295 0.000 0.217 748 A C 2.321 179.955 177.584 0.083 0.000 1.175 748 A CA 1.624 53.808 52.037 0.246 0.000 0.627 748 A CB -0.802 18.274 19.000 0.127 0.000 0.815 748 A HN 0.452 nan 8.150 nan 0.000 0.443 749 M N 0.145 119.766 119.600 0.036 0.000 2.132 749 M HA -0.102 4.201 4.480 -0.295 0.000 0.263 749 M C 2.070 178.317 176.300 -0.088 0.000 1.065 749 M CA 1.884 57.139 55.300 -0.075 0.000 1.122 749 M CB -1.275 31.207 32.600 -0.196 0.000 1.365 749 M HN 0.400 nan 8.290 nan 0.000 0.411 750 G N -0.302 108.508 108.800 0.018 0.000 2.418 750 G HA2 -0.289 3.495 3.960 -0.295 0.000 0.217 750 G HA3 -0.289 3.495 3.960 -0.295 0.000 0.217 750 G C 1.455 176.390 174.900 0.058 0.000 1.158 750 G CA 0.644 45.815 45.100 0.118 0.000 0.771 750 G HN 0.694 nan 8.290 nan 0.000 0.545 751 W N 1.551 122.564 121.300 -0.479 0.000 2.381 751 W HA -0.031 4.450 4.660 -0.298 0.000 0.301 751 W C 2.567 178.730 176.519 -0.593 0.000 1.205 751 W CA 1.089 57.808 57.345 -1.043 0.000 1.285 751 W CB -0.079 28.320 29.460 -1.769 0.000 1.133 751 W HN 0.172 nan 8.180 nan 0.000 0.521 752 R N 0.226 120.515 120.500 -0.351 0.000 2.081 752 R HA -0.138 4.025 4.340 -0.295 0.000 0.235 752 R C 2.454 178.472 176.300 -0.471 0.000 1.131 752 R CA 1.983 57.835 56.100 -0.413 0.000 0.960 752 R CB -0.740 29.458 30.300 -0.169 0.000 0.856 752 R HN 0.044 nan 8.270 nan 0.000 0.436 753 S N 0.776 116.312 115.700 -0.272 0.000 2.368 753 S HA -0.164 4.130 4.470 -0.295 0.000 0.225 753 S C 1.503 175.944 174.600 -0.265 0.000 1.030 753 S CA 1.306 59.386 58.200 -0.200 0.000 0.999 753 S CB -0.333 62.791 63.200 -0.128 0.000 0.844 753 S HN 0.299 nan 8.310 nan 0.000 0.459 754 F N 3.085 122.764 119.950 -0.452 0.000 2.084 754 F HA -0.159 4.195 4.527 -0.288 0.000 0.296 754 F C 2.701 178.139 175.800 -0.603 0.000 1.111 754 F CA 2.005 59.703 58.000 -0.504 0.000 1.224 754 F CB -1.301 37.363 39.000 -0.560 0.000 0.991 754 F HN 0.298 nan 8.300 nan 0.000 0.471 755 T N -1.476 112.365 114.554 -1.189 0.000 2.821 755 T HA -0.121 4.052 4.350 -0.295 0.000 0.267 755 T C 1.757 175.985 174.700 -0.787 0.000 1.046 755 T CA 1.425 62.823 62.100 -1.170 0.000 1.139 755 T CB -0.569 67.650 68.868 -1.082 0.000 0.871 755 T HN 0.289 nan 8.240 nan 0.000 0.454 756 N N 1.414 119.688 118.700 -0.711 0.000 2.305 756 N HA 0.050 4.613 4.740 -0.295 0.000 0.179 756 N C 1.513 176.775 175.510 -0.413 0.000 1.019 756 N CA 1.525 54.206 53.050 -0.615 0.000 0.869 756 N CB 0.408 38.292 38.487 -1.006 0.000 1.000 756 N HN 0.583 nan 8.380 nan 0.000 0.431 757 V N -2.366 117.339 119.914 -0.349 0.000 3.017 757 V HA 0.325 4.268 4.120 -0.295 0.000 0.354 757 V C 0.263 176.242 176.094 -0.192 0.000 1.389 757 V CA -0.569 61.613 62.300 -0.198 0.000 1.163 757 V CB -0.751 31.031 31.823 -0.068 0.000 1.178 757 V HN 0.267 nan 8.190 nan 0.000 0.547 758 N N 1.817 120.339 118.700 -0.297 0.000 2.716 758 N HA -0.309 4.254 4.740 -0.295 0.000 0.250 758 N C 0.627 176.070 175.510 -0.111 0.000 1.033 758 N CA 0.618 53.526 53.050 -0.236 0.000 0.727 758 N CB -0.733 37.649 38.487 -0.176 0.000 0.950 758 N HN 0.863 nan 8.380 nan 0.000 0.541 759 S N -2.468 113.168 115.700 -0.107 0.000 3.270 759 S HA -0.266 4.028 4.470 -0.295 0.000 0.293 759 S C 1.105 175.671 174.600 -0.057 0.000 1.278 759 S CA 1.373 59.524 58.200 -0.081 0.000 1.038 759 S CB -0.832 62.303 63.200 -0.108 0.000 1.218 759 S HN 0.685 nan 8.310 nan 0.000 0.659 760 R N 0.349 120.822 120.500 -0.045 0.000 2.148 760 R HA 0.243 4.407 4.340 -0.295 0.000 0.227 760 R C 0.771 177.081 176.300 0.016 0.000 1.103 760 R CA 1.540 57.633 56.100 -0.011 0.000 0.983 760 R CB 0.060 30.352 30.300 -0.012 0.000 0.874 760 R HN 0.658 nan 8.270 nan 0.000 0.451 761 M N -1.215 118.396 119.600 0.019 0.000 2.683 761 M HA 0.307 4.610 4.480 -0.295 0.000 0.274 761 M C -1.263 175.056 176.300 0.032 0.000 1.272 761 M CA -0.950 54.387 55.300 0.061 0.000 0.833 761 M CB 2.330 34.991 32.600 0.101 0.000 1.708 761 M HN -0.245 nan 8.290 nan 0.000 0.463 762 L N 1.457 122.707 121.223 0.045 0.000 2.260 762 L HA 0.296 4.459 4.340 -0.295 0.000 0.289 762 L C -1.071 175.729 176.870 -0.117 0.000 1.057 762 L CA -0.366 54.389 54.840 -0.141 0.000 0.811 762 L CB 0.320 42.197 42.059 -0.303 0.000 1.184 762 L HN 0.576 nan 8.230 nan 0.000 0.429 763 Y N 3.739 123.878 120.300 -0.267 0.000 2.667 763 Y HA 0.125 4.498 4.550 -0.295 0.000 0.340 763 Y C 0.843 176.615 175.900 -0.214 0.000 1.303 763 Y CA -0.059 57.940 58.100 -0.169 0.000 1.769 763 Y CB -0.162 38.201 38.460 -0.162 0.000 1.804 763 Y HN 0.496 nan 8.280 nan 0.000 0.451 764 F N 1.942 121.781 119.950 -0.185 0.000 2.134 764 F HA -0.002 4.350 4.527 -0.292 0.000 0.299 764 F C 1.461 177.155 175.800 -0.176 0.000 1.097 764 F CA 1.212 59.091 58.000 -0.201 0.000 1.264 764 F CB -0.141 38.663 39.000 -0.327 0.000 1.001 764 F HN 0.383 nan 8.300 nan 0.000 0.479 765 A N -1.973 120.763 122.820 -0.140 0.000 2.601 765 A HA 0.484 4.627 4.320 -0.295 0.000 0.291 765 A C -2.150 175.085 177.584 -0.582 0.000 1.075 765 A CA -1.053 50.849 52.037 -0.224 0.000 0.671 765 A CB 0.258 19.210 19.000 -0.080 0.000 1.277 765 A HN -0.166 nan 8.150 nan 0.000 0.417 766 P HA -0.141 nan 4.420 nan 0.000 0.217 766 P C 0.376 177.534 177.300 -0.238 0.000 1.148 766 P CA 1.982 64.864 63.100 -0.364 0.000 0.828 766 P CB 0.112 31.794 31.700 -0.030 0.000 0.783 767 D N -1.816 118.502 120.400 -0.137 0.000 2.388 767 D HA 0.112 4.576 4.640 -0.295 0.000 0.221 767 D C 0.040 176.336 176.300 -0.007 0.000 1.133 767 D CA -0.163 53.814 54.000 -0.039 0.000 0.831 767 D CB -0.298 40.508 40.800 0.011 0.000 0.962 767 D HN 0.090 nan 8.370 nan 0.000 0.502 768 L N 0.866 122.043 121.223 -0.077 0.000 2.448 