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 1xnn_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 IACKRKNPTS CSRRFYQLTK LLDSVQPIAR DATA SEQUENCE ELHQFAFDLL IKSHMVSVDF PEMMAEIISV QVPKILSGKV KPIYFHT 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 0.000 176.178 176.117 0.102 0.000 1.063 672 I CA 0.000 61.343 61.300 0.071 0.000 1.566 672 I CB 0.000 38.031 38.000 0.052 0.000 1.214 673 F N 2.902 122.838 119.950 -0.024 0.000 2.051 673 F HA -0.036 4.222 4.527 -0.448 0.000 0.296 673 F C 2.041 177.843 175.800 0.003 0.000 1.122 673 F CA 2.180 60.161 58.000 -0.032 0.000 1.201 673 F CB -0.026 38.934 39.000 -0.066 0.000 0.978 673 F HN -0.008 nan 8.300 nan 0.000 0.472 674 L N 0.427 121.677 121.223 0.045 0.000 2.079 674 L HA -0.265 3.807 4.340 -0.447 0.000 0.210 674 L C 2.058 178.892 176.870 -0.060 0.000 1.081 674 L CA 1.833 56.652 54.840 -0.035 0.000 0.752 674 L CB -1.983 40.114 42.059 0.064 0.000 0.896 674 L HN 0.335 nan 8.230 nan 0.000 0.433 675 N N -0.588 118.099 118.700 -0.021 0.000 2.120 675 N HA -0.149 4.322 4.740 -0.447 0.000 0.188 675 N C 1.919 177.404 175.510 -0.042 0.000 1.024 675 N CA 0.991 54.032 53.050 -0.014 0.000 0.852 675 N CB 0.098 38.589 38.487 0.007 0.000 1.003 675 N HN 0.095 nan 8.380 nan 0.000 0.424 676 V N 1.427 121.292 119.914 -0.082 0.000 2.343 676 V HA -0.194 3.657 4.120 -0.447 0.000 0.247 676 V C 2.170 178.196 176.094 -0.112 0.000 1.051 676 V CA 1.266 63.508 62.300 -0.096 0.000 1.036 676 V CB -0.420 31.330 31.823 -0.122 0.000 0.654 676 V HN 0.270 nan 8.190 nan 0.000 0.451 677 L N 0.025 121.128 121.223 -0.201 0.000 2.046 677 L HA -0.157 3.915 4.340 -0.447 0.000 0.208 677 L C 2.484 179.361 176.870 0.011 0.000 1.077 677 L CA 1.768 56.540 54.840 -0.113 0.000 0.747 677 L CB -1.241 40.694 42.059 -0.207 0.000 0.896 677 L HN 0.449 nan 8.230 nan 0.000 0.432 678 E N -0.847 119.349 120.200 -0.007 0.000 2.106 678 E HA -0.158 3.924 4.350 -0.447 0.000 0.192 678 E C 2.227 178.854 176.600 0.046 0.000 0.984 678 E CA 1.038 57.457 56.400 0.032 0.000 0.806 678 E CB -0.179 29.537 29.700 0.025 0.000 0.750 678 E HN 0.481 nan 8.360 nan 0.000 0.458 679 A N 1.986 124.824 122.820 0.029 0.000 1.902 679 A HA -0.144 3.907 4.320 -0.447 0.000 0.217 679 A C 2.270 179.892 177.584 0.064 0.000 1.181 679 A CA 1.299 53.358 52.037 0.037 0.000 0.623 679 A CB -0.738 18.272 19.000 0.018 0.000 0.818 679 A HN 0.399 nan 8.150 nan 0.000 0.443 680 I N -2.593 118.027 120.570 0.083 0.000 3.684 680 I HA 0.200 4.102 4.170 -0.447 0.000 0.304 680 I C 0.523 176.804 176.117 0.273 0.000 1.278 680 I CA -0.008 61.380 61.300 0.148 0.000 1.272 680 I CB -0.248 37.811 38.000 0.097 0.000 1.029 680 I HN 0.109 nan 8.210 nan 0.000 0.458 681 E N 3.840 124.165 120.200 0.208 0.000 2.417 681 E HA 0.193 4.275 4.350 -0.447 0.000 0.261 681 E C -2.056 174.613 176.600 0.114 0.000 1.000 681 E CA -1.576 54.918 56.400 0.156 0.000 0.919 681 E CB 0.183 29.944 29.700 0.102 0.000 0.955 681 E HN 0.247 nan 8.360 nan 0.000 0.455 682 P HA 0.109 nan 4.420 nan 0.000 0.267 682 P C -0.091 177.238 177.300 0.049 0.000 1.201 682 P CA 0.067 63.222 63.100 0.091 0.000 0.775 682 P CB 0.808 32.526 31.700 0.029 0.000 0.854 683 G N 0.214 109.045 108.800 0.051 0.000 2.606 683 G HA2 0.392 4.084 3.960 -0.447 0.000 0.262 683 G HA3 0.392 4.084 3.960 -0.447 0.000 0.262 683 G C -0.625 174.255 174.900 -0.034 0.000 1.394 683 G CA -0.629 44.483 45.100 0.020 0.000 1.044 683 G HN 0.403 nan 8.290 nan 0.000 0.553 684 V N -0.277 119.625 119.914 -0.019 0.000 2.655 684 V HA 0.292 4.144 4.120 -0.447 0.000 0.300 684 V C -0.023 176.031 176.094 -0.066 0.000 1.044 684 V CA -0.016 62.271 62.300 -0.022 0.000 1.095 684 V CB 1.110 32.940 31.823 0.011 0.000 0.952 684 V HN 0.347 nan 8.190 nan 0.000 0.485 685 V N 4.608 124.474 119.914 -0.080 0.000 2.409 685 V HA 0.316 4.168 4.120 -0.447 0.000 0.290 685 V C -0.033 176.038 176.094 -0.038 0.000 1.017 685 V CA -0.587 61.642 62.300 -0.117 0.000 0.841 685 V CB 1.440 33.124 31.823 -0.232 0.000 1.003 685 V HN 0.998 nan 8.190 nan 0.000 0.426 686 C N 2.910 122.201 119.300 -0.015 0.000 2.443 686 C HA 0.648 4.840 4.460 -0.447 0.000 0.369 686 C C 1.760 176.754 174.990 0.008 0.000 1.241 686 C CA 0.297 59.315 59.018 -0.001 0.000 2.413 686 C CB 1.294 29.038 27.740 0.006 0.000 2.451 686 C HN 1.008 nan 8.230 nan 0.000 0.595 687 A N 0.605 123.433 122.820 0.013 0.000 2.115 687 A HA 0.468 4.520 4.320 -0.447 0.000 0.211 687 A C 1.640 179.245 177.584 0.035 0.000 1.169 687 A CA 0.989 53.038 52.037 0.021 0.000 0.787 687 A CB -0.696 18.309 19.000 0.009 0.000 0.858 687 A HN 2.123 nan 8.150 nan 0.000 0.474 688 G N -0.676 108.148 108.800 0.040 0.000 2.137 688 G HA2 -0.268 3.424 3.960 -0.447 0.000 0.237 688 G HA3 -0.268 3.424 3.960 -0.447 0.000 0.237 688 G C 0.045 174.971 174.900 0.043 0.000 1.002 688 G CA 0.324 45.441 45.100 0.030 0.000 0.702 688 G HN 0.937 nan 8.290 nan 0.000 0.515 689 H N 1.173 120.226 119.070 -0.028 0.000 2.803 689 H HA 0.306 4.595 4.556 -0.446 0.000 0.330 689 H C -0.218 175.095 175.328 -0.025 0.000 1.057 689 H CA 0.467 56.497 56.048 -0.030 0.000 1.458 689 H CB 0.612 30.357 29.762 -0.028 0.000 1.470 689 H HN 0.353 nan 8.280 nan 0.000 0.560 690 D N 4.181 124.216 120.400 -0.608 0.000 2.416 690 D HA 0.005 4.377 4.640 -0.447 0.000 0.240 690 D C 0.241 176.206 176.300 -0.558 0.000 1.250 690 D CA -0.107 53.625 54.000 -0.446 0.000 0.967 690 D CB -0.232 40.383 40.800 -0.310 0.000 1.059 690 D HN 0.497 nan 8.370 nan 0.000 0.512 691 N N 1.267 119.814 118.700 -0.255 0.000 2.421 691 N HA -0.041 4.431 4.740 -0.447 0.000 0.201 691 N C 0.859 176.336 175.510 -0.056 0.000 1.198 691 N CA -0.055 52.951 53.050 -0.074 0.000 0.838 691 N CB -0.010 38.504 38.487 0.046 0.000 1.011 691 N HN 0.472 nan 8.380 nan 0.000 0.463 692 N N -1.163 117.481 118.700 -0.093 0.000 2.388 692 N HA -0.041 4.431 4.740 -0.447 0.000 0.176 692 N C 0.096 175.577 175.510 -0.048 0.000 1.062 692 N CA 0.225 53.241 53.050 -0.057 0.000 0.895 692 N CB 0.230 38.682 38.487 -0.058 0.000 1.018 692 N HN -0.051 nan 8.380 nan 0.000 0.456 693 Q N 0.833 120.589 119.800 -0.073 0.000 2.394 693 Q HA 0.149 4.221 4.340 -0.447 0.000 0.248 693 Q C -1.410 174.594 176.000 0.007 0.000 0.992 693 Q CA -1.456 54.322 55.803 -0.040 0.000 0.888 693 Q CB 0.518 29.216 28.738 -0.066 0.000 1.257 693 Q HN 0.261 nan 8.270 nan 0.000 0.462 694 P HA -0.081 nan 4.420 nan 0.000 0.229 694 P C -0.828 176.540 177.300 0.115 0.000 1.160 694 P CA 0.519 63.653 63.100 0.057 0.000 0.777 694 P CB 0.572 32.301 31.700 0.048 0.000 0.814 695 D N -0.968 119.497 120.400 0.109 0.000 10.329 695 D HA -0.038 4.334 4.640 -0.447 0.000 0.291 695 D C -0.621 175.738 176.300 0.097 0.000 2.950 695 D CA 0.648 54.719 54.000 0.119 0.000 2.758 695 D CB -1.117 39.777 40.800 0.158 0.000 1.118 695 D HN 0.369 nan 8.370 nan 0.000 0.851 696 S N 0.569 116.308 115.700 0.066 0.000 2.588 696 S HA 0.576 4.777 4.470 -0.447 0.000 0.269 696 S C 0.496 175.146 174.600 0.083 0.000 1.157 696 S CA -0.779 57.471 58.200 0.083 0.000 0.824 696 S CB 1.284 64.536 63.200 0.087 0.000 1.126 696 S HN 0.308 nan 8.310 nan 0.000 0.464 697 F N 2.241 122.186 119.950 -0.007 0.000 2.065 697 F HA -0.031 4.227 4.527 -0.448 0.000 0.298 697 F C 2.486 178.298 175.800 0.020 0.000 1.112 697 F CA 2.677 60.679 58.000 0.003 0.000 1.212 697 F CB -0.994 38.014 39.000 0.014 0.000 0.975 697 F HN 0.863 nan 8.300 nan 0.000 0.476 698 A N 0.407 123.182 122.820 -0.074 0.000 1.883 698 A HA -0.084 3.968 4.320 -0.447 0.000 