768 L HA 0.283 4.447 4.340 -0.295 0.000 0.257 768 L C -1.669 175.248 176.870 0.078 0.000 1.504 768 L CA -0.588 54.244 54.840 -0.013 0.000 0.852 768 L CB 1.437 43.455 42.059 -0.069 0.000 1.051 768 L HN -0.196 nan 8.230 nan 0.000 0.518 769 V N 2.822 122.800 119.914 0.106 0.000 2.398 769 V HA 0.466 4.409 4.120 -0.295 0.000 0.286 769 V C -0.286 176.058 176.094 0.417 0.000 1.026 769 V CA -0.392 62.010 62.300 0.170 0.000 0.868 769 V CB 1.384 33.227 31.823 0.033 0.000 0.982 769 V HN 0.271 nan 8.190 nan 0.000 0.443 770 F N 5.001 125.044 119.950 0.155 0.000 2.405 770 F HA 0.467 4.816 4.527 -0.296 0.000 0.355 770 F C 0.631 176.497 175.800 0.110 0.000 1.121 770 F CA -1.297 56.794 58.000 0.150 0.000 1.112 770 F CB 1.130 40.298 39.000 0.280 0.000 1.126 770 F HN 0.683 nan 8.300 nan 0.000 0.481 771 N N 1.528 120.345 118.700 0.194 0.000 2.538 771 N HA 0.189 4.752 4.740 -0.295 0.000 0.292 771 N C 0.642 176.255 175.510 0.171 0.000 1.262 771 N CA -0.582 52.562 53.050 0.157 0.000 0.976 771 N CB 0.389 38.950 38.487 0.123 0.000 1.161 771 N HN 0.451 nan 8.380 nan 0.000 0.598 772 E N -1.179 119.129 120.200 0.181 0.000 2.153 772 E HA -0.219 3.954 4.350 -0.295 0.000 0.194 772 E C 1.111 177.872 176.600 0.269 0.000 0.988 772 E CA 1.012 57.556 56.400 0.241 0.000 0.811 772 E CB -0.342 29.510 29.700 0.253 0.000 0.746 772 E HN 0.618 nan 8.360 nan 0.000 0.466 773 Y N 1.625 121.975 120.300 0.084 0.000 2.145 773 Y HA -0.191 4.181 4.550 -0.296 0.000 0.286 773 Y C 2.396 178.316 175.900 0.033 0.000 1.145 773 Y CA 1.715 59.843 58.100 0.047 0.000 1.148 773 Y CB -0.081 38.377 38.460 -0.004 0.000 0.981 773 Y HN -0.166 nan 8.280 nan 0.000 0.507 774 R N -0.610 119.833 120.500 -0.096 0.000 2.115 774 R HA -0.097 4.066 4.340 -0.295 0.000 0.226 774 R C 2.338 178.405 176.300 -0.388 0.000 1.100 774 R CA 1.526 57.346 56.100 -0.466 0.000 0.980 774 R CB -0.203 29.599 30.300 -0.830 0.000 0.875 774 R HN 0.407 nan 8.270 nan 0.000 0.445 775 M N -0.897 118.698 119.600 -0.008 0.000 2.117 775 M HA -0.223 4.080 4.480 -0.295 0.000 0.262 775 M C 2.251 178.714 176.300 0.273 0.000 1.065 775 M CA 1.534 56.976 55.300 0.237 0.000 1.114 775 M CB -0.425 32.299 32.600 0.206 0.000 1.361 775 M HN 0.311 nan 8.290 nan 0.000 0.408 776 H N 0.414 119.590 119.070 0.177 0.000 2.333 776 H HA -0.120 4.259 4.556 -0.296 0.000 0.302 776 H C 1.943 177.243 175.328 -0.047 0.000 1.075 776 H CA 1.654 57.757 56.048 0.092 0.000 1.348 776 H CB 0.100 29.844 29.762 -0.030 0.000 1.393 776 H HN 0.098 nan 8.280 nan 0.000 0.509 777 K N 1.031 121.377 120.400 -0.089 0.000 2.147 777 K HA -0.097 4.046 4.320 -0.295 0.000 0.205 777 K C 2.359 178.984 176.600 0.042 0.000 1.049 777 K CA 1.471 57.677 56.287 -0.136 0.000 0.936 777 K CB -0.315 31.984 32.500 -0.334 0.000 0.722 777 K HN 0.339 nan 8.250 nan 0.000 0.446 778 S N -0.154 115.577 115.700 0.052 0.000 2.561 778 S HA -0.006 4.287 4.470 -0.295 0.000 0.225 778 S C 0.432 175.245 174.600 0.355 0.000 0.977 778 S CA 0.364 58.704 58.200 0.232 0.000 0.926 778 S CB -0.358 62.962 63.200 0.200 0.000 0.769 778 S HN 0.387 nan 8.310 nan 0.000 0.533 779 R N -0.658 119.934 120.500 0.154 0.000 3.875 779 R HA -0.146 4.017 4.340 -0.295 0.000 0.321 779 R C -0.213 176.125 176.300 0.062 0.000 1.196 779 R CA 1.477 57.647 56.100 0.117 0.000 0.868 779 R CB -2.446 27.973 30.300 0.198 0.000 1.333 779 R HN 0.543 nan 8.270 nan 0.000 0.522 780 M N -1.145 118.412 119.600 -0.071 0.000 2.692 780 M HA 0.141 4.444 4.480 -0.295 0.000 0.372 780 M C 0.842 177.124 176.300 -0.029 0.000 1.192 780 M CA -0.223 54.908 55.300 -0.281 0.000 0.928 780 M CB 0.308 32.620 32.600 -0.479 0.000 1.366 780 M HN 0.133 nan 8.290 nan 0.000 0.517 781 Y N 1.955 122.237 120.300 -0.031 0.000 2.097 781 Y HA -0.338 4.035 4.550 -0.295 0.000 0.282 781 Y C 2.661 178.583 175.900 0.037 0.000 1.152 781 Y CA 2.681 60.800 58.100 0.031 0.000 1.136 781 Y CB -0.007 38.477 38.460 0.040 0.000 0.975 781 Y HN 0.457 nan 8.280 nan 0.000 0.498 782 S N -0.308 115.503 115.700 0.185 0.000 2.359 782 S HA -0.310 3.983 4.470 -0.295 0.000 0.224 782 S C 1.761 176.356 174.600 -0.009 0.000 1.035 782 S CA 1.598 59.859 58.200 0.103 0.000 1.018 782 S CB -0.774 62.501 63.200 0.125 0.000 0.876 782 S HN 0.579 nan 8.310 nan 0.000 0.448 783 Q N 0.687 120.474 119.800 -0.022 0.000 2.084 783 Q HA 0.030 4.193 4.340 -0.295 0.000 0.202 783 Q C 2.540 178.507 176.000 -0.056 0.000 0.978 783 Q CA 1.743 57.524 55.803 -0.036 0.000 0.844 783 Q CB -1.095 27.608 28.738 -0.059 0.000 0.898 783 Q HN 0.685 nan 8.270 nan 0.000 0.426 784 C N -0.671 118.580 119.300 -0.081 0.000 2.429 784 C HA -0.075 4.209 4.460 -0.295 0.000 0.277 784 C C 2.591 177.500 174.990 -0.134 0.000 1.262 784 C CA 0.493 59.465 59.018 -0.076 0.000 1.733 784 C CB -0.775 26.954 27.740 -0.019 0.000 2.010 784 C HN 0.345 nan 8.230 nan 0.000 0.483 785 V N 0.875 120.650 119.914 -0.232 0.000 2.407 785 V HA -0.202 3.742 4.120 -0.295 0.000 0.248 785 V C 2.530 178.599 176.094 -0.042 0.000 1.055 785 V CA 1.778 63.973 62.300 -0.176 0.000 1.049 785 V CB -0.656 31.038 31.823 -0.215 0.000 0.662 785 V HN 0.522 nan 8.190 nan 0.000 0.455 786 R N -0.595 119.884 120.500 -0.035 0.000 2.092 786 R HA -0.030 4.133 4.340 -0.295 0.000 0.231 786 R C 2.268 178.575 176.300 0.012 0.000 1.119 786 R CA 1.357 57.456 56.100 -0.002 0.000 0.970 786 R CB -0.299 29.992 30.300 -0.015 0.000 0.864 786 R HN 0.446 nan 8.270 nan 0.000 0.440 787 M N -0.071 119.514 119.600 -0.024 0.000 2.254 787 M HA -0.073 4.230 4.480 -0.295 0.000 0.265 787 M C 2.394 178.661 176.300 -0.056 0.000 1.066 787 M CA 1.142 56.418 55.300 -0.041 0.000 1.123 787 M CB -0.181 32.367 32.600 -0.087 