0.217 698 A C 2.447 179.932 177.584 -0.164 0.000 1.186 698 A CA 2.219 54.154 52.037 -0.169 0.000 0.624 698 A CB -1.681 17.324 19.000 0.008 0.000 0.822 698 A HN 0.583 nan 8.150 nan 0.000 0.444 699 A N -0.880 121.903 122.820 -0.061 0.000 1.902 699 A HA -0.004 4.048 4.320 -0.447 0.000 0.217 699 A C 2.045 179.635 177.584 0.011 0.000 1.181 699 A CA 1.752 53.787 52.037 -0.004 0.000 0.623 699 A CB -0.521 18.511 19.000 0.053 0.000 0.818 699 A HN 0.391 nan 8.150 nan 0.000 0.443 700 L N -0.497 120.690 121.223 -0.060 0.000 2.005 700 L HA -0.089 3.982 4.340 -0.447 0.000 0.207 700 L C 2.411 179.172 176.870 -0.182 0.000 1.072 700 L CA 1.306 56.074 54.840 -0.120 0.000 0.744 700 L CB -0.979 41.003 42.059 -0.129 0.000 0.895 700 L HN 0.260 nan 8.230 nan 0.000 0.433 701 L N -1.215 119.818 121.223 -0.317 0.000 2.141 701 L HA -0.127 3.945 4.340 -0.447 0.000 0.209 701 L C 2.478 179.160 176.870 -0.315 0.000 1.094 701 L CA 1.228 55.851 54.840 -0.363 0.000 0.763 701 L CB -1.196 40.494 42.059 -0.615 0.000 0.908 701 L HN 0.293 nan 8.230 nan 0.000 0.437 702 S N -0.608 114.938 115.700 -0.258 0.000 2.383 702 S HA -0.116 4.085 4.470 -0.447 0.000 0.227 702 S C 2.178 176.695 174.600 -0.138 0.000 1.026 702 S CA 1.279 59.359 58.200 -0.200 0.000 0.981 702 S CB 0.074 63.197 63.200 -0.128 0.000 0.818 702 S HN 0.394 nan 8.310 nan 0.000 0.472 703 S N 1.583 117.234 115.700 -0.082 0.000 2.387 703 S HA 0.115 4.317 4.470 -0.447 0.000 0.226 703 S C 1.790 176.322 174.600 -0.113 0.000 1.026 703 S CA 0.681 58.860 58.200 -0.035 0.000 0.972 703 S CB -0.330 62.919 63.200 0.082 0.000 0.814 703 S HN 0.345 nan 8.310 nan 0.000 0.477 704 L N 1.677 122.781 121.223 -0.198 0.000 2.046 704 L HA -0.151 3.921 4.340 -0.447 0.000 0.208 704 L C 2.091 178.870 176.870 -0.151 0.000 1.077 704 L CA 1.217 55.906 54.840 -0.252 0.000 0.747 704 L CB -0.673 41.169 42.059 -0.362 0.000 0.896 704 L HN 0.397 nan 8.230 nan 0.000 0.432 705 N N -0.589 117.999 118.700 -0.186 0.000 2.142 705 N HA -0.234 4.238 4.740 -0.447 0.000 0.186 705 N C 1.766 177.237 175.510 -0.064 0.000 1.023 705 N CA 0.932 53.879 53.050 -0.171 0.000 0.852 705 N CB 0.020 38.255 38.487 -0.421 0.000 0.998 705 N HN 0.241 nan 8.380 nan 0.000 0.424 706 E N 1.528 121.686 120.200 -0.071 0.000 2.072 706 E HA -0.136 3.946 4.350 -0.447 0.000 0.191 706 E C 1.849 178.460 176.600 0.020 0.000 0.985 706 E CA 0.688 57.076 56.400 -0.020 0.000 0.801 706 E CB -0.281 29.406 29.700 -0.022 0.000 0.750 706 E HN 0.205 nan 8.360 nan 0.000 0.452 707 L N 0.131 121.359 121.223 0.008 0.000 2.046 707 L HA 0.050 4.122 4.340 -0.447 0.000 0.208 707 L C 2.188 179.121 176.870 0.104 0.000 1.077 707 L CA 2.423 57.285 54.840 0.036 0.000 0.747 707 L CB -1.109 40.949 42.059 -0.002 0.000 0.896 707 L HN 0.248 nan 8.230 nan 0.000 0.432 708 G N -1.111 107.770 108.800 0.135 0.000 2.440 708 G HA2 -0.360 3.331 3.960 -0.447 0.000 0.218 708 G HA3 -0.360 3.331 3.960 -0.447 0.000 0.218 708 G C 1.491 176.606 174.900 0.357 0.000 1.154 708 G CA 0.929 46.225 45.100 0.326 0.000 0.767 708 G HN 0.498 nan 8.290 nan 0.000 0.552 709 E N 0.499 120.807 120.200 0.180 0.000 2.077 709 E HA -0.074 4.008 4.350 -0.447 0.000 0.193 709 E C 2.641 179.302 176.600 0.101 0.000 0.989 709 E CA 0.966 57.415 56.400 0.081 0.000 0.800 709 E CB -0.160 29.563 29.700 0.039 0.000 0.746 709 E HN 0.431 nan 8.360 nan 0.000 0.452 710 R N -0.275 120.299 120.500 0.123 0.000 2.091 710 R HA -0.170 3.902 4.340 -0.447 0.000 0.238 710 R C 2.488 178.933 176.300 0.243 0.000 1.136 710 R CA 1.628 57.823 56.100 0.158 0.000 0.959 710 R CB -0.319 30.050 30.300 0.116 0.000 0.856 710 R HN 0.181 nan 8.270 nan 0.000 0.437 711 Q N 0.774 120.704 119.800 0.216 0.000 2.119 711 Q HA -0.115 3.957 4.340 -0.447 0.000 0.201 711 Q C 1.934 178.124 176.000 0.317 0.000 0.972 711 Q CA 1.061 57.009 55.803 0.240 0.000 0.847 711 Q CB -0.173 28.705 28.738 0.234 0.000 0.903 711 Q HN 0.190 nan 8.270 nan 0.000 0.433 712 L N -0.692 120.712 121.223 0.302 0.000 2.012 712 L HA -0.153 3.918 4.340 -0.447 0.000 0.210 712 L C 1.972 178.881 176.870 0.066 0.000 1.073 712 L CA 1.594 56.484 54.840 0.082 0.000 0.748 712 L CB -0.763 41.102 42.059 -0.323 0.000 0.891 712 L HN 0.119 nan 8.230 nan 0.000 0.431 713 V N -0.475 119.485 119.914 0.076 0.000 2.332 713 V HA -0.358 3.494 4.120 -0.447 0.000 0.248 713 V C 2.443 178.553 176.094 0.026 0.000 1.055 713 V CA 2.260 64.576 62.300 0.028 0.000 1.038 713 V CB -0.986 30.844 31.823 0.013 0.000 0.651 713 V HN 0.588 nan 8.190 nan 0.000 0.450 714 H N -1.018 118.095 119.070 0.072 0.000 2.428 714 H HA -0.045 4.243 4.556 -0.447 0.000 0.296 714 H C 2.121 177.528 175.328 0.132 0.000 1.062 714 H CA 1.504 57.605 56.048 0.088 0.000 1.350 714 H CB -0.206 29.598 29.762 0.071 0.000 1.403 714 H HN 0.231 nan 8.280 nan 0.000 0.533 715 V N -0.220 119.848 119.914 0.257 0.000 2.427 715 V HA -0.196 3.655 4.120 -0.447 0.000 0.248 715 V C 2.267 178.516 176.094 0.258 0.000 1.051 715 V CA 1.228 63.694 62.300 0.275 0.000 1.048 715 V CB -0.412 31.581 31.823 0.283 0.000 0.666 715 V HN 0.262 nan 8.190 nan 0.000 0.456 716 V N 0.004 119.996 119.914 0.131 0.000 2.295 716 V HA -0.274 3.577 4.120 -0.447 0.000 0.246 716 V C 2.418 178.520 176.094 0.013 0.000 1.049 716 V CA 2.094 64.421 62.300 0.045 0.000 1.024 716 V CB -0.674 31.153 31.823 0.008 0.000 0.648 716 V HN 0.553 nan 8.190 nan 0.000 0.447 717 K N -1.188 119.235 120.400 0.039 0.000 2.057 717 K HA -0.233 3.818 4.320 -0.447 0.000 0.206 717 K C 1.942 178.567 176.600 0.043 0.000 1.050 717 K CA 1.888 58.185 56.287 0.018 0.000 0.935 717 K CB -0.340 32.159 32.500 -0.003 0.000 0.715 717 K HN 0.621 nan 8.250 nan 0.000 0.439 718 W N 1.886 123.143 121.300 -0.072 0.000 2.354 718 W HA -0.231 4.161 4.660 -0.446 0.000 0.315 718 W C 2.232 178.643 176.519 -0.180 0.000 1.206 718 W CA 2.189 59.485 57.345 -0.081 0.000 1.290 718 W CB -0.535 28.901 29.460 -0.041 0.000 1.152 718 W HN 0.063 nan 8.180 nan 0.000 0.489 719 A N 0.750 123.334 122.820 -0.394 0.000 1.908 719 A HA -0.253 3.799 4.320 -0.447 0.000 0.218 719 A C 1.955 178.835 177.584 -1.173 0.000 1.181 719 A CA 2.264 53.692 52.037 -1.015 0.000 0.627 719 A CB -0.855 17.687 19.000 -0.764 0.000 0.818 719 A HN 0.437 nan 8.150 nan 0.000 0.445 720 K N -0.492 119.531 120.400 -0.629 0.000 2.283 720 K HA 0.035 4.087 4.320 -0.447 0.000 0.202 720 K C 1.693 178.221 176.600 -0.119 0.000 1.048 720 K CA 0.893 57.031 56.287 -0.249 0.000 0.948 720 K CB -0.191 32.289 32.500 -0.032 0.000 0.742 720 K HN 0.443 nan 8.250 nan 0.000 0.458 721 A N 0.825 123.518 122.820 -0.211 0.000 2.275 721 A HA 0.157 4.209 4.320 -0.447 0.000 0.212 721 A C 0.541 178.025 177.584 -0.167 0.000 1.201 721 A CA -0.161 51.797 52.037 -0.131 0.000 0.843 721 A CB -0.077 18.863 19.000 -0.099 0.000 0.873 721 A HN 0.086 nan 8.150 nan 0.000 0.492 722 L N 0.932 121.992 121.223 -0.271 0.000 2.397 722 L HA 0.231 4.303 4.340 -0.447 0.000 0.271 722 L C -2.234 174.710 176.870 0.123 0.000 1.148 722 L CA -1.960 52.783 54.840 -0.162 0.000 0.825 722 L CB 0.615 42.493 42.059 -0.301 0.000 1.117 722 L HN 0.035 nan 8.230 nan 0.000 0.456 723 P HA 0.003 nan 4.420 nan 0.000 0.261 723 P C 0.711 178.177 177.300 0.277 0.000 1.183 723 P CA 0.799 64.029 63.100 0.215 0.000 0.761 723 P CB 0.617 32.459 31.700 0.236 0.000 0.785 724 G N 2.888 111.788 108.800 0.166 0.000 2.189 724 G HA2 -0.389 3.303 3.960 -0.447 0.000 0.267 724 G HA3 -0.389 3.303 3.960 -0.447 0.000 0.267 724 G C 0.861 175.854 174.900 0.154 0.000 0.975 