0.000 1.388 787 M HN 0.060 nan 8.290 nan 0.000 0.425 788 R N -0.136 120.330 120.500 -0.056 0.000 2.092 788 R HA -0.181 3.982 4.340 -0.295 0.000 0.231 788 R C 2.174 178.421 176.300 -0.088 0.000 1.119 788 R CA 1.414 57.471 56.100 -0.072 0.000 0.970 788 R CB -0.512 29.755 30.300 -0.054 0.000 0.864 788 R HN 0.448 nan 8.270 nan 0.000 0.440 789 H N 1.010 120.011 119.070 -0.114 0.000 2.357 789 H HA -0.106 4.260 4.556 -0.316 0.000 0.301 789 H C 2.054 177.245 175.328 -0.229 0.000 1.082 789 H CA 1.498 57.469 56.048 -0.127 0.000 1.342 789 H CB -0.138 29.618 29.762 -0.010 0.000 1.389 789 H HN 0.236 nan 8.280 nan 0.000 0.511 790 L N -0.160 121.062 121.223 -0.001 0.000 2.017 790 L HA -0.193 3.970 4.340 -0.295 0.000 0.208 790 L C 2.735 179.415 176.870 -0.317 0.000 1.073 790 L CA 1.650 56.409 54.840 -0.136 0.000 0.745 790 L CB -0.505 41.515 42.059 -0.065 0.000 0.894 790 L HN 0.234 nan 8.230 nan 0.000 0.432 791 S N -0.535 115.064 115.700 -0.170 0.000 2.370 791 S HA -0.283 4.010 4.470 -0.295 0.000 0.226 791 S C 1.832 176.247 174.600 -0.308 0.000 1.033 791 S CA 1.776 59.938 58.200 -0.064 0.000 1.011 791 S CB -0.163 62.998 63.200 -0.066 0.000 0.852 791 S HN 0.585 nan 8.310 nan 0.000 0.457 792 Q N 0.120 119.562 119.800 -0.596 0.000 2.167 792 Q HA -0.094 4.069 4.340 -0.295 0.000 0.202 792 Q C 2.117 177.268 176.000 -1.415 0.000 0.970 792 Q CA 1.370 56.498 55.803 -1.125 0.000 0.855 792 Q CB -0.194 27.562 28.738 -1.638 0.000 0.911 792 Q HN 0.684 nan 8.270 nan 0.000 0.438 793 E N 0.048 119.666 120.200 -0.971 0.000 2.204 793 E HA -0.149 4.025 4.350 -0.295 0.000 0.194 793 E C 1.509 177.836 176.600 -0.455 0.000 0.989 793 E CA 0.618 56.713 56.400 -0.509 0.000 0.824 793 E CB -0.046 29.494 29.700 -0.266 0.000 0.756 793 E HN 0.282 nan 8.360 nan 0.000 0.477 794 F N 0.520 120.132 119.950 -0.562 0.000 2.171 794 F HA -0.086 4.268 4.527 -0.287 0.000 0.300 794 F C 2.383 177.581 175.800 -1.003 0.000 1.090 794 F CA 1.358 58.965 58.000 -0.655 0.000 1.293 794 F CB -0.739 37.783 39.000 -0.796 0.000 1.013 794 F HN 0.045 nan 8.300 nan 0.000 0.486 795 G N -1.154 106.981 108.800 -1.109 0.000 2.395 795 G HA2 -0.168 3.616 3.960 -0.295 0.000 0.214 795 G HA3 -0.168 3.616 3.960 -0.295 0.000 0.214 795 G C 1.406 176.234 174.900 -0.120 0.000 1.177 795 G CA 0.332 45.021 45.100 -0.685 0.000 0.794 795 G HN 0.224 nan 8.290 nan 0.000 0.532 796 W N 0.931 122.131 121.300 -0.166 0.000 2.338 796 W HA 0.097 4.770 4.660 0.021 0.000 0.304 796 W C 2.252 178.737 176.519 -0.057 0.000 1.212 796 W CA 0.365 57.656 57.345 -0.090 0.000 1.264 796 W CB -1.091 28.308 29.460 -0.103 0.000 1.142 796 W HN 0.126 nan 8.180 nan 0.000 0.512 797 L N 0.108 121.422 121.223 0.152 0.000 2.591 797 L HA 0.021 4.184 4.340 -0.295 0.000 0.228 797 L C 0.763 177.695 176.870 0.104 0.000 1.133 797 L CA 0.361 55.268 54.840 0.112 0.000 0.880 797 L CB -0.798 41.310 42.059 0.083 0.000 1.033 797 L HN 0.013 nan 8.230 nan 0.000 0.450 798 Q N 0.772 120.621 119.800 0.082 0.000 2.451 798 Q HA -0.209 3.954 4.340 -0.295 0.000 0.305 798 Q C -0.257 175.843 176.000 0.166 0.000 1.345 798 Q CA 0.187 56.058 55.803 0.113 0.000 0.854 798 Q CB -1.133 27.677 28.738 0.119 0.000 1.162 798 Q HN 0.294 nan 8.270 nan 0.000 0.440 799 I N 1.480 122.174 120.570 0.207 0.000 2.683 799 I HA -0.015 3.978 4.170 -0.295 0.000 0.286 799 I C 1.623 177.970 176.117 0.383 0.000 1.175 799 I CA 0.945 62.441 61.300 0.325 0.000 1.429 799 I CB 0.036 38.359 38.000 0.538 0.000 1.371 799 I HN 0.242 nan 8.210 nan 0.000 0.569 800 T N 4.402 119.126 114.554 0.283 0.000 2.899 800 T HA 0.317 4.491 4.350 -0.295 0.000 0.284 800 T C -1.809 173.015 174.700 0.206 0.000 1.004 800 T CA -1.684 60.575 62.100 0.265 0.000 1.043 800 T CB 1.465 70.440 68.868 0.179 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 1.425 178.738 177.300 0.021 0.000 1.148 801 P CA 0.990 64.121 63.100 0.052 0.000 0.822 801 P CB 0.061 31.869 31.700 0.180 0.000 0.784 802 Q N -0.517 119.330 119.800 0.078 0.000 2.123 802 Q HA -0.104 4.059 4.340 -0.295 0.000 0.199 802 Q C 2.024 178.079 176.000 0.092 0.000 0.966 802 Q CA 1.335 57.185 55.803 0.079 0.000 0.845 802 Q CB -0.731 28.065 28.738 0.096 0.000 0.907 802 Q HN 0.391 nan 8.270 nan 0.000 0.439 803 E N -0.410 119.858 120.200 0.114 0.000 2.106 803 E HA -0.158 4.015 4.350 -0.295 0.000 0.192 803 E C 1.550 178.231 176.600 0.135 0.000 0.984 803 E CA 0.794 57.281 56.400 0.145 0.000 0.806 803 E CB -0.189 29.617 29.700 0.177 0.000 0.750 803 E HN 0.300 nan 8.360 nan 0.000 0.458 804 F N 1.678 121.555 119.950 -0.120 0.000 2.095 804 F HA -0.205 4.145 4.527 -0.296 0.000 0.298 804 F C 1.853 177.601 175.800 -0.086 0.000 1.104 804 F CA 1.389 59.230 58.000 -0.264 0.000 1.232 804 F CB -0.280 37.983 39.000 -1.228 0.000 0.987 804 F HN -0.094 nan 8.300 nan 0.000 0.475 805 L N -0.637 120.390 121.223 -0.327 0.000 2.042 805 L HA -0.284 3.879 4.340 -0.295 0.000 0.210 805 L C 2.855 179.676 176.870 -0.082 0.000 1.076 805 L CA 1.524 56.193 54.840 -0.285 0.000 0.749 805 L CB -1.107 40.907 42.059 -0.075 0.000 0.893 805 L HN 0.427 nan 8.230 nan 0.000 0.432 806 C N -0.028 119.312 119.300 0.065 0.000 2.457 806 C HA -0.117 4.167 4.460 -0.295 0.000 0.278 806 C C 2.892 177.996 174.990 0.190 0.000 1.309 806 C CA 0.565 59.732 59.018 0.249 0.000 1.735 806 C CB -0.465 27.467 27.740 0.320 0.000 1.992 806 C HN 0.442 nan 8.230 nan 0.000 0.493 807 M N 0.256 119.906 119.600 0.085 0.000 2.132 807 M HA -0.140 4.163 4.480 -0.295 0.000 0.263 807 M C 2.296 178.489 176.300 -0.178 0.000 1.065 807 M CA 1.892 57.194 55.300 0.002 0.000 1.122 807 M CB -0.553 32.102 32.600 0.091 0.000 1.365 807 M HN 0.356 nan 8.290 nan 0.000 0.411 808 K N 0.682 120.965 120.400 -0.195 0.000 2.057 808 K HA -0.133 4.010 4.320 -0.295 0.000 0.207 808 K C 1.930 178.523 176.600 -0.012 0.000 1.049 808 K CA 1.528 57.677 56.287 -0.230 0.000 0.931 808 K CB -0.092 32.164 32.500 -0.407 0.000 0.714 808 K HN 0.275 nan 8.250 nan 0.000 0.440 809 A N 1.196 124.105 122.820 0.148 0.000 1.898 809 A HA -0.126 4.017 4.320 -0.295 0.000 0.216 809 A C 2.101 179.672 177.584 -0.023 0.000 1.181 809 A CA 1.121 53.270 52.037 0.185 0.000 0.620 809 A CB -0.612 18.572 19.000 0.305 0.000 0.819 809 A HN 0.402 nan 8.150 nan 0.000 0.442 810 L N -0.555 120.735 121.223 0.112 0.000 2.131 810 L HA -0.136 4.027 4.340 -0.295 0.000 0.210 810 L C 2.376 179.261 176.870 0.024 0.000 1.092 810 L CA 0.999 55.935 54.840 0.160 0.000 0.759 810 L CB -0.248 41.940 42.059 0.216 0.000 0.903 810 L HN 0.429 nan 8.230 nan 0.000 0.435 811 L N -0.817 120.351 121.223 -0.091 0.000 2.131 811 L HA -0.253 3.910 4.340 -0.295 0.000 0.210 811 L C 2.438 179.237 176.870 -0.117 0.000 1.092 811 L CA 0.623 55.385 54.840 -0.130 0.000 0.759 811 L CB -0.304 41.621 42.059 -0.223 0.000 0.903 811 L HN 0.318 nan 8.230 nan 0.000 0.435 812 L N -0.643 120.436 121.223 -0.240 0.000 2.131 812 L HA -0.139 4.024 4.340 -0.295 0.000 0.210 812 L C 1.021 177.649 176.870 -0.403 0.000 1.092 812 L CA 1.739 56.344 54.840 -0.392 0.000 0.759 812 L CB -0.318 41.300 42.059 -0.736 0.000 0.903 812 L HN 0.038 nan 8.230 nan 0.000 0.435 813 F N -0.903 119.077 119.950 0.049 0.000 2.986 813 F HA 0.353 4.703 4.527 -0.295 0.000 0.297 813 F C 1.275 177.193 175.800 0.196 0.000 1.210 813 F CA -0.236 57.823 58.000 0.098 0.000 1.346 813 F CB -0.508 38.278 39.000 -0.356 0.000 1.007 813 F HN -0.074 nan 8.300 nan 0.000 0.512 814 S N 0.848 116.688 115.700 0.233 0.000 2.855 814 S HA 0.398 4.691 4.470 -0.295 0.000 0.249 814 S C -0.061 174.548 174.600 0.016 0.000 1.033 814 S CA -0.175 58.076 58.200 0.085 0.000 1.038 814 S CB 0.266 63.444 63.200 -0.037 0.000 0.960 814 S HN 0.363 nan 8.310 nan 0.000 0.548 815 I N 2.260 122.883 120.570 0.088 0.000 2.651 815 I HA 0.485 4.478 4.170 -0.295 0.000 0.287 815 I C -1.829 174.245 176.117 -0.071 0.000 1.244 815 I CA -0.947 60.336 61.300 -0.028 0.000 1.061 815 I CB 1.158 39.149 38.000 -0.015 0.000 1.286 815 I HN 0.190 nan 8.210 nan 0.000 0.434 816 I N 4.671 125.128 120.570 -0.188 0.000 2.934 816 I HA 0.768 4.761 4.170 -0.295 0.000 0.306 816 I C -2.881 173.061 176.117 -0.292 0.000 1.110 816 I CA -2.694 58.436 61.300 -0.282 0.000 1.019 816 I CB 2.048 39.809 38.000 -0.397 0.000 1.227 816 I HN 0.220 nan 8.210 nan 0.000 0.434 817 P HA 0.197 nan 4.420 nan 0.000 0.279 817 P C 0.801 178.002 177.300 -0.164 0.000 1.239 817 P CA -0.416 62.544 63.100 -0.235 0.000 0.789 817 P CB 1.456 33.066 31.700 -0.150 0.000 0.933 818 V N 1.706 121.536 119.914 -0.140 0.000 2.407 818 V HA -0.194 3.749 4.120 -0.295 0.000 0.248 818 V C 1.184 177.228 176.094 -0.084 0.000 1.055 818 V CA 1.921 64.161 62.300 -0.101 0.000 1.049 818 V CB -0.896 30.877 31.823 -0.084 0.000 0.662 818 V HN 0.548 nan 8.190 nan 0.000 0.455 819 D N 0.220 120.570 120.400 -0.082 0.000 2.352 819 D HA 0.302 4.765 4.640 -0.295 0.000 0.232 819 D C 1.083 177.339 176.300 -0.073 0.000 1.055 819 D CA 1.065 55.024 54.000 -0.068 0.000 0.891 819 D CB -0.135 40.630 40.800 -0.058 0.000 0.897 819 D HN 0.521 nan 8.370 nan 0.000 0.529 820 G N 0.119 108.865 108.800 -0.090 0.000 2.755 820 G HA2 -0.232 3.551 3.960 -0.295 0.000 0.686 820 G HA3 -0.232 3.551 3.960 -0.295 0.000 0.686 820 G C -0.312 174.529 174.900 -0.100 0.000 1.427 820 G CA -0.757 44.283 45.100 -0.099 0.000 0.873 820 G HN 0.218 nan 8.290 nan 0.000 0.580 821 L N 1.462 122.614 121.223 -0.118 0.000 2.468 821 L HA 0.346 4.509 4.340 -0.295 0.000 0.254 821 L C 2.040 178.846 176.870 -0.106 0.000 1.171 821 L CA -1.086 53.691 54.840 -0.104 0.000 0.809 821 L CB 0.467 42.456 42.059 -0.117 0.000 1.155 821 L HN 0.590 nan 8.230 nan 0.000 0.473 822 K N 0.715 121.030 120.400 -0.142 0.000 2.074 822 K HA -0.169 3.974 4.320 -0.295 0.000 0.209 822 K C 0.468 176.981 176.600 -0.145 0.000 1.048 822 K CA 1.548 57.703 56.287 -0.221 0.000 0.926 822 K CB -0.426 31.751 32.500 -0.537 0.000 0.713 822 K HN 0.554 nan 8.250 nan 0.000 0.444 823 N N 0.557 119.212 118.700 -0.075 0.000 2.690 823 N HA 0.012 4.575 4.740 -0.295 0.000 0.255 823 N C 0.344 175.830 175.510 -0.040 0.000 1.195 823 N CA -0.102 52.888 53.050 -0.102 0.000 0.790 823 N CB 0.832 39.250 38.487 -0.115 0.000 1.216 823 N HN -0.174 nan 8.380 nan 0.000 0.528 824 Q N 2.140 121.906 119.800 -0.056 0.000 2.124 824 Q HA -0.086 4.078 4.340 -0.295 0.000 0.202 824 Q C 1.195 177.240 176.000 0.074 0.000 0.977 824 Q CA 1.809 57.617 55.803 0.010 0.000 0.850 824 Q CB 0.237 28.956 28.738 -0.032 0.000 0.901 824 Q HN 0.513 nan 8.270 nan 0.000 0.429 825 K N -0.832 119.542 120.400 -0.044 0.000 2.063 825 K HA -0.145 3.998 4.320 -0.295 0.000 0.208 825 K C 1.779 178.443 176.600 0.107 0.000 1.048 825 K CA 1.330 57.598 56.287 -0.030 0.000 0.928 825 K CB -0.239 32.166 32.500 -0.158 0.000 0.713 825 K HN 0.195 nan 8.250 nan 0.000 0.442 826 F N 0.026 120.011 119.950 0.058 0.000 2.234 826 F HA -0.103 4.247 4.527 -0.295 0.000 0.299 826 F C 2.107 177.920 175.800 0.021 0.000 1.087 826 F CA 0.357 58.372 58.000 0.026 0.000 1.340 826 F CB -0.882 38.134 39.000 0.026 0.000 1.031 826 F HN -0.031 nan 8.300 nan 0.000 0.500 827 F N 1.287 121.316 119.950 0.132 0.000 2.146 827 F HA -0.173 4.176 4.527 -0.295 0.000 0.298 827 F C 2.098 177.896 175.800 -0.004 0.000 1.096 827 F CA 1.572 59.597 58.000 0.042 0.000 1.275 827 F CB -0.365 38.676 39.000 0.068 0.000 1.008 