724 G CA 0.288 45.458 45.100 0.115 0.000 0.644 724 G HN 0.508 nan 8.290 nan 0.000 0.537 725 F N 1.396 121.412 119.950 0.111 0.000 2.202 725 F HA 0.028 4.287 4.527 -0.447 0.000 0.301 725 F C 2.570 178.422 175.800 0.088 0.000 1.082 725 F CA 2.120 60.196 58.000 0.127 0.000 1.313 725 F CB -0.070 38.983 39.000 0.087 0.000 1.024 725 F HN 0.222 nan 8.300 nan 0.000 0.495 726 R N 0.092 120.655 120.500 0.105 0.000 2.316 726 R HA -0.061 4.011 4.340 -0.447 0.000 0.202 726 R C 1.527 177.795 176.300 -0.053 0.000 1.029 726 R CA 0.959 57.069 56.100 0.017 0.000 1.018 726 R CB -0.641 29.698 30.300 0.065 0.000 0.888 726 R HN 0.493 nan 8.270 nan 0.000 0.471 727 N N 0.180 118.834 118.700 -0.077 0.000 2.459 727 N HA -0.029 4.443 4.740 -0.447 0.000 0.181 727 N C 0.003 175.503 175.510 -0.017 0.000 1.046 727 N CA 0.134 53.110 53.050 -0.123 0.000 0.904 727 N CB 0.161 38.524 38.487 -0.206 0.000 0.964 727 N HN 0.082 nan 8.380 nan 0.000 0.444 728 L N 0.793 121.989 121.223 -0.044 0.000 2.418 728 L HA 0.127 4.199 4.340 -0.447 0.000 0.265 728 L C 0.635 177.558 176.870 0.087 0.000 1.143 728 L CA -0.542 54.335 54.840 0.062 0.000 0.809 728 L CB 0.463 42.439 42.059 -0.138 0.000 1.124 728 L HN 0.208 nan 8.230 nan 0.000 0.456 729 H N 0.373 119.491 119.070 0.080 0.000 2.948 729 H HA -0.027 4.261 4.556 -0.447 0.000 0.351 729 H C 0.822 176.148 175.328 -0.004 0.000 1.079 729 H CA 0.090 56.161 56.048 0.039 0.000 1.407 729 H CB 0.971 30.735 29.762 0.005 0.000 1.373 729 H HN 0.378 nan 8.280 nan 0.000 0.605 730 V N 3.429 123.123 119.914 -0.368 0.000 2.324 730 V HA -0.314 3.538 4.120 -0.447 0.000 0.250 730 V C 1.765 177.859 176.094 0.001 0.000 1.060 730 V CA 2.305 64.502 62.300 -0.172 0.000 1.042 730 V CB -0.364 31.327 31.823 -0.219 0.000 0.650 730 V HN 0.836 nan 8.190 nan 0.000 0.450 731 D N -0.171 120.329 120.400 0.167 0.000 2.183 731 D HA -0.124 4.247 4.640 -0.447 0.000 0.203 731 D C 1.853 178.228 176.300 0.125 0.000 0.969 731 D CA 1.231 55.338 54.000 0.177 0.000 0.842 731 D CB -0.235 40.705 40.800 0.233 0.000 0.957 731 D HN 0.462 nan 8.370 nan 0.000 0.484 732 D N 1.041 121.541 120.400 0.167 0.000 2.144 732 D HA -0.104 4.268 4.640 -0.447 0.000 0.200 732 D C 2.143 178.485 176.300 0.071 0.000 0.978 732 D CA 0.606 54.661 54.000 0.090 0.000 0.833 732 D CB -0.175 40.687 40.800 0.104 0.000 0.961 732 D HN 0.340 nan 8.370 nan 0.000 0.470 733 Q N -0.245 119.575 119.800 0.032 0.000 2.045 733 Q HA -0.140 3.931 4.340 -0.447 0.000 0.206 733 Q C 2.130 178.276 176.000 0.243 0.000 0.991 733 Q CA 1.086 56.928 55.803 0.066 0.000 0.851 733 Q CB -0.086 28.670 28.738 0.030 0.000 0.911 733 Q HN 0.231 nan 8.270 nan 0.000 0.418 734 M N -0.193 119.479 119.600 0.119 0.000 2.200 734 M HA -0.050 4.162 4.480 -0.447 0.000 0.265 734 M C 2.281 178.554 176.300 -0.046 0.000 1.066 734 M CA 1.230 56.563 55.300 0.056 0.000 1.127 734 M CB -1.142 31.464 32.600 0.010 0.000 1.379 734 M HN 0.252 nan 8.290 nan 0.000 0.420 735 A N -0.017 122.745 122.820 -0.095 0.000 1.865 735 A HA -0.130 3.922 4.320 -0.447 0.000 0.217 735 A C 2.432 179.821 177.584 -0.326 0.000 1.191 735 A CA 2.057 53.892 52.037 -0.336 0.000 0.623 735 A CB -1.148 17.756 19.000 -0.160 0.000 0.826 735 A HN 0.266 nan 8.150 nan 0.000 0.444 736 V N 0.101 120.031 119.914 0.028 0.000 2.332 736 V HA -0.292 3.560 4.120 -0.447 0.000 0.248 736 V C 2.439 178.636 176.094 0.171 0.000 1.055 736 V CA 2.185 64.602 62.300 0.195 0.000 1.038 736 V CB -0.583 31.438 31.823 0.330 0.000 0.651 736 V HN 0.575 nan 8.190 nan 0.000 0.450 737 I N -0.678 119.979 120.570 0.146 0.000 2.252 737 I HA -0.287 3.615 4.170 -0.447 0.000 0.245 737 I C 2.620 178.819 176.117 0.136 0.000 1.102 737 I CA 1.553 62.935 61.300 0.136 0.000 1.385 737 I CB -0.322 37.744 38.000 0.109 0.000 1.064 737 I HN 0.380 nan 8.210 nan 0.000 0.414 738 Q N -0.415 119.388 119.800 0.005 0.000 2.119 738 Q HA -0.194 3.878 4.340 -0.447 0.000 0.201 738 Q C 2.119 178.226 176.000 0.179 0.000 0.972 738 Q CA 1.444 57.251 55.803 0.006 0.000 0.847 738 Q CB -0.121 28.508 28.738 -0.182 0.000 0.903 738 Q HN 0.484 nan 8.270 nan 0.000 0.433 739 Y N 0.309 120.709 120.300 0.165 0.000 2.263 739 Y HA -0.113 4.169 4.550 -0.447 0.000 0.292 739 Y C 2.622 178.648 175.900 0.211 0.000 1.130 739 Y CA 1.150 59.337 58.100 0.145 0.000 1.179 739 Y CB -0.443 38.058 38.460 0.067 0.000 0.998 739 Y HN 0.145 nan 8.280 nan 0.000 0.532 740 S N -1.733 114.179 115.700 0.352 0.000 2.548 740 S HA -0.094 4.107 4.470 -0.447 0.000 0.215 740 S C 1.670 176.428 174.600 0.263 0.000 0.976 740 S CA -0.040 58.312 58.200 0.254 0.000 0.908 740 S CB -0.854 62.444 63.200 0.163 0.000 0.781 740 S HN 0.538 nan 8.310 nan 0.000 0.519 741 W N 2.541 123.927 121.300 0.144 0.000 2.290 741 W HA -0.283 4.111 4.660 -0.444 0.000 0.323 741 W C 1.918 178.502 176.519 0.108 0.000 1.260 741 W CA 2.124 59.540 57.345 0.119 0.000 1.266 741 W CB -0.713 28.822 29.460 0.125 0.000 1.149 741 W HN 0.384 nan 8.180 nan 0.000 0.482 742 M N 1.252 120.722 119.600 -0.217 0.000 2.086 742 M HA 0.056 4.268 4.480 -0.447 0.000 0.261 742 M C 2.295 178.423 176.300 -0.287 0.000 1.067 742 M CA 2.638 57.630 55.300 -0.513 0.000 1.116 742 M CB -1.454 30.884 32.600 -0.436 0.000 1.348 742 M HN 0.094 nan 8.290 nan 0.000 0.407 743 G N -0.189 108.536 108.800 -0.126 0.000 2.422 743 G HA2 -0.171 3.520 3.960 -0.447 0.000 0.218 743 G HA3 -0.171 3.520 3.960 -0.447 0.000 0.218 743 G C 1.541 176.428 174.900 -0.023 0.000 1.146 743 G CA 1.061 46.120 45.100 -0.069 0.000 0.769 743 G HN 0.494 nan 8.290 nan 0.000 0.547 744 L N -0.204 121.005 121.223 -0.024 0.000 2.083 744 L HA -0.029 4.043 4.340 -0.447 0.000 0.209 744 L C 3.099 179.966 176.870 -0.005 0.000 1.083 744 L CA 0.926 55.763 54.840 -0.005 0.000 0.752 744 L CB -0.276 41.778 42.059 -0.009 0.000 0.899 744 L HN 0.237 nan 8.230 nan 0.000 0.433 745 M N -1.228 118.309 119.600 -0.104 0.000 2.200 745 M HA -0.153 4.059 4.480 -0.447 0.000 0.265 745 M C 2.299 178.560 176.300 -0.064 0.000 1.066 745 M CA 1.184 56.415 55.300 -0.115 0.000 1.127 745 M CB -0.255 32.185 32.600 -0.266 0.000 1.379 745 M HN 0.105 nan 8.290 nan 0.000 0.420 746 V N 0.030 119.909 119.914 -0.057 0.000 2.261 746 V HA -0.271 3.581 4.120 -0.447 0.000 0.246 746 V C 2.141 178.312 176.094 0.127 0.000 1.047 746 V CA 1.880 64.171 62.300 -0.015 0.000 1.015 746 V CB -0.763 31.050 31.823 -0.015 0.000 0.642 746 V HN 0.294 nan 8.190 nan 0.000 0.446 747 F N 1.304 121.283 119.950 0.048 0.000 2.069 747 F HA -0.186 4.071 4.527 -0.450 0.000 0.298 747 F C 2.337 178.334 175.800 0.329 0.000 1.113 747 F CA 1.520 59.652 58.000 0.219 0.000 1.214 747 F CB -0.761 38.342 39.000 0.172 0.000 0.978 747 F HN 0.078 nan 8.300 nan 0.000 0.474 748 A N -0.072 122.919 122.820 0.285 0.000 1.933 748 A HA -0.210 3.841 4.320 -0.447 0.000 0.218 748 A C 2.330 179.919 177.584 0.009 0.000 1.175 748 A CA 1.706 53.863 52.037 0.199 0.000 0.628 748 A CB -0.810 18.265 19.000 0.126 0.000 0.814 748 A HN 0.475 nan 8.150 nan 0.000 0.444 749 M N -0.015 119.565 119.600 -0.033 0.000 2.229 749 M HA -0.081 4.130 4.480 -0.447 0.000 0.264 749 M C 2.026 178.229 176.300 -0.161 0.000 1.063 749 M CA 1.689 56.906 55.300 -0.139 0.000 1.114 749 M CB -1.063 31.389 32.600 -0.247 0.000 1.387 749 M HN 0.412 nan 8.290 nan 0.000 0.420 750 G N -0.429 108.338 108.800 -0.055 0.000 2.408 750 G HA2 -0.274 3.418 3.960 -0.447 0.000 0.217 750 G HA3 -0.274 3.418 3.960 -0.447 0.000 0.217 750 G C 1.439 176.289 174.900 -0.082 0.000 1.150 750 G CA 0.437 45.566 