827 F HN -0.171 nan 8.300 nan 0.000 0.480 828 D N 0.362 120.886 120.400 0.205 0.000 2.117 828 D HA -0.171 4.293 4.640 -0.295 0.000 0.197 828 D C 2.174 178.447 176.300 -0.045 0.000 0.987 828 D CA 1.238 55.288 54.000 0.084 0.000 0.829 828 D CB -0.401 40.470 40.800 0.117 0.000 0.961 828 D HN 0.364 nan 8.370 nan 0.000 0.460 829 E N 0.250 120.441 120.200 -0.014 0.000 2.072 829 E HA -0.118 4.055 4.350 -0.295 0.000 0.191 829 E C 2.197 178.719 176.600 -0.130 0.000 0.985 829 E CA 0.200 56.577 56.400 -0.038 0.000 0.801 829 E CB -0.295 29.419 29.700 0.024 0.000 0.750 829 E HN 0.195 nan 8.360 nan 0.000 0.452 830 L N 1.393 122.479 121.223 -0.228 0.000 2.046 830 L HA -0.137 4.027 4.340 -0.295 0.000 0.208 830 L C 2.548 179.170 176.870 -0.414 0.000 1.077 830 L CA 1.715 56.341 54.840 -0.357 0.000 0.747 830 L CB -0.427 41.283 42.059 -0.581 0.000 0.896 830 L HN -0.020 nan 8.230 nan 0.000 0.432 831 R N -0.810 119.349 120.500 -0.568 0.000 2.081 831 R HA -0.217 3.946 4.340 -0.295 0.000 0.235 831 R C 2.369 178.620 176.300 -0.083 0.000 1.131 831 R CA 2.028 57.907 56.100 -0.368 0.000 0.960 831 R CB -0.399 29.673 30.300 -0.380 0.000 0.856 831 R HN 0.474 nan 8.270 nan 0.000 0.436 832 M N 0.617 120.166 119.600 -0.086 0.000 2.117 832 M HA -0.193 4.111 4.480 -0.295 0.000 0.262 832 M C 1.262 177.536 176.300 -0.044 0.000 1.065 832 M CA 2.128 57.413 55.300 -0.025 0.000 1.114 832 M CB -0.193 32.388 32.600 -0.032 0.000 1.361 832 M HN 0.282 nan 8.290 nan 0.000 0.408 833 N N -1.180 117.460 118.700 -0.099 0.000 2.223 833 N HA -0.180 4.384 4.740 -0.295 0.000 0.185 833 N C 1.357 176.697 175.510 -0.284 0.000 1.016 833 N CA 1.394 54.329 53.050 -0.192 0.000 0.863 833 N CB -0.171 38.178 38.487 -0.230 0.000 0.983 833 N HN 0.396 nan 8.380 nan 0.000 0.429 834 Y N 0.979 121.181 120.300 -0.162 0.000 2.314 834 Y HA 0.020 4.393 4.550 -0.295 0.000 0.293 834 Y C 1.984 177.878 175.900 -0.010 0.000 1.129 834 Y CA 0.677 58.731 58.100 -0.077 0.000 1.201 834 Y CB 0.018 38.525 38.460 0.078 0.000 0.999 834 Y HN 0.067 nan 8.280 nan 0.000 0.541 835 I N -0.371 120.290 120.570 0.152 0.000 2.315 835 I HA -0.269 3.724 4.170 -0.295 0.000 0.248 835 I C 2.027 178.182 176.117 0.063 0.000 1.117 835 I CA 0.983 62.400 61.300 0.196 0.000 1.404 835 I CB -0.221 37.936 38.000 0.262 0.000 1.071 835 I HN 0.101 nan 8.210 nan 0.000 0.419 836 K N 0.737 121.107 120.400 -0.050 0.000 2.057 836 K HA -0.149 3.994 4.320 -0.295 0.000 0.207 836 K C 1.867 178.368 176.600 -0.164 0.000 1.049 836 K CA 1.185 57.402 56.287 -0.117 0.000 0.931 836 K CB -0.437 31.970 32.500 -0.155 0.000 0.714 836 K HN 0.329 nan 8.250 nan 0.000 0.440 837 E N 0.932 120.958 120.200 -0.290 0.000 2.110 837 E HA -0.145 4.028 4.350 -0.295 0.000 0.193 837 E C 2.057 178.596 176.600 -0.101 0.000 0.988 837 E CA 0.520 56.687 56.400 -0.388 0.000 0.804 837 E CB -0.266 28.816 29.700 -1.031 0.000 0.745 837 E HN 0.108 nan 8.360 nan 0.000 0.458 838 L N 1.789 123.023 121.223 0.018 0.000 2.093 838 L HA -0.139 4.025 4.340 -0.295 0.000 0.208 838 L C 1.543 178.481 176.870 0.113 0.000 1.085 838 L CA 1.738 56.657 54.840 0.130 0.000 0.755 838 L CB -0.413 41.773 42.059 0.211 0.000 0.904 838 L HN -0.105 nan 8.230 nan 0.000 0.435 839 D N -0.351 120.080 120.400 0.051 0.000 2.104 839 D HA -0.196 4.267 4.640 -0.295 0.000 0.194 839 D C 2.319 178.615 176.300 -0.007 0.000 0.994 839 D CA 1.361 55.352 54.000 -0.016 0.000 0.830 839 D CB -0.075 40.661 40.800 -0.106 0.000 0.959 839 D HN 0.349 nan 8.370 nan 0.000 0.452 840 R N 0.126 120.611 120.500 -0.025 0.000 2.081 840 R HA -0.026 4.138 4.340 -0.295 0.000 0.235 840 R C 2.598 178.914 176.300 0.026 0.000 1.131 840 R CA 0.710 56.801 56.100 -0.016 0.000 0.960 840 R CB -0.271 30.001 30.300 -0.047 0.000 0.856 840 R HN 0.247 nan 8.270 nan 0.000 0.436 841 I N 0.528 121.131 120.570 0.055 0.000 2.286 841 I HA -0.270 3.723 4.170 -0.295 0.000 0.248 841 I C 2.210 178.379 176.117 0.087 0.000 1.115 841 I CA 1.295 62.647 61.300 0.088 0.000 1.392 841 I CB -0.178 37.897 38.000 0.125 0.000 1.065 841 I HN 0.153 nan 8.210 nan 0.000 0.418 842 I N 0.477 121.102 120.570 0.091 0.000 2.315 842 I HA -0.168 3.826 4.170 -0.295 0.000 0.248 842 I C 1.758 177.915 176.117 0.068 0.000 1.117 842 I CA 0.333 61.692 61.300 0.097 0.000 1.404 842 I CB -0.307 37.769 38.000 0.128 0.000 1.071 842 I HN 0.150 nan 8.210 nan 0.000 0.419 853 S N 1.176 116.928 115.700 0.087 0.000 2.365 853 S HA -0.250 4.043 4.470 -0.295 0.000 0.225 853 S C 1.790 176.506 174.600 0.193 0.000 1.039 853 S CA 2.066 60.342 58.200 0.127 0.000 1.033 853 S CB -0.418 62.826 63.200 0.073 0.000 0.887 853 S HN 0.609 nan 8.310 nan 0.000 0.447 854 R N 0.848 121.427 120.500 0.133 0.000 2.096 854 R HA -0.095 4.069 4.340 -0.295 0.000 0.235 854 R C 2.399 178.818 176.300 0.198 0.000 1.127 854 R CA 1.379 57.564 56.100 0.140 0.000 0.968 854 R CB -0.118 30.230 30.300 0.079 0.000 0.861 854 R HN 0.100 nan 8.270 nan 0.000 0.440 855 R N 0.020 120.625 120.500 0.176 0.000 2.075 855 R HA -0.109 4.055 4.340 -0.295 0.000 0.232 855 R C 1.915 178.328 176.300 0.189 0.000 1.126 855 R CA 1.593 57.793 56.100 0.167 0.000 0.963 855 R CB -1.023 29.364 30.300 0.146 0.000 0.858 855 R HN 0.285 nan 8.270 nan 0.000 0.435 856 F N -0.065 119.927 119.950 0.070 0.000 2.161 856 F HA -0.204 4.148 4.527 -0.292 0.000 0.300 856 F C 1.884 177.710 175.800 0.043 0.000 1.089 856 F CA 1.649 59.662 58.000 0.021 0.000 1.282 856 F CB -0.627 38.377 39.000 0.006 0.000 1.010 856 F HN 0.167 nan 8.300 nan 0.000 0.485 857 Y N 1.082 121.438 120.300 0.094 0.000 2.145 857 Y HA -0.273 4.094 4.550 -0.305 0.000 0.286 857 Y C 2.496 178.375 175.900 -0.035 0.000 1.145 857 Y CA 2.266 60.395 58.100 0.049 0.000 1.148 857 Y CB -0.710 37.803 38.460 0.089 0.000 0.981 857 Y HN 0.184 nan 8.280 nan 0.000 0.507 858 Q N -0.137 119.706 119.800 0.072 0.000 2.050 858 Q HA -0.198 3.966 4.340 -0.295 0.000 0.202 858 Q C 2.317 178.256 176.000 -0.102 0.000 0.980 858 Q CA 2.080 57.876 55.803 -0.011 0.000 0.840 858 Q CB -0.294 28.496 28.738 0.087 0.000 0.898 858 Q HN 0.514 nan 8.270 nan 0.000 0.424 859 L N 0.359 121.515 121.223 -0.112 0.000 2.056 859 L HA -0.142 4.022 4.340 -0.295 0.000 0.207 859 L C 2.722 179.439 176.870 -0.255 0.000 1.078 859 L CA 1.604 56.365 54.840 -0.131 0.000 0.749 859 L CB -1.085 40.911 42.059 -0.105 0.000 0.901 859 L HN 0.420 nan 8.230 nan 0.000 0.433 860 T N -3.329 110.926 114.554 -0.499 0.000 2.867 860 T HA -0.113 4.060 4.350 -0.295 0.000 0.268 860 T C 1.939 176.574 174.700 -0.108 0.000 1.057 860 T CA 0.533 62.297 62.100 -0.560 0.000 1.136 860 T CB -0.099 68.101 68.868 -1.113 0.000 0.874 860 T HN 0.072 nan 8.240 nan 0.000 0.466 861 K N 0.721 121.006 120.400 -0.192 0.000 2.057 861 K HA 0.136 4.279 4.320 -0.295 0.000 0.206 861 K C 2.215 178.778 176.600 -0.061 0.000 1.050 861 K CA 0.670 56.838 56.287 -0.197 0.000 0.935 861 K CB -0.779 31.445 32.500 -0.461 0.000 0.715 861 K HN 0.315 nan 8.250 nan 0.000 0.439 862 L N 1.380 122.568 121.223 -0.059 0.000 2.017 862 L HA -0.112 4.052 4.340 -0.295 0.000 0.208 862 L C 2.169 179.068 176.870 0.048 0.000 1.073 862 L CA 1.369 56.210 54.840 0.000 0.000 0.745 862 L CB -0.541 41.524 42.059 0.010 0.000 0.894 862 L HN 0.064 nan 8.230 nan 0.000 0.432 863 L N -0.683 120.556 121.223 0.027 0.000 2.042 863 L HA -0.261 3.903 4.340 -0.295 0.000 0.210 863 L C 2.225 179.143 176.870 0.079 0.000 1.076 863 L CA 1.487 56.330 54.840 0.004 0.000 0.749 863 L CB -0.776 41.300 42.059 0.029 0.000 0.893 863 L HN 0.286 nan 8.230 nan 0.000 0.432 864 D N -0.580 119.927 120.400 0.178 0.000 2.149 864 D HA -0.168 4.296 4.640 -0.295 0.000 0.198 864 D C 2.373 178.820 176.300 0.244 0.000 0.990 864 D CA 1.598 55.775 54.000 0.295 0.000 0.839 864 D CB -0.135 40.896 40.800 0.385 0.000 0.948 864 D HN 0.350 nan 8.370 nan 0.000 0.460 865 S N -0.329 115.453 115.700 0.137 0.000 2.469 865 S HA -0.098 4.195 4.470 -0.295 0.000 0.238 865 S C 2.075 176.735 174.600 0.101 0.000 0.998 865 S CA 0.616 58.876 58.200 0.099 0.000 0.957 865 S CB -0.401 62.829 63.200 0.050 0.000 0.764 865 S HN 0.091 nan 8.310 nan 0.000 0.514 866 V N 1.717 121.692 119.914 0.101 0.000 2.427 866 V HA -0.130 3.813 4.120 -0.295 0.000 0.248 866 V C 2.983 179.118 176.094 0.068 0.000 1.051 866 V CA 1.619 63.974 62.300 0.092 0.000 1.048 866 V CB -0.807 31.060 31.823 0.073 0.000 0.666 866 V HN 0.444 nan 8.190 nan 0.000 0.456 867 Q N -0.240 119.602 119.800 0.071 0.000 2.045 867 Q HA -0.191 3.972 4.340 -0.295 0.000 0.206 867 Q C 0.406 176.472 176.000 0.111 0.000 0.991 867 Q CA 2.257 58.093 55.803 0.055 0.000 0.851 867 Q CB -2.116 26.603 28.738 -0.031 0.000 0.911 867 Q HN 0.507 nan 8.270 nan 0.000 0.418 868 P HA -0.087 nan 4.420 nan 0.000 0.218 868 P C 1.410 178.755 177.300 0.075 0.000 1.149 868 P CA 1.009 64.181 63.100 0.122 0.000 0.817 868 P CB -0.136 31.625 31.700 0.102 0.000 0.785 869 I N -0.658 119.946 120.570 0.056 0.000 2.202 869 I HA -0.220 3.773 4.170 -0.295 0.000 0.242 869 I C 2.342 178.463 176.117 0.007 0.000 1.091 869 I CA 1.402 62.721 61.300 0.032 0.000 1.368 869 I CB -0.926 37.092 38.000 0.031 0.000 1.058 869 I HN -0.092 nan 8.210 nan 0.000 0.410 870 A N 0.862 123.670 122.820 -0.019 0.000 1.940 870 A HA -0.273 3.871 4.320 -0.295 0.000 0.219 870 A C 2.338 179.827 177.584 -0.158 0.000 1.176 870 A CA 2.013 53.964 52.037 -0.143 0.000 0.631 870 A CB -0.572 18.346 19.000 -0.136 0.000 0.814 870 A HN 0.287 nan 8.150 nan 0.000 0.446 871 R N 0.258 120.776 120.500 0.031 0.000 2.081 871 R HA -0.113 4.050 4.340 -0.295 0.000 0.235 871 R C 1.983 178.368 176.300 0.141 0.000 1.131 871 R CA 2.082 58.267 56.100 0.143 0.000 0.960 871 R CB -0.517 29.863 30.300 0.133 0.000 0.856 871 R HN 0.685 nan 8.270 nan 0.000 0.436 872 E N -0.189 120.072 120.200 0.101 0.000 2.110 872 E HA -0.171 4.002 4.350 -0.295 0.000 0.193 872 E C 1.972 178.671 176.600 0.163 0.000 0.988 872 E CA 1.362 57.835 56.400 0.122 0.000 0.804 872 E CB -0.096 29.654 29.700 0.084 0.000 0.745 872 E HN 0.345 nan 8.360 nan 0.000 0.458 873 L N -0.243 121.043 121.223 0.105 0.000 2.072 873 L HA -0.159 4.005 4.340 -0.295 0.000 0.205 873 L C 2.282 179.318 176.870 0.277 0.000 1.079 873 L CA 1.144 56.071 54.840 0.146 0.000 0.752 873 L CB -0.433 41.643 42.059 0.029 0.000 0.906 873 L HN 0.212 nan 8.230 nan 0.000 0.436 874 H N -1.266 117.925 119.070 0.201 0.000 2.352 874 H HA -0.241 4.139 4.556 -0.293 0.000 0.299 874 H C 2.349 177.815 175.328 0.230 0.000 1.097 874 H CA 1.292 57.456 56.048 0.194 0.000 1.311 874 H CB 0.253 30.088 29.762 0.123 0.000 1.377 874 H HN 0.205 nan 8.280 nan 0.000 0.504 875 Q N 0.577 120.582 119.800 0.342 0.000 2.050 875 Q HA -0.162 4.001 4.340 -0.295 0.000 0.202 875 Q C 2.070 178.277 176.000 0.345 0.000 0.980 875 Q CA 1.658 57.635 55.803 0.290 0.000 0.840 875 Q CB -0.512 28.355 28.738 0.215 0.000 0.898 875 Q HN 0.507 nan 8.270 nan 0.000 0.424 876 F N 0.165 120.239 119.950 0.206 0.000 2.102 876 F HA -0.181 4.170 4.527 -0.292 0.000 0.298 876 F C 1.892 177.825 175.800 0.222 0.000 1.105 876 F CA 2.119 60.234 58.000 0.192 0.000 1.239 876 F CB -0.652 38.448 39.000 0.165 0.000 0.991 876 F HN 0.062 nan 8.300 nan 0.000 0.474 877 T N 0.887 115.662 114.554 0.369 0.000 2.746 877 T HA -0.212 3.962 4.350 -0.295 0.000 0.267 877 T C 1.640 176.419 174.700 0.131 0.000 1.039 877 