45.100 0.048 0.000 0.776 750 G HN 0.683 nan 8.290 nan 0.000 0.542 751 W N 1.448 122.359 121.300 -0.648 0.000 2.379 751 W HA -0.006 4.383 4.660 -0.451 0.000 0.307 751 W C 2.532 178.615 176.519 -0.725 0.000 1.200 751 W CA 0.868 57.490 57.345 -1.204 0.000 1.297 751 W CB -0.045 28.315 29.460 -1.834 0.000 1.140 751 W HN 0.152 nan 8.180 nan 0.000 0.507 752 R N 0.245 120.436 120.500 -0.516 0.000 2.091 752 R HA -0.138 3.934 4.340 -0.447 0.000 0.238 752 R C 2.402 178.340 176.300 -0.603 0.000 1.136 752 R CA 1.984 57.747 56.100 -0.561 0.000 0.959 752 R CB -0.701 29.420 30.300 -0.299 0.000 0.856 752 R HN 0.059 nan 8.270 nan 0.000 0.437 753 S N 0.663 116.135 115.700 -0.380 0.000 2.383 753 S HA -0.139 4.063 4.470 -0.447 0.000 0.227 753 S C 1.471 175.883 174.600 -0.313 0.000 1.026 753 S CA 1.102 59.140 58.200 -0.271 0.000 0.981 753 S CB -0.281 62.817 63.200 -0.169 0.000 0.818 753 S HN 0.313 nan 8.310 nan 0.000 0.472 754 F N 3.135 122.764 119.950 -0.534 0.000 2.113 754 F HA -0.109 4.153 4.527 -0.441 0.000 0.297 754 F C 2.557 177.965 175.800 -0.654 0.000 1.103 754 F CA 1.844 59.511 58.000 -0.555 0.000 1.248 754 F CB -1.125 37.506 39.000 -0.615 0.000 0.999 754 F HN 0.273 nan 8.300 nan 0.000 0.475 755 T N -2.566 111.258 114.554 -1.216 0.000 3.067 755 T HA 0.017 4.099 4.350 -0.447 0.000 0.261 755 T C 1.483 175.696 174.700 -0.811 0.000 1.110 755 T CA 1.309 62.682 62.100 -1.211 0.000 1.113 755 T CB -0.729 67.418 68.868 -1.201 0.000 0.917 755 T HN 0.467 nan 8.240 nan 0.000 0.499 756 N N 0.648 118.908 118.700 -0.734 0.000 2.499 756 N HA 0.152 4.624 4.740 -0.447 0.000 0.182 756 N C 0.952 176.233 175.510 -0.382 0.000 1.034 756 N CA 0.894 53.567 53.050 -0.628 0.000 0.882 756 N CB 0.790 38.616 38.487 -1.102 0.000 1.125 756 N HN 0.399 nan 8.380 nan 0.000 0.436 757 V N -2.650 117.076 119.914 -0.314 0.000 3.070 757 V HA 0.359 4.210 4.120 -0.447 0.000 0.355 757 V C -0.383 175.611 176.094 -0.167 0.000 1.400 757 V CA -0.595 61.603 62.300 -0.170 0.000 1.170 757 V CB -0.714 31.085 31.823 -0.040 0.000 1.169 757 V HN 0.223 nan 8.190 nan 0.000 0.554 758 N N 1.768 120.318 118.700 -0.251 0.000 2.727 758 N HA -0.261 4.210 4.740 -0.447 0.000 0.249 758 N C 0.641 176.095 175.510 -0.093 0.000 1.048 758 N CA 0.521 53.467 53.050 -0.173 0.000 0.714 758 N CB -1.011 37.396 38.487 -0.133 0.000 0.959 758 N HN 0.803 nan 8.380 nan 0.000 0.544 759 S N -2.749 112.891 115.700 -0.100 0.000 3.270 759 S HA -0.294 3.907 4.470 -0.447 0.000 0.293 759 S C 1.340 175.896 174.600 -0.072 0.000 1.278 759 S CA 1.532 59.674 58.200 -0.097 0.000 1.038 759 S CB -0.690 62.423 63.200 -0.144 0.000 1.218 759 S HN 0.581 nan 8.310 nan 0.000 0.659 760 R N -0.212 120.257 120.500 -0.051 0.000 2.075 760 R HA 0.140 4.211 4.340 -0.447 0.000 0.232 760 R C 1.005 177.308 176.300 0.005 0.000 1.126 760 R CA 1.309 57.399 56.100 -0.017 0.000 0.963 760 R CB -0.028 30.265 30.300 -0.011 0.000 0.858 760 R HN 0.505 nan 8.270 nan 0.000 0.435 761 M N -0.503 119.101 119.600 0.008 0.000 2.704 761 M HA 0.346 4.558 4.480 -0.447 0.000 0.284 761 M C -1.201 175.108 176.300 0.015 0.000 1.275 761 M CA -0.873 54.453 55.300 0.044 0.000 0.811 761 M CB 2.428 35.078 32.600 0.082 0.000 1.741 761 M HN -0.148 nan 8.290 nan 0.000 0.458 762 L N 1.437 122.679 121.223 0.032 0.000 2.255 762 L HA 0.298 4.370 4.340 -0.447 0.000 0.289 762 L C -1.057 175.761 176.870 -0.087 0.000 1.046 762 L CA -0.350 54.403 54.840 -0.145 0.000 0.816 762 L CB 0.195 42.045 42.059 -0.348 0.000 1.197 762 L HN 0.586 nan 8.230 nan 0.000 0.427 763 Y N 3.536 123.692 120.300 -0.240 0.000 2.667 763 Y HA 0.105 4.386 4.550 -0.448 0.000 0.340 763 Y C 0.928 176.721 175.900 -0.178 0.000 1.303 763 Y CA 0.015 58.027 58.100 -0.147 0.000 1.769 763 Y CB -0.187 38.172 38.460 -0.169 0.000 1.804 763 Y HN 0.502 nan 8.280 nan 0.000 0.451 764 F N 1.877 121.750 119.950 -0.129 0.000 2.134 764 F HA -0.037 4.224 4.527 -0.444 0.000 0.299 764 F C 1.476 177.206 175.800 -0.117 0.000 1.097 764 F CA 1.241 59.144 58.000 -0.162 0.000 1.264 764 F CB -0.101 38.725 39.000 -0.290 0.000 1.001 764 F HN 0.379 nan 8.300 nan 0.000 0.479 765 A N -1.956 120.846 122.820 -0.031 0.000 2.610 765 A HA 0.491 4.542 4.320 -0.447 0.000 0.291 765 A C -2.143 175.195 177.584 -0.411 0.000 1.086 765 A CA -1.059 50.914 52.037 -0.106 0.000 0.677 765 A CB 0.322 19.303 19.000 -0.031 0.000 1.278 765 A HN -0.167 nan 8.150 nan 0.000 0.414 766 P HA -0.124 nan 4.420 nan 0.000 0.218 766 P C 0.389 177.551 177.300 -0.230 0.000 1.148 766 P CA 1.871 64.791 63.100 -0.299 0.000 0.822 766 P CB 0.134 31.826 31.700 -0.013 0.000 0.784 767 D N -1.619 118.709 120.400 -0.121 0.000 2.388 767 D HA 0.096 4.468 4.640 -0.447 0.000 0.221 767 D C 0.049 176.347 176.300 -0.003 0.000 1.133 767 D CA -0.094 53.883 54.000 -0.038 0.000 0.831 767 D CB -0.197 40.610 40.800 0.011 0.000 0.962 767 D HN 0.102 nan 8.370 nan 0.000 0.502 768 L N 0.932 122.109 121.223 -0.076 0.000 2.440 768 L HA 0.265 4.336 4.340 -0.447 0.000 0.261 768 L C -1.663 175.236 176.870 0.049 0.000 1.382 768 L CA -0.560 54.262 54.840 -0.030 0.000 0.871 768 L CB 1.465 43.487 42.059 -0.061 0.000 1.052 768 L HN -0.219 nan 8.230 nan 0.000 0.509 769 V N 2.979 122.916 119.914 0.038 0.000 2.394 769 V HA 0.436 4.288 4.120 -0.447 0.000 0.282 769 V C -0.196 176.086 176.094 0.313 0.000 1.031 769 V CA -0.350 62.006 62.300 0.094 0.000 0.881 769 V CB 1.371 33.161 31.823 -0.054 0.000 0.982 769 V HN 0.301 nan 8.190 nan 0.000 0.451 770 F N 5.107 125.119 119.950 0.103 0.000 2.411 770 F HA 0.429 4.687 4.527 -0.449 0.000 0.355 770 F C 0.668 176.517 175.800 0.081 0.000 1.117 770 F CA -1.054 57.014 58.000 0.113 0.000 1.139 770 F CB 0.958 40.105 39.000 0.245 0.000 1.120 770 F HN 0.686 nan 8.300 nan 0.000 0.493 771 N N 1.513 120.291 118.700 0.131 0.000 2.538 771 N HA 0.207 4.678 4.740 -0.447 0.000 0.292 771 N C 0.586 176.183 175.510 0.145 0.000 1.262 771 N CA -0.628 52.495 53.050 0.121 0.000 0.976 771 N CB 0.375 38.916 38.487 0.091 0.000 1.161 771 N HN 0.464 nan 8.380 nan 0.000 0.598 772 E N -1.362 118.943 120.200 0.176 0.000 2.204 772 E HA -0.205 3.877 4.350 -0.447 0.000 0.194 772 E C 0.885 177.650 176.600 0.275 0.000 0.989 772 E CA 0.874 57.433 56.400 0.265 0.000 0.824 772 E CB -0.296 29.567 29.700 0.271 0.000 0.756 772 E HN 0.595 nan 8.360 nan 0.000 0.477 773 Y N 1.666 122.008 120.300 0.070 0.000 2.200 773 Y HA -0.144 4.137 4.550 -0.448 0.000 0.290 773 Y C 2.133 178.043 175.900 0.016 0.000 1.137 773 Y CA 1.527 59.650 58.100 0.037 0.000 1.163 773 Y CB 0.031 38.483 38.460 -0.013 0.000 0.988 773 Y HN -0.172 nan 8.280 nan 0.000 0.518 774 R N -0.734 119.641 120.500 -0.209 0.000 2.153 774 R HA -0.042 4.029 4.340 -0.447 0.000 0.218 774 R C 2.330 178.387 176.300 -0.406 0.000 1.072 774 R CA 1.342 57.092 56.100 -0.584 0.000 0.990 774 R CB -0.234 29.386 30.300 -1.133 0.000 0.889 774 R HN 0.387 nan 8.270 nan 0.000 0.452 775 M N -0.666 118.938 119.600 0.006 0.000 2.117 775 M HA -0.214 3.997 4.480 -0.447 0.000 0.262 775 M C 2.280 178.777 176.300 0.328 0.000 1.065 775 M CA 1.579 57.062 55.300 0.306 0.000 1.114 775 M CB -0.414 32.340 32.600 0.257 0.000 1.361 775 M HN 0.304 nan 8.290 nan 0.000 0.408 776 H N 0.756 119.954 119.070 0.214 0.000 2.333 776 H HA -0.072 4.215 4.556 -0.448 0.000 0.302 776 H C 1.694 177.001 175.328 -0.036 0.000 1.075 776 H CA 1.246 57.350 56.048 0.093 0.000 1.348 776 H CB 0.234 29.966 29.762 -0.050 0.000 1.393 776 H HN 0.126 nan 8.280 nan 0.000 0.509 777 K N 0.842 121.161 