T CA 1.580 63.843 62.100 0.271 0.000 1.142 877 T CB -0.811 68.304 68.868 0.411 0.000 0.866 877 T HN 0.406 nan 8.240 nan 0.000 0.444 878 F N 2.713 122.696 119.950 0.056 0.000 2.069 878 F HA -0.157 4.193 4.527 -0.295 0.000 0.298 878 F C 1.893 177.650 175.800 -0.070 0.000 1.113 878 F CA 1.502 59.492 58.000 -0.016 0.000 1.214 878 F CB -0.436 38.574 39.000 0.016 0.000 0.978 878 F HN 0.038 nan 8.300 nan 0.000 0.474 879 D N 0.455 120.825 120.400 -0.050 0.000 2.149 879 D HA -0.180 4.284 4.640 -0.295 0.000 0.198 879 D C 2.247 178.390 176.300 -0.262 0.000 0.990 879 D CA 1.343 55.238 54.000 -0.175 0.000 0.839 879 D CB -0.674 40.106 40.800 -0.033 0.000 0.948 879 D HN 0.321 nan 8.370 nan 0.000 0.460 880 L N 0.588 121.648 121.223 -0.273 0.000 2.046 880 L HA -0.084 4.079 4.340 -0.295 0.000 0.208 880 L C 2.128 178.928 176.870 -0.117 0.000 1.077 880 L CA 1.213 55.955 54.840 -0.162 0.000 0.747 880 L CB -0.769 41.204 42.059 -0.143 0.000 0.896 880 L HN 0.008 nan 8.230 nan 0.000 0.432 881 L N -0.689 120.310 121.223 -0.374 0.000 2.012 881 L HA -0.200 3.963 4.340 -0.295 0.000 0.210 881 L C 2.338 178.961 176.870 -0.412 0.000 1.073 881 L CA 1.717 56.107 54.840 -0.751 0.000 0.748 881 L CB -0.629 40.884 42.059 -0.910 0.000 0.891 881 L HN 0.227 nan 8.230 nan 0.000 0.431 882 I N 0.527 120.837 120.570 -0.434 0.000 2.335 882 I HA -0.263 3.731 4.170 -0.295 0.000 0.251 882 I C 2.025 178.093 176.117 -0.081 0.000 1.129 882 I CA 1.779 62.899 61.300 -0.301 0.000 1.402 882 I CB -1.230 36.511 38.000 -0.431 0.000 1.069 882 I HN 0.568 nan 8.210 nan 0.000 0.424 883 K N 0.224 120.543 120.400 -0.134 0.000 2.414 883 K HA 0.181 4.324 4.320 -0.295 0.000 0.204 883 K C 1.586 178.073 176.600 -0.187 0.000 1.026 883 K CA 0.445 56.606 56.287 -0.209 0.000 1.108 883 K CB 0.048 32.436 32.500 -0.186 0.000 0.855 883 K HN 0.119 nan 8.250 nan 0.000 0.517 884 S N 2.329 118.037 115.700 0.014 0.000 2.380 884 S HA -0.289 4.004 4.470 -0.295 0.000 0.229 884 S C 2.012 176.683 174.600 0.118 0.000 1.043 884 S CA 1.514 59.810 58.200 0.160 0.000 1.038 884 S CB -1.104 62.265 63.200 0.281 0.000 0.872 884 S HN 0.688 nan 8.310 nan 0.000 0.456 885 H N 0.488 119.582 119.070 0.039 0.000 2.543 885 H HA 0.161 4.541 4.556 -0.294 0.000 0.286 885 H C 1.538 176.885 175.328 0.031 0.000 1.037 885 H CA 1.119 57.186 56.048 0.032 0.000 1.250 885 H CB -0.509 29.257 29.762 0.008 0.000 1.373 885 H HN 0.397 nan 8.280 nan 0.000 0.580 886 M N 1.122 120.523 119.600 -0.332 0.000 2.516 886 M HA 0.067 4.370 4.480 -0.295 0.000 0.259 886 M C 1.574 177.835 176.300 -0.064 0.000 1.146 886 M CA 0.447 55.619 55.300 -0.212 0.000 1.122 886 M CB 0.362 32.779 32.600 -0.304 0.000 1.341 886 M HN 0.261 nan 8.290 nan 0.000 0.478 887 V N -3.532 116.381 119.914 -0.001 0.000 3.276 887 V HA 0.331 4.275 4.120 -0.295 0.000 0.319 887 V C 0.575 176.749 176.094 0.132 0.000 1.427 887 V CA -0.258 62.103 62.300 0.103 0.000 1.102 887 V CB -0.372 31.587 31.823 0.227 0.000 1.020 887 V HN 0.398 nan 8.190 nan 0.000 0.456 888 S N -0.276 115.474 115.700 0.084 0.000 3.682 888 S HA -0.133 4.160 4.470 -0.295 0.000 0.354 888 S C 0.184 174.811 174.600 0.045 0.000 1.034 888 S CA 0.807 59.048 58.200 0.068 0.000 1.084 888 S CB -1.667 61.567 63.200 0.057 0.000 0.903 888 S HN 0.737 nan 8.310 nan 0.000 0.470 889 V N 1.600 121.550 119.914 0.060 0.000 2.435 889 V HA 0.360 4.304 4.120 -0.295 0.000 0.290 889 V C 0.115 176.205 176.094 -0.007 0.000 1.030 889 V CA -0.804 61.475 62.300 -0.035 0.000 0.881 889 V CB 1.931 33.722 31.823 -0.052 0.000 0.983 889 V HN 0.362 nan 8.190 nan 0.000 0.445 890 D N 4.426 124.757 120.400 -0.116 0.000 2.232 890 D HA 0.529 4.992 4.640 -0.295 0.000 0.242 890 D C -0.857 175.333 176.300 -0.185 0.000 1.093 890 D CA 0.052 54.022 54.000 -0.050 0.000 0.845 890 D CB 1.010 41.786 40.800 -0.040 0.000 1.124 890 D HN 0.303 nan 8.370 nan 0.000 0.467 891 F N 2.112 122.063 119.950 0.002 0.000 2.426 891 F HA 0.380 4.730 4.527 -0.295 0.000 0.348 891 F C -1.802 174.004 175.800 0.010 0.000 1.124 891 F CA -2.101 55.902 58.000 0.006 0.000 1.008 891 F CB 1.272 40.276 39.000 0.007 0.000 1.139 891 F HN 0.144 nan 8.300 nan 0.000 0.452 892 P HA 0.037 nan 4.420 nan 0.000 0.271 892 P C 0.937 178.308 177.300 0.117 0.000 1.233 892 P CA -0.200 62.958 63.100 0.097 0.000 0.789 892 P CB 0.759 32.497 31.700 0.063 0.000 0.951 893 E N 0.663 120.910 120.200 0.078 0.000 2.033 893 E HA -0.247 3.926 4.350 -0.295 0.000 0.199 893 E C 1.529 178.169 176.600 0.066 0.000 1.011 893 E CA 1.618 58.056 56.400 0.064 0.000 0.815 893 E CB -0.186 29.540 29.700 0.043 0.000 0.755 893 E HN 0.245 nan 8.360 nan 0.000 0.451 894 M N -0.107 119.531 119.600 0.063 0.000 2.159 894 M HA -0.134 4.169 4.480 -0.295 0.000 0.263 894 M C 2.256 178.606 176.300 0.084 0.000 1.063 894 M CA 1.231 56.568 55.300 0.062 0.000 1.110 894 M CB -0.776 31.857 32.600 0.053 0.000 1.374 894 M HN 0.285 nan 8.290 nan 0.000 0.411 895 M N -0.342 119.328 119.600 0.116 0.000 2.086 895 M HA -0.102 4.202 4.480 -0.295 0.000 0.261 895 M C 2.369 178.761 176.300 0.154 0.000 1.067 895 M CA 1.798 57.197 55.300 0.165 0.000 1.116 895 M CB -1.499 31.240 32.600 0.232 0.000 1.348 895 M HN 0.289 nan 8.290 nan 0.000 0.407 896 A N -0.144 122.759 122.820 0.138 0.000 1.940 896 A HA -0.222 3.922 4.320 -0.295 0.000 0.219 896 A C 2.134 179.727 177.584 0.014 0.000 1.176 896 A CA 2.093 54.151 52.037 0.035 0.000 0.631 896 A CB -0.810 18.210 19.000 0.034 0.000 0.814 896 A HN 0.620 nan 8.150 nan 0.000 0.446 897 E N -0.276 119.947 120.200 0.038 0.000 2.047 897 E HA -0.145 4.028 4.350 -0.295 0.000 0.191 897 E C 1.912 178.535 176.600 0.037 0.000 0.987 897 E CA 1.161 57.579 56.400 0.029 0.000 0.799 897 E CB -0.209 29.509 29.700 0.028 0.000 0.752 897 E HN 0.656 nan 8.360 nan 0.000 0.449 898 I N 0.910 121.512 120.570 0.054 0.000 2.226 898 I HA -0.282 3.711 4.170 -0.295 0.000 0.245 898 I C 2.350 178.513 176.117 0.075 0.000 1.100 898 I CA 1.003 62.340 61.300 0.062 0.000 1.374 898 I CB -0.185 37.864 38.000 0.083 0.000 1.057 898 I HN 0.223 nan 8.210 nan 0.000 0.413 899 I N 0.411 121.033 120.570 0.086 0.000 2.315 899 I HA -0.253 3.740 4.170 -0.295 0.000 0.248 899 I C 2.572 178.760 176.117 0.118 0.000 1.117 899 I CA 1.674 63.036 61.300 0.104 0.000 1.404 899 I CB -0.328 37.706 38.000 0.058 0.000 1.071 899 I HN 0.302 nan 8.210 nan 0.000 0.419 900 S N -0.701 115.036 115.700 0.062 0.000 2.478 900 S HA 0.075 4.368 4.470 -0.295 0.000 0.222 900 S C 1.631 176.275 174.600 0.074 0.000 1.008 900 S CA 0.193 58.437 58.200 0.074 0.000 0.928 900 S CB 0.089 63.293 63.200 0.005 0.000 0.781 900 S HN 0.210 nan 8.310 nan 0.000 0.518 901 V N 0.813 120.760 119.914 0.055 0.000 2.806 901 V HA 0.128 4.072 4.120 -0.295 0.000 0.239 901 V C 2.551 178.680 176.094 0.058 0.000 1.113 901 V CA 0.596 62.924 62.300 0.046 0.000 1.137 901 V CB -0.162 31.681 31.823 0.032 0.000 0.865 901 V HN 0.331 nan 8.190 nan 0.000 0.482 902 Q N -0.171 119.672 119.800 0.070 0.000 2.200 902 Q HA 0.071 4.234 4.340 -0.295 0.000 0.197 902 Q C 2.353 178.392 176.000 0.065 0.000 0.953 902 Q CA 1.015 56.899 55.803 0.135 0.000 0.851 902 Q CB -0.339 28.480 28.738 0.134 0.000 0.938 902 Q HN 0.469 nan 8.270 nan 0.000 0.488 903 V N 2.278 122.185 119.914 -0.012 0.000 2.380 903 V HA -0.194 3.749 4.120 -0.295 0.000 0.251 903 V C -0.765 175.217 176.094 -0.187 0.000 1.063 903 V CA 1.997 64.196 62.300 -0.168 0.000 1.055 903 V CB -1.625 30.140 31.823 -0.096 0.000 0.657 903 V HN 0.211 nan 8.190 nan 0.000 0.455 904 P HA -0.098 nan 4.420 nan 0.000 0.221 904 P C 1.511 178.708 177.300 -0.172 0.000 1.150 904 P CA 1.149 64.113 63.100 -0.228 0.000 0.800 904 P CB -0.033 31.590 31.700 -0.128 0.000 0.787 905 K N -0.679 119.653 120.400 -0.114 0.000 2.097 905 K HA -0.044 4.099 4.320 -0.295 0.000 0.205 905 K C 1.955 178.448 176.600 -0.178 0.000 1.050 905 K CA 1.100 57.314 56.287 -0.121 0.000 0.938 905 K CB -0.435 32.015 32.500 -0.084 0.000 0.718 905 K HN 0.193 nan 8.250 nan 0.000 0.442 906 I N 1.015 121.464 120.570 -0.202 0.000 2.233 906 I HA -0.243 3.750 4.170 -0.295 0.000 0.243 906 I C 2.096 178.123 176.117 -0.149 0.000 1.093 906 I CA 1.103 62.283 61.300 -0.199 0.000 1.380 906 I CB -0.255 37.615 38.000 -0.218 0.000 1.067 906 I HN 0.081 nan 8.210 nan 0.000 0.413 907 L N 0.566 121.682 121.223 -0.178 0.000 2.191 907 L HA -0.154 4.009 4.340 -0.295 0.000 0.212 907 L C 2.453 179.234 176.870 -0.148 0.000 1.103 907 L CA 1.460 56.200 54.840 -0.166 0.000 0.769 907 L CB -0.631 41.259 42.059 -0.282 0.000 0.908 907 L HN 0.368 nan 8.230 nan 0.000 0.438 908 S N -1.098 114.511 115.700 -0.153 0.000 2.575 908 S HA 0.209 4.502 4.470 -0.295 0.000 0.215 908 S C 1.496 176.042 174.600 -0.090 0.000 0.966 908 S CA 0.306 58.437 58.200 -0.116 0.000 0.911 908 S CB 0.552 63.685 63.200 -0.113 0.000 0.780 908 S HN 0.528 nan 8.310 nan 0.000 0.514 909 G N 1.652 110.395 108.800 -0.095 0.000 2.176 909 G HA2 -0.286 3.498 3.960 -0.295 0.000 0.253 909 G HA3 -0.286 3.498 3.960 -0.295 0.000 0.253 909 G C 0.793 175.635 174.900 -0.098 0.000 0.979 909 G CA 0.462 45.514 45.100 -0.081 0.000 0.641 909 G HN 0.533 nan 8.290 nan 0.000 0.530 910 K N -0.746 119.583 120.400 -0.119 0.000 2.155 910 K HA 0.255 4.398 4.320 -0.295 0.000 0.203 910 K C 0.765 177.252 176.600 -0.188 0.000 1.052 910 K CA 1.186 57.395 56.287 -0.129 0.000 0.948 910 K CB 0.408 32.838 32.500 -0.117 0.000 0.728 910 K HN 0.310 nan 8.250 nan 0.000 0.448 911 V N 2.504 122.266 119.914 -0.252 0.000 2.409 911 V HA 0.227 4.170 4.120 -0.295 0.000 0.291 911 V C -0.592 175.345 176.094 -0.262 0.000 1.020 911 V CA -0.787 61.287 62.300 -0.376 0.000 0.848 911 V CB 1.554 32.949 31.823 -0.714 0.000 0.990 911 V HN 0.097 nan 8.190 nan 0.000 0.430 912 K N 5.927 126.199 120.400 -0.214 0.000 2.385 912 K HA 0.592 4.735 4.320 -0.295 0.000 0.248 912 K C -2.849 173.657 176.600 -0.157 0.000 0.955 912 K CA -1.876 54.326 56.287 -0.141 0.000 0.816 912 K CB 2.923 35.374 32.500 -0.082 0.000 1.250 912 K HN 0.347 nan 8.250 nan 0.000 0.434 913 P HA 0.199 nan 4.420 nan 0.000 0.274 913 P C -0.568 176.532 177.300 -0.333 0.000 1.237 913 P CA -0.183 62.728 63.100 -0.315 0.000 0.793 913 P CB 0.699 32.077 31.700 -0.537 0.000 0.977 914 I N 2.499 122.881 120.570 -0.314 0.000 2.306 914 I HA 0.229 4.222 4.170 -0.295 0.000 0.288 914 I C 0.189 176.093 176.117 -0.356 0.000 1.036 914 I CA -0.688 60.466 61.300 -0.244 0.000 1.221 914 I CB -0.026 37.874 38.000 -0.167 0.000 1.385 914 I HN 0.272 nan 8.210 nan 0.000 0.472 915 Y N 4.569 124.781 120.300 -0.147 0.000 2.307 915 Y HA 0.220 4.592 4.550 -0.295 0.000 0.324 915 Y C 0.730 176.497 175.900 -0.222 0.000 1.238 915 Y CA -0.221 57.805 58.100 -0.123 0.000 1.280 915 Y CB 0.983 39.435 38.460 -0.014 0.000 1.248 915 Y HN 0.410 nan 8.280 nan 0.000 0.508 916 F N -0.855 119.140 119.950 0.074 0.000 2.317 916 F HA -0.020 4.330 4.527 -0.294 0.000 0.293 916 F C 1.185 176.792 175.800 -0.323 0.000 1.085 916 F CA 0.755 58.652 58.000 -0.172 0.000 1.390 916 F CB 0.053 38.844 39.000 -0.350 0.000 1.077 916 F HN 0.484 nan 8.300 nan 0.000 0.517 917 H N 0.000 119.218 119.070 0.247 0.000 2.539 917 H HA 0.000 4.383 4.556 -0.288 0.000 0.296 917 H CA 0.000 56.125 56.048 0.129 0.000 1.023 917 H CB 0.000 29.799 29.762 0.062 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496