120.400 -0.134 0.000 2.211 777 K HA -0.069 3.983 4.320 -0.447 0.000 0.203 777 K C 2.265 178.889 176.600 0.041 0.000 1.050 777 K CA 1.086 57.277 56.287 -0.161 0.000 0.945 777 K CB -0.301 31.985 32.500 -0.357 0.000 0.732 777 K HN 0.415 nan 8.250 nan 0.000 0.451 778 S N 0.354 116.096 115.700 0.071 0.000 2.481 778 S HA -0.011 4.190 4.470 -0.447 0.000 0.231 778 S C 0.653 175.489 174.600 0.393 0.000 0.996 778 S CA 0.153 58.505 58.200 0.252 0.000 0.942 778 S CB -0.161 63.205 63.200 0.277 0.000 0.768 778 S HN 0.303 nan 8.310 nan 0.000 0.520 779 R N -0.787 119.824 120.500 0.184 0.000 3.872 779 R HA -0.107 3.965 4.340 -0.447 0.000 0.341 779 R C -0.114 176.268 176.300 0.136 0.000 1.172 779 R CA 1.377 57.558 56.100 0.136 0.000 0.901 779 R CB -2.335 28.066 30.300 0.168 0.000 1.422 779 R HN 0.508 nan 8.270 nan 0.000 0.523 780 M N -0.817 118.796 119.600 0.022 0.000 2.685 780 M HA 0.116 4.328 4.480 -0.447 0.000 0.355 780 M C 0.818 177.107 176.300 -0.018 0.000 1.197 780 M CA -0.169 55.016 55.300 -0.193 0.000 0.947 780 M CB 0.277 32.631 32.600 -0.411 0.000 1.346 780 M HN 0.144 nan 8.290 nan 0.000 0.516 781 Y N 1.855 122.153 120.300 -0.004 0.000 2.081 781 Y HA -0.376 3.905 4.550 -0.448 0.000 0.280 781 Y C 2.720 178.643 175.900 0.037 0.000 1.163 781 Y CA 2.816 60.944 58.100 0.047 0.000 1.135 781 Y CB -0.081 38.421 38.460 0.071 0.000 0.970 781 Y HN 0.448 nan 8.280 nan 0.000 0.498 782 S N -0.700 115.092 115.700 0.153 0.000 2.382 782 S HA -0.272 3.929 4.470 -0.447 0.000 0.228 782 S C 1.782 176.370 174.600 -0.020 0.000 1.027 782 S CA 1.492 59.740 58.200 0.080 0.000 0.991 782 S CB -0.603 62.665 63.200 0.113 0.000 0.823 782 S HN 0.555 nan 8.310 nan 0.000 0.469 783 Q N 0.575 120.346 119.800 -0.049 0.000 2.079 783 Q HA 0.071 4.143 4.340 -0.447 0.000 0.200 783 Q C 2.500 178.439 176.000 -0.101 0.000 0.974 783 Q CA 1.759 57.514 55.803 -0.080 0.000 0.840 783 Q CB -0.910 27.740 28.738 -0.146 0.000 0.898 783 Q HN 0.695 nan 8.270 nan 0.000 0.430 784 C N -0.721 118.502 119.300 -0.130 0.000 2.435 784 C HA -0.054 4.137 4.460 -0.447 0.000 0.279 784 C C 2.542 177.428 174.990 -0.174 0.000 1.321 784 C CA 0.308 59.244 59.018 -0.137 0.000 1.752 784 C CB -0.779 26.901 27.740 -0.101 0.000 1.959 784 C HN 0.325 nan 8.230 nan 0.000 0.500 785 V N 1.478 121.254 119.914 -0.230 0.000 2.295 785 V HA -0.203 3.648 4.120 -0.447 0.000 0.246 785 V C 2.683 178.749 176.094 -0.047 0.000 1.049 785 V CA 1.746 63.947 62.300 -0.164 0.000 1.024 785 V CB -0.606 31.138 31.823 -0.133 0.000 0.648 785 V HN 0.468 nan 8.190 nan 0.000 0.447 786 R N -0.225 120.252 120.500 -0.040 0.000 2.080 786 R HA -0.113 3.959 4.340 -0.447 0.000 0.236 786 R C 2.242 178.553 176.300 0.018 0.000 1.137 786 R CA 1.737 57.837 56.100 0.000 0.000 0.943 786 R CB -0.845 29.447 30.300 -0.013 0.000 0.846 786 R HN 0.468 nan 8.270 nan 0.000 0.431 787 M N 0.006 119.583 119.600 -0.039 0.000 2.117 787 M HA -0.133 4.078 4.480 -0.447 0.000 0.262 787 M C 2.512 178.769 176.300 -0.072 0.000 1.065 787 M CA 1.543 56.805 55.300 -0.064 0.000 1.114 787 M CB -0.408 32.112 32.600 -0.133 0.000 1.361 787 M HN 0.082 nan 8.290 nan 0.000 0.408 788 R N -0.574 119.878 120.500 -0.080 0.000 2.096 788 R HA -0.216 3.855 4.340 -0.447 0.000 0.235 788 R C 2.149 178.396 176.300 -0.088 0.000 1.127 788 R CA 1.902 57.949 56.100 -0.088 0.000 0.968 788 R CB -0.330 29.926 30.300 -0.074 0.000 0.861 788 R HN 0.412 nan 8.270 nan 0.000 0.440 789 H N 0.157 119.168 119.070 -0.097 0.000 2.352 789 H HA -0.161 4.112 4.556 -0.472 0.000 0.299 789 H C 1.830 177.062 175.328 -0.160 0.000 1.097 789 H CA 1.897 57.896 56.048 -0.082 0.000 1.311 789 H CB -0.160 29.611 29.762 0.016 0.000 1.377 789 H HN 0.206 nan 8.280 nan 0.000 0.504 790 L N 0.297 121.473 121.223 -0.078 0.000 2.012 790 L HA -0.172 3.899 4.340 -0.447 0.000 0.210 790 L C 2.225 178.902 176.870 -0.321 0.000 1.073 790 L CA 2.245 56.980 54.840 -0.174 0.000 0.748 790 L CB -1.111 40.917 42.059 -0.052 0.000 0.891 790 L HN 0.358 nan 8.230 nan 0.000 0.431 791 S N -0.669 114.932 115.700 -0.165 0.000 2.383 791 S HA -0.255 3.946 4.470 -0.447 0.000 0.229 791 S C 1.825 176.264 174.600 -0.268 0.000 1.030 791 S CA 1.515 59.701 58.200 -0.024 0.000 1.002 791 S CB -0.569 62.596 63.200 -0.058 0.000 0.829 791 S HN 0.634 nan 8.310 nan 0.000 0.467 792 Q N 0.712 120.174 119.800 -0.563 0.000 2.124 792 Q HA -0.081 3.991 4.340 -0.447 0.000 0.202 792 Q C 2.128 177.346 176.000 -1.302 0.000 0.977 792 Q CA 0.897 56.071 55.803 -1.050 0.000 0.850 792 Q CB -0.168 27.695 28.738 -1.458 0.000 0.901 792 Q HN 0.509 nan 8.270 nan 0.000 0.429 793 E N 0.279 119.920 120.200 -0.931 0.000 2.118 793 E HA -0.170 3.912 4.350 -0.447 0.000 0.195 793 E C 1.708 178.024 176.600 -0.472 0.000 0.992 793 E CA 0.935 57.031 56.400 -0.507 0.000 0.804 793 E CB -0.146 29.328 29.700 -0.377 0.000 0.741 793 E HN 0.347 nan 8.360 nan 0.000 0.458 794 F N 0.500 120.128 119.950 -0.537 0.000 2.202 794 F HA -0.108 4.154 4.527 -0.442 0.000 0.301 794 F C 2.430 177.620 175.800 -1.017 0.000 1.082 794 F CA 1.350 58.942 58.000 -0.679 0.000 1.313 794 F CB -0.659 37.828 39.000 -0.855 0.000 1.024 794 F HN 0.072 nan 8.300 nan 0.000 0.495 795 G N -1.470 106.796 108.800 -0.890 0.000 2.441 795 G HA2 -0.145 3.547 3.960 -0.447 0.000 0.212 795 G HA3 -0.145 3.547 3.960 -0.447 0.000 0.212 795 G C 1.377 176.195 174.900 -0.137 0.000 1.164 795 G CA 0.157 44.919 45.100 -0.563 0.000 0.811 795 G HN 0.222 nan 8.290 nan 0.000 0.535 796 W N 0.953 122.159 121.300 -0.156 0.000 2.363 796 W HA 0.133 4.806 4.660 0.021 0.000 0.296 796 W C 2.179 178.656 176.519 -0.070 0.000 1.212 796 W CA 0.399 57.688 57.345 -0.094 0.000 1.260 796 W CB -0.849 28.545 29.460 -0.110 0.000 1.131 796 W HN 0.139 nan 8.180 nan 0.000 0.530 797 L N -0.089 121.208 121.223 0.124 0.000 2.567 797 L HA 0.053 4.125 4.340 -0.447 0.000 0.225 797 L C 0.625 177.539 176.870 0.073 0.000 1.119 797 L CA 0.326 55.215 54.840 0.081 0.000 0.871 797 L CB -0.699 41.385 42.059 0.042 0.000 1.036 797 L HN -0.034 nan 8.230 nan 0.000 0.459 798 Q N 0.893 120.723 119.800 0.050 0.000 2.453 798 Q HA -0.186 3.886 4.340 -0.447 0.000 0.330 798 Q C -0.281 175.800 176.000 0.136 0.000 1.417 798 Q CA 0.392 56.249 55.803 0.090 0.000 0.902 798 Q CB -1.553 27.250 28.738 0.108 0.000 1.154 798 Q HN 0.470 nan 8.270 nan 0.000 0.395 799 I N 1.429 122.095 120.570 0.159 0.000 2.471 799 I HA 0.054 3.956 4.170 -0.447 0.000 0.286 799 I C 1.437 177.773 176.117 0.365 0.000 1.079 799 I CA 0.198 61.661 61.300 0.272 0.000 1.398 799 I CB 0.793 39.039 38.000 0.409 0.000 1.403 799 I HN 0.208 nan 8.210 nan 0.000 0.530 800 T N 3.257 117.973 114.554 0.268 0.000 2.882 800 T HA 0.245 4.326 4.350 -0.447 0.000 0.287 800 T C -1.869 172.965 174.700 0.223 0.000 1.014 800 T CA -1.693 60.567 62.100 0.266 0.000 1.049 800 T CB 1.356 70.329 68.868 0.176 0.000 1.001 800 T HN 0.306 nan 8.240 nan 0.000 0.525 801 P HA -0.108 nan 4.420 nan 0.000 0.216 801 P C 1.544 178.863 177.300 0.032 0.000 1.150 801 P CA 1.060 64.232 63.100 0.120 0.000 0.837 801 P CB 0.036 31.875 31.700 0.233 0.000 0.786 802 Q N -0.312 119.535 119.800 0.079 0.000 2.079 802 Q HA -0.154 3.918 4.340 -0.447 0.000 0.200 802 Q C 2.058 178.098 176.000 0.066 0.000 0.974 802 Q CA 1.521 57.365 55.803 0.069 0.000 0.840 802 Q CB -0.844 27.947 28.738 0.089 0.000 0.898 802 Q HN 0.415 nan 8.270 nan 0.000 0.430 803 E N -0.462 119.791 120.200 0.088 0.000 2.106 803 E HA -0.165 3.917 4.350 -0.447 0.000 0.192 803 E C 1.624 178.276 176.600 0.086 0.000 0.984 803 E CA 0.810 57.276 56.400 0.111 0.000 0.806 803 E CB -0.231 29.555 29.700 0.143 0.000 0.750 803 E HN 0.302 nan 8.360 nan 0.000 0.458 804 F N 1.851 121.701 119.950 -0.167 0.000 2.069 804 F HA -0.219 4.039 4.527 -0.449 0.000 0.298 804 F C 1.879 177.605 175.800 -0.125 0.000 1.113 804 F CA 1.452 59.251 58.000 -0.336 0.000 1.214 804 F CB -0.379 37.807 39.000 -1.358 0.000 0.978 804 F HN -0.096 nan 8.300 nan 0.000 0.474 805 L N -0.521 120.412 121.223 -0.483 0.000 2.042 805 L HA -0.310 3.762 4.340 -0.447 0.000 0.210 805 L C 2.641 179.433 176.870 -0.130 0.000 1.076 805 L CA 1.538 56.147 54.840 -0.385 0.000 0.749 805 L CB -1.146 40.842 42.059 -0.119 0.000 0.893 805 L HN 0.321 nan 8.230 nan 0.000 0.432 806 C N -0.793 118.518 119.300 0.019 0.000 2.450 806 C HA -0.100 4.092 4.460 -0.447 0.000 0.279 806 C C 2.875 177.971 174.990 0.176 0.000 1.335 806 C CA 0.477 59.618 59.018 0.206 0.000 1.749 806 C CB -0.536 27.361 27.740 0.262 0.000 1.963 806 C HN 0.483 nan 8.230 nan 0.000 0.501 807 M N 0.507 120.154 119.600 0.078 0.000 2.132 807 M HA -0.145 4.067 4.480 -0.447 0.000 0.263 807 M C 2.340 178.575 176.300 -0.110 0.000 1.065 807 M CA 1.533 56.850 55.300 0.029 0.000 1.122 807 M CB -0.510 32.173 32.600 0.139 0.000 1.365 807 M HN 0.337 nan 8.290 nan 0.000 0.411 808 K N 0.649 120.981 120.400 -0.113 0.000 2.057 808 K HA -0.128 3.923 4.320 -0.447 0.000 0.207 808 K C 1.924 178.567 176.600 0.071 0.000 1.049 808 K CA 1.468 57.673 56.287 -0.136 0.000 0.931 808 K CB -0.076 32.213 32.500 -0.353 0.000 0.714 808 K HN 0.263 nan 8.250 nan 0.000 0.440 809 A N 1.092 124.043 122.820 0.218 0.000 1.877 809 A HA -0.166 3.885 4.320 -0.447 0.000 0.216 809 A C 2.035 179.675 177.584 0.094 0.000 1.186 809 A CA 1.457 53.663 52.037 0.283 0.000 0.620 809 A CB -0.704 18.560 19.000 0.441 0.000 0.822 809 A HN 0.380 nan 8.150 nan 0.000 0.443 810 L N -0.405 120.938 121.223 0.200 0.000 2.131 810 L HA -0.065 4.007 4.340 -0.447 0.000 0.210 810 L C 2.202 179.121 176.870 0.081 0.000 1.092 810 L CA 1.390 56.365 54.840 0.226 0.000 0.759 810 L CB -0.453 41.759 42.059 0.256 0.000 0.903 810 L HN 0.427 nan 8.230 nan 0.000 0.435 811 L N -1.251 119.944 121.223 -0.046 0.000 2.127 811 L HA -0.218 3.854 4.340 -0.447 0.000 0.211 811 L C 2.377 179.198 176.870 -0.081 0.000 1.089 811 L CA 1.085 55.857 54.840 -0.113 0.000 0.757 811 L CB -0.313 41.603 42.059 -0.238 0.000 0.899 811 L HN 0.394 nan 8.230 nan 0.000 0.434 812 L N -0.914 120.205 121.223 -0.174 0.000 2.191 812 L HA -0.144 3.927 4.340 -0.447 0.000 0.212 812 L C 1.035 177.691 176.870 -0.357 0.000 1.103 812 L CA 1.700 56.351 54.840 -0.314 0.000 0.769 812 L CB -0.315 41.381 42.059 -0.605 0.000 0.908 812 L HN 0.050 nan 8.230 nan 0.000 0.438 813 F N -1.144 118.862 119.950 0.094 0.000 2.837 813 F HA 0.326 4.584 4.527 -0.448 0.000 0.298 813 F C 1.406 177.343 175.800 0.228 0.000 1.161 813 F CA -0.211 57.893 58.000 0.172 0.000 1.353 813 F CB -0.494 38.370 39.000 -0.228 0.000 0.951 813 F HN -0.055 nan 8.300 nan 0.000 0.508 814 S N 0.680 116.520 115.700 0.233 0.000 2.663 814 S HA 0.397 4.599 4.470 -0.447 0.000 0.243 814 S C 0.055 174.672 174.600 0.028 0.000 1.009 814 S CA -0.136 58.117 58.200 0.088 0.000 0.988 814 S CB 0.222 63.398 63.200 -0.039 0.000 0.896 814 S HN 0.341 nan 8.310 nan 0.000 0.502 815 I N 2.122 122.751 120.570 0.098 0.000 2.651 815 I HA 0.498 4.400 4.170 -0.447 0.000 0.287 815 I C -1.815 174.269 176.117 -0.054 0.000 1.244 815 I CA -0.939 60.356 61.300 -0.007 0.000 1.061 815 I CB 1.224 39.231 38.000 0.011 0.000 1.286 815 I HN 0.203 nan 8.210 nan 0.000 0.434 816 I N 4.248 124.713 120.570 -0.175 0.000 3.195 816 I HA 0.726 4.628 4.170 -0.447 0.000 0.313 816 I C -2.889 173.057 176.117 -0.285 0.000 1.237 816 I CA -2.712 58.428 61.300 -0.265 0.000 0.963 816 I CB 1.995 39.753 38.000 -0.404 0.000 1.278 816 I HN 0.206 nan 8.210 nan 0.000 0.460 817 P HA 0.034 nan 4.420 nan 0.000 0.268 817 P C 0.702 177.913 177.300 -0.148 0.000 1.204 817 P CA -0.114 62.861 63.100 -0.208 0.000 0.768 817 P CB 1.140 32.765 31.700 -0.125 0.000 0.842 818 V N 2.984 122.825 119.914 -0.122 0.000 2.720 818 V HA -0.170 3.682 4.120 -0.447 0.000 0.256 818 V C 1.327 177.380 176.094 -0.068 0.000 1.082 818 V CA 2.421 64.671 62.300 -0.082 0.000 1.101 818 V CB -0.845 30.939 31.823 -0.065 0.000 0.693 818 V HN 0.649 nan 8.190 nan 0.000 0.479 819 D N -0.786 119.571 120.400 -0.071 0.000 2.325 819 D HA 0.263 4.635 4.640 -0.447 0.000 0.225 819 D C 0.822 177.082 176.300 -0.067 0.000 1.096 819 D CA 0.818 54.782 54.000 -0.059 0.000 0.844 819 D CB 0.050 40.819 40.800 -0.052 0.000 0.925 819 D HN 0.682 nan 8.370 nan 0.000 0.513 820 G N -0.089 108.661 108.800 -0.083 0.000 2.781 820 G HA2 -0.164 3.527 3.960 -0.447 0.000 0.683 820 G HA3 -0.164 3.527 3.960 -0.447 0.000 0.683 820 G C -0.733 174.104 174.900 -0.103 0.000 1.390 820 G CA -0.279 44.764 45.100 -0.095 0.000 0.850 820 G HN 0.299 nan 8.290 nan 0.000 0.557 821 L N 0.162 121.311 121.223 -0.123 0.000 2.400 821 L HA 0.461 4.532 4.340 -0.447 0.000 0.264 821 L C 2.014 178.803 176.870 -0.135 0.000 1.061 821 L CA -0.907 53.862 54.840 -0.118 0.000 0.799 821 L CB 0.968 42.944 42.059 -0.138 0.000 1.240 821 L HN 0.780 nan 8.230 nan 0.000 0.461 822 K N 0.273 120.567 120.400 -0.176 0.000 2.211 822 K HA -0.116 3.936 4.320 -0.447 0.000 0.204 822 K C 0.421 176.846 176.600 -0.292 0.000 1.047 822 K CA 1.108 57.216 56.287 -0.298 0.000 0.935 822 K CB -0.046 32.105 32.500 -0.582 0.000 0.728 822 K HN 0.359 nan 8.250 nan 0.000 0.452 823 N N 0.505 119.075 118.700 -0.217 0.000 2.726 823 N HA 0.027 4.498 4.740 -0.447 0.000 0.253 823 N C 0.185 175.612 175.510 -0.138 0.000 1.530 823 N CA 0.016 52.904 53.050 -0.269 0.000 0.772 823 N CB 0.801 39.053 38.487 -0.392 0.000 1.220 823 N HN -0.045 nan 8.380 nan 0.000 0.508 824 Q N 1.103 120.848 119.800 -0.092 0.000 2.077 824 Q HA -0.136 3.936 4.340 -0.447 0.000 0.206 824 Q C 1.142 177.202 176.000 0.100 0.000 0.989 824 Q CA 1.551 57.363 55.803 0.015 0.000 0.853 824 Q CB 0.184 28.915 28.738 -0.012 0.000 0.907 824 Q HN 0.528 nan 8.270 nan 0.000 0.418 825 K N -0.527 119.885 120.400 0.019 0.000 2.113 825 K HA -0.156 3.895 4.320 -0.447 0.000 0.208 825 K C 2.041 178.806 176.600 0.274 0.000 1.047 825 K CA 1.218 57.566 56.287 0.102 0.000 0.928 825 K CB -0.202 32.330 32.500 0.053 0.000 0.716 825 K HN 0.130 nan 8.250 nan 0.000 0.446 826 F N -0.069 119.910 119.950 0.049 0.000 2.146 826 F HA -0.129 4.129 4.527 -0.448 0.000 0.298 826 F C 2.173 177.982 175.800 0.016 0.000 1.096 826 F CA 0.432 58.446 58.000 0.023 0.000 1.275 826 F CB -1.160 37.858 39.000 0.029 0.000 1.008 826 F HN -0.024 nan 8.300 nan 0.000 0.480 827 F N 1.556 121.592 119.950 0.143 0.000 2.134 827 F HA -0.211 4.047 4.527 -0.448 0.000 0.299 827 F C 2.050 177.845 175.800 -0.008 0.000 1.097 827 F CA 1.707 59.735 58.000 0.048 0.000 1.264 827 F CB -0.400 38.641 39.000 0.069 0.000 1.001 827 F HN -0.141 nan 8.300 nan 0.000 0.479 828 D N 0.111 120.576 120.400 0.108 0.000 2.144 828 D HA -0.180 4.192 4.640 -0.447 0.000 0.200 828 D C 2.083 178.326 176.300 -0.095 0.000 0.978 828 D CA 1.440 55.442 54.000 0.004 0.000 0.833 828 D CB -0.361 40.495 40.800 0.095 0.000 0.961 828 D HN 0.428 nan 8.370 nan 0.000 0.470 829 E N 0.419 120.585 120.200 -0.057 0.000 2.072 829 E HA -0.103 3.978 4.350 -0.447 0.000 0.190 829 E C 1.906 178.405 176.600 -0.169 0.000 0.982 829 E CA 0.438 56.790 56.400 -0.081 0.000 0.803 829 E CB -0.344 29.336 29.700 -0.035 0.000 0.755 829 E HN 0.108 nan 8.360 nan 0.000 0.453 830 L N 0.938 122.005 121.223 -0.259 0.000 2.056 830 L HA 0.007 4.078 4.340 -0.447 0.000 0.207 830 L C 2.540 179.128 176.870 -0.471 0.000 1.078 830 L CA 1.901 56.525 54.840 -0.361 0.000 0.749 830 L CB -0.594 41.160 42.059 -0.509 0.000 0.901 830 L HN 0.133 nan 8.230 nan 0.000 0.433 831 R N -0.638 119.460 120.500 -0.669 0.000 2.073 831 R HA -0.224 3.847 4.340 -0.447 0.000 0.234 831 R C 2.388 178.594 176.300 -0.156 0.000 1.134 831 R CA 2.094 57.887 56.100 -0.512 0.000 0.952 831 R CB -0.454 29.519 30.300 -0.546 0.000 0.850 831 R HN 0.466 nan 8.270 nan 0.000 0.433 832 M N 0.659 120.175 119.600 -0.139 0.000 2.149 832 M HA -0.203 4.009 4.480 -0.447 0.000 0.261 832 M C 1.162 177.424 176.300 -0.062 0.000 1.064 832 M CA 2.124 57.389 55.300 -0.058 0.000 1.102 832 M CB -0.217 32.346 32.600 -0.061 0.000 1.369 832 M HN 0.293 nan 8.290 nan 0.000 0.408 833 N N -1.310 117.321 118.700 -0.116 0.000 2.270 833 N HA -0.140 4.332 4.740 -0.447 0.000 0.181 833 N C 1.242 176.583 175.510 -0.282 0.000 1.016 833 N CA 1.186 54.113 53.050 -0.204 0.000 0.870 833 N CB -0.095 38.239 38.487 -0.254 0.000 0.979 833 N HN 0.424 nan 8.380 nan 0.000 0.431 834 Y N 0.940 121.130 120.300 -0.184 0.000 2.395 834 Y HA 0.080 4.361 4.550 -0.448 0.000 0.293 834 Y C 1.988 177.900 175.900 0.020 0.000 1.123 834 Y CA 0.473 58.527 58.100 -0.077 0.000 1.227 834 Y CB 0.084 38.589 38.460 0.076 0.000 1.012 834 Y HN 0.043 nan 8.280 nan 0.000 0.552 835 I N -0.242 120.440 120.570 0.186 0.000 2.252 835 I HA -0.274 3.628 4.170 -0.447 0.000 0.245 835 I C 1.952 178.156 176.117 0.145 0.000 1.102 835 I CA 1.089 62.542 61.300 0.254 0.000 1.385 835 I CB -0.182 37.998 38.000 0.300 0.000 1.064 835 I HN 0.065 nan 8.210 nan 0.000 0.414 836 K N 0.619 121.023 120.400 0.006 0.000 2.211 836 K HA -0.119 3.933 4.320 -0.447 0.000 0.203 836 K C 1.848 178.379 176.600 -0.115 0.000 1.050 836 K CA 1.018 57.263 56.287 -0.071 0.000 0.945 836 K CB -0.359 32.069 32.500 -0.120 0.000 0.732 836 K HN 0.333 nan 8.250 nan 0.000 0.451 837 E N 0.807 120.884 120.200 -0.205 0.000 2.072 837 E HA -0.121 3.961 4.350 -0.447 0.000 0.190 837 E C 2.011 178.602 176.600 -0.015 0.000 0.982 837 E CA 0.471 56.696 56.400 -0.291 0.000 0.803 837 E CB -0.284 28.921 29.700 -0.824 0.000 0.755 837 E HN 0.116 nan 8.360 nan 0.000 0.453 838 L N 1.785 123.068 121.223 0.100 0.000 2.083 838 L HA -0.155 3.917 4.340 -0.447 0.000 0.209 838 L C 1.784 178.770 176.870 0.194 0.000 1.083 838 L CA 1.934 56.888 54.840 0.189 0.000 0.752 838 L CB -0.568 41.636 42.059 0.240 0.000 0.899 838 L HN -0.057 nan 8.230 nan 0.000 0.433 839 D N -0.896 119.598 120.400 0.157 0.000 2.144 839 D HA -0.174 4.198 4.640 -0.447 0.000 0.199 839 D C 2.274 178.591 176.300 0.029 0.000 0.984 839 D CA 1.197 55.233 54.000 0.059 0.000 0.834 839 D CB 0.104 40.837 40.800 -0.112 0.000 0.955 839 D HN 0.315 nan 8.370 nan 0.000 0.465 840 R N -0.373 120.135 120.500 0.013 0.000 2.062 840 R HA -0.016 4.055 4.340 -0.447 0.000 0.229 840 R C 2.199 178.527 176.300 0.047 0.000 1.128 840 R CA 0.721 56.825 56.100 0.008 0.000 0.960 840 R CB -0.359 29.927 30.300 -0.022 0.000 0.855 840 R HN 0.210 nan 8.270 nan 0.000 0.432 841 I N 1.012 121.630 120.570 0.080 0.000 2.700 841 I HA -0.185 3.717 4.170 -0.447 0.000 0.261 841 I C 1.669 177.846 176.117 0.099 0.000 1.219 841 I CA 1.266 62.627 61.300 0.102 0.000 1.463 841 I CB 0.081 38.163 38.000 0.136 0.000 1.092 841 I HN 0.151 nan 8.210 nan 0.000 0.452 842 I N -0.833 119.799 120.570 0.103 0.000 2.628 842 I HA -0.037 3.865 4.170 -0.447 0.000 0.255 842 I C 2.454 178.616 176.117 0.075 0.000 1.119 842 I CA 0.848 62.211 61.300 0.106 0.000 1.448 842 I CB -0.457 37.632 38.000 0.148 0.000 1.133 842 I HN 0.147 nan 8.210 nan 0.000 0.438 843 A N 0.327 123.179 122.820 0.053 0.000 1.898 843 A HA -0.107 3.944 4.320 -0.447 0.000 0.216 843 A C 1.490 179.094 177.584 0.032 0.000 1.181 843 A CA 0.479 52.535 52.037 0.031 0.000 0.620 843 A CB -0.915 18.089 19.000 0.007 0.000 0.819 843 A HN 0.465 nan 8.150 nan 0.000 0.442 844 C N -0.161 119.161 119.300 0.036 0.000 2.745 844 C HA 0.393 4.585 4.460 -0.447 0.000 0.402 844 C C 1.514 176.527 174.990 0.039 0.000 1.261 844 C CA -0.001 59.038 59.018 0.036 0.000 1.908 844 C CB -0.740 27.026 27.740 0.044 0.000 2.707 844 C HN 0.817 nan 8.230 nan 0.000 0.672 845 K N 0.985 121.405 120.400 0.034 0.000 2.325 845 K HA 0.340 4.392 4.320 -0.447 0.000 0.258 845 K C 0.758 177.383 176.600 0.042 0.000 1.250 845 K CA 1.748 58.056 56.287 0.034 0.000 1.260 845 K CB -0.904 31.614 32.500 0.031 0.000 0.785 845 K HN 1.289 nan 8.250 nan 0.000 0.501 846 R N 1.229 121.755 120.500 0.043 0.000 3.352 846 R HA 0.051 4.123 4.340 -0.447 0.000 0.036 846 R C 1.356 177.686 176.300 0.049 0.000 0.806 846 R CA 0.889 57.020 56.100 0.051 0.000 2.826 846 R CB -0.551 29.786 30.300 0.062 0.000 1.183 846 R HN 0.521 nan 8.270 nan 0.000 0.505 847 K N 0.103 120.532 120.400 0.049 0.000 2.943 847 K HA 0.425 4.477 4.320 -0.447 0.000 0.332 847 K C 1.157 177.779 176.600 0.037 0.000 1.060 847 K CA 1.119 57.434 56.287 0.047 0.000 1.052 847 K CB -0.233 32.296 32.500 0.048 0.000 1.033 847 K HN 0.783 nan 8.250 nan 0.000 0.440 848 N N -0.324 118.395 118.700 0.032 0.000 2.496 848 N HA 0.016 4.488 4.740 -0.447 0.000 0.317 848 N C -1.929 173.594 175.510 0.021 0.000 0.629 848 N CA 0.040 53.106 53.050 0.026 0.000 0.894 848 N CB -1.355 37.148 38.487 0.026 0.000 2.220 848 N HN 0.526 nan 8.380 nan 0.000 1.447 849 P HA 0.155 nan 4.420 nan 0.000 0.281 849 P C 0.653 177.961 177.300 0.013 0.000 1.274 849 P CA 1.063 64.173 63.100 0.017 0.000 0.794 849 P CB 0.252 31.963 31.700 0.019 0.000 1.201 850 T N -2.007 112.552 114.554 0.009 0.000 2.976 850 T HA -0.006 4.076 4.350 -0.447 0.000 0.257 850 T C 0.971 175.673 174.700 0.003 0.000 1.051 850 T CA 0.827 62.930 62.100 0.004 0.000 1.141 850 T CB -0.421 68.448 68.868 0.001 0.000 0.881 850 T HN 0.419 nan 8.240 nan 0.000 0.461 851 S N 1.258 116.962 115.700 0.007 0.000 2.505 851 S HA 0.313 4.514 4.470 -0.447 0.000 0.280 851 S C 0.834 175.448 174.600 0.023 0.000 1.197 851 S CA -0.828 57.377 58.200 0.008 0.000 1.138 851 S CB -0.632 62.571 63.200 0.005 0.000 1.010 851 S HN 0.615 nan 8.310 nan 0.000 0.480 852 C N 2.980 122.296 119.300 0.027 0.000 2.313 852 C HA 0.348 4.540 4.460 -0.447 0.000 0.369 852 C C 1.778 176.824 174.990 0.092 0.000 1.303 852 C CA -0.603 58.448 59.018 0.056 0.000 1.666 852 C CB -2.300 25.471 27.740 0.052 0.000 1.793 852 C HN 0.689 nan 8.230 nan 0.000 0.590 853 S N 0.932 116.682 115.700 0.083 0.000 2.481 853 S HA -0.103 4.098 4.470 -0.447 0.000 0.231 853 S C 2.282 177.008 174.600 0.210 0.000 0.996 853 S CA 0.700 58.984 58.200 0.140 0.000 0.942 853 S CB -0.407 62.842 63.200 0.082 0.000 0.768 853 S HN 0.831 nan 8.310 nan 0.000 0.520 854 R N 1.859 122.446 120.500 0.145 0.000 2.062 854 R HA 0.077 4.149 4.340 -0.447 0.000 0.229 854 R C 2.150 178.574 176.300 0.207 0.000 1.128 854 R CA 1.012 57.205 56.100 0.155 0.000 0.960 854 R CB -0.387 29.963 30.300 0.084 0.000 0.855 854 R HN 0.149 nan 8.270 nan 0.000 0.432 855 R N 0.100 120.703 120.500 0.173 0.000 2.092 855 R HA -0.098 3.974 4.340 -0.447 0.000 0.231 855 R C 2.119 178.518 176.300 0.165 0.000 1.119 855 R CA 1.165 57.356 56.100 0.152 0.000 0.970 855 R CB -0.944 29.436 30.300 0.133 0.000 0.864 855 R HN 0.247 nan 8.270 nan 0.000 0.440 856 F N 0.270 120.260 119.950 0.068 0.000 2.146 856 F HA -0.235 4.025 4.527 -0.445 0.000 0.298 856 F C 2.131 177.950 175.800 0.031 0.000 1.096 856 F CA 1.363 59.377 58.000 0.024 0.000 1.275 856 F CB -0.606 38.402 39.000 0.014 0.000 1.008 856 F HN 0.069 nan 8.300 nan 0.000 0.480 857 Y N 1.757 122.115 120.300 0.096 0.000 2.128 857 Y HA -0.320 3.957 4.550 -0.455 0.000 0.284 857 Y C 2.601 178.466 175.900 -0.059 0.000 1.154 857 Y CA 2.439 60.572 58.100 0.055 0.000 1.149 857 Y CB -0.817 37.711 38.460 0.114 0.000 0.976 857 Y HN 0.396 nan 8.280 nan 0.000 0.505 858 Q N -0.528 119.241 119.800 -0.051 0.000 2.172 858 Q HA -0.107 3.965 4.340 -0.447 0.000 0.200 858 Q C 2.108 177.991 176.000 -0.196 0.000 0.964 858 Q CA 1.646 57.355 55.803 -0.156 0.000 0.855 858 Q CB -0.539 28.210 28.738 0.018 0.000 0.918 858 Q HN 0.517 nan 8.270 nan 0.000 0.444 859 L N 1.707 122.811 121.223 -0.198 0.000 2.072 859 L HA -0.115 3.956 4.340 -0.447 0.000 0.205 859 L C 2.773 179.450 176.870 -0.321 0.000 1.079 859 L CA 1.763 56.482 54.840 -0.202 0.000 0.752 859 L CB -0.860 41.092 42.059 -0.180 0.000 0.906 859 L HN 0.453 nan 8.230 nan 0.000 0.436 860 T N -3.344 110.872 114.554 -0.563 0.000 2.867 860 T HA -0.149 3.933 4.350 -0.447 0.000 0.268 860 T C 1.965 176.567 174.700 -0.163 0.000 1.057 860 T CA 0.611 62.338 62.100 -0.621 0.000 1.136 860 T CB -0.115 68.080 68.868 -1.122 0.000 0.874 860 T HN 0.045 nan 8.240 nan 0.000 0.466 861 K N 0.748 120.985 120.400 -0.271 0.000 2.057 861 K HA 0.124 4.176 4.320 -0.447 0.000 0.206 861 K C 2.233 178.766 176.600 -0.111 0.000 1.050 861 K CA 0.763 56.882 56.287 -0.280 0.000 0.935 861 K CB -0.772 31.409 32.500 -0.532 0.000 0.715 861 K HN 0.363 nan 8.250 nan 0.000 0.439 862 L N 1.249 122.403 121.223 -0.114 0.000 2.083 862 L HA -0.100 3.971 4.340 -0.447 0.000 0.209 862 L C 2.054 178.918 176.870 -0.011 0.000 1.083 862 L CA 1.388 56.196 54.840 -0.053 0.000 0.752 862 L CB -0.390 41.632 42.059 -0.061 0.000 0.899 862 L HN 0.076 nan 8.230 nan 0.000 0.433 863 L N -0.816 120.385 121.223 -0.036 0.000 2.093 863 L HA -0.194 3.877 4.340 -0.447 0.000 0.208 863 L C 2.114 178.992 176.870 0.012 0.000 1.085 863 L CA 1.304 56.102 54.840 -0.070 0.000 0.755 863 L CB -0.661 41.372 42.059 -0.044 0.000 0.904 863 L HN 0.263 nan 8.230 nan 0.000 0.435 864 D N -0.448 120.026 120.400 0.123 0.000 2.144 864 D HA -0.171 4.201 4.640 -0.447 0.000 0.199 864 D C 2.317 178.745 176.300 0.213 0.000 0.984 864 D CA 1.520 55.666 54.000 0.242 0.000 0.834 864 D CB -0.031 40.996 40.800 0.378 0.000 0.955 864 D HN 0.283 nan 8.370 nan 0.000 0.465 865 S N -0.546 115.224 115.700 0.117 0.000 2.507 865 S HA -0.078 4.124 4.470 -0.447 0.000 0.235 865 S C 1.963 176.614 174.600 0.086 0.000 0.988 865 S CA 0.437 58.696 58.200 0.099 0.000 0.944 865 S CB -0.286 62.955 63.200 0.068 0.000 0.762 865 S HN 0.086 nan 8.310 nan 0.000 0.526 866 V N 1.500 121.451 119.914 0.061 0.000 2.488 866 V HA -0.098 3.754 4.120 -0.447 0.000 0.246 866 V C 2.926 179.035 176.094 0.025 0.000 1.046 866 V CA 1.431 63.756 62.300 0.042 0.000 1.053 866 V CB -0.746 31.076 31.823 -0.003 0.000 0.679 866 V HN 0.414 nan 8.190 nan 0.000 0.458 867 Q N -0.190 119.626 119.800 0.027 0.000 2.077 867 Q HA -0.189 3.883 4.340 -0.447 0.000 0.206 867 Q C 0.342 176.401 176.000 0.098 0.000 0.989 867 Q CA 2.226 58.047 55.803 0.030 0.000 0.853 867 Q CB -2.068 26.633 28.738 -0.063 0.000 0.907 867 Q HN 0.498 nan 8.270 nan 0.000 0.418 868 P HA -0.070 nan 4.420 nan 0.000 0.218 868 P C 1.365 178.699 177.300 0.057 0.000 1.149 868 P CA 0.971 64.137 63.100 0.110 0.000 0.817 868 P CB -0.097 31.663 31.700 0.099 0.000 0.785 869 I N -0.699 119.891 120.570 0.034 0.000 2.202 869 I HA -0.207 3.695 4.170 -0.447 0.000 0.242 869 I C 2.336 178.423 176.117 -0.050 0.000 1.091 869 I CA 1.324 62.623 61.300 -0.001 0.000 1.368 869 I CB -0.880 37.119 38.000 -0.001 0.000 1.058 869 I HN -0.105 nan 8.210 nan 0.000 0.410 870 A N 1.019 123.789 122.820 -0.084 0.000 1.908 870 A HA -0.279 3.773 4.320 -0.447 0.000 0.218 870 A C 2.343 179.750 177.584 -0.296 0.000 1.181 870 A CA 2.158 54.047 52.037 -0.248 0.000 0.627 870 A CB -0.612 18.261 19.000 -0.212 0.000 0.818 870 A HN 0.348 nan 8.150 nan 0.000 0.445 871 R N 0.058 120.548 120.500 -0.017 0.000 2.081 871 R HA -0.124 3.948 4.340 -0.447 0.000 0.235 871 R C 1.805 178.178 176.300 0.121 0.000 1.131 871 R CA 1.897 58.084 56.100 0.144 0.000 0.960 871 R CB -0.336 30.050 30.300 0.143 0.000 0.856 871 R HN 0.482 nan 8.270 nan 0.000 0.436 872 E N 0.443 120.685 120.200 0.070 0.000 2.106 872 E HA -0.139 3.943 4.350 -0.447 0.000 0.192 872 E C 2.058 178.736 176.600 0.130 0.000 0.984 872 E CA 1.078 57.536 56.400 0.098 0.000 0.806 872 E CB -0.181 29.556 29.700 0.062 0.000 0.750 872 E HN 0.420 nan 8.360 nan 0.000 0.458 873 L N -0.212 121.035 121.223 0.040 0.000 2.109 873 L HA -0.139 3.933 4.340 -0.447 0.000 0.207 873 L C 2.360 179.343 176.870 0.188 0.000 1.086 873 L CA 0.996 55.870 54.840 0.057 0.000 0.760 873 L CB -0.409 41.587 42.059 -0.106 0.000 0.910 873 L HN 0.217 nan 8.230 nan 0.000 0.437 874 H N -1.324 117.843 119.070 0.161 0.000 2.321 874 H HA -0.224 4.064 4.556 -0.446 0.000 0.300 874 H C 2.337 177.801 175.328 0.226 0.000 1.087 874 H CA 1.245 57.403 56.048 0.184 0.000 1.319 874 H CB 0.248 30.085 29.762 0.126 0.000 1.379 874 H HN 0.184 nan 8.280 nan 0.000 0.501 875 Q N 0.520 120.521 119.800 0.334 0.000 2.050 875 Q HA -0.165 3.906 4.340 -0.447 0.000 0.202 875 Q C 2.026 178.227 176.000 0.334 0.000 0.980 875 Q CA 1.611 57.580 55.803 0.278 0.000 0.840 875 Q CB -0.462 28.400 28.738 0.207 0.000 0.898 875 Q HN 0.486 nan 8.270 nan 0.000 0.424 876 F N 0.112 120.183 119.950 0.201 0.000 2.171 876 F HA -0.061 4.199 4.527 -0.445 0.000 0.300 876 F C 1.869 177.811 175.800 0.237 0.000 1.090 876 F CA 1.462 59.578 58.000 0.194 0.000 1.293 876 F CB -0.531 38.559 39.000 0.151 0.000 1.013 876 F HN 0.148 nan 8.300 nan 0.000 0.486 877 A N 0.130 123.202 122.820 0.421 0.000 1.902 877 A HA -0.193 3.859 4.320 -0.447 0.000 0.217 877 A C 2.135 179.861 177.584 0.237 0.000 1.181 877 A CA 1.576 53.840 52.037 0.379 0.000 0.623 877 A CB -1.599 17.673 19.000 0.453 0.000 0.818 877 A HN 0.539 nan 8.150 nan 0.000 0.443 878 F N 1.352 121.368 119.950 0.110 0.000 2.069 878 F HA -0.211 4.047 4.527 -0.448 0.000 0.298 878 F C 1.878 177.654 175.800 -0.039 0.000 1.113 878 F CA 2.265 60.283 58.000 0.031 0.000 1.214 878 F CB -0.277 38.756 39.000 0.056 0.000 0.978 878 F HN 0.238 nan 8.300 nan 0.000 0.474 879 D N 0.442 120.874 120.400 0.055 0.000 2.123 879 D HA -0.191 4.180 4.640 -0.447 0.000 0.196 879 D C 2.244 178.415 176.300 -0.216 0.000 0.992 879 D CA 1.446 55.384 54.000 -0.104 0.000 0.833 879 D CB -0.641 40.146 40.800 -0.023 0.000 0.954 879 D HN 0.310 nan 8.370 nan 0.000 0.455 880 L N 0.667 121.749 121.223 -0.236 0.000 2.056 880 L HA -0.085 3.987 4.340 -0.447 0.000 0.207 880 L C 2.143 178.928 176.870 -0.142 0.000 1.078 880 L CA 1.187 55.953 54.840 -0.124 0.000 0.749 880 L CB -0.807 41.223 42.059 -0.049 0.000 0.901 880 L HN 0.004 nan 8.230 nan 0.000 0.433 881 L N -0.606 120.361 121.223 -0.427 0.000 2.042 881 L HA -0.196 3.876 4.340 -0.447 0.000 0.210 881 L C 2.333 178.891 176.870 -0.520 0.000 1.076 881 L CA 1.738 56.011 54.840 -0.946 0.000 0.749 881 L CB -0.672 40.825 42.059 -0.937 0.000 0.893 881 L HN 0.229 nan 8.230 nan 0.000 0.432 882 I N 0.550 120.864 120.570 -0.427 0.000 2.286 882 I HA -0.256 3.646 4.170 -0.447 0.000 0.248 882 I C 2.070 178.177 176.117 -0.016 0.000 1.115 882 I CA 1.787 62.932 61.300 -0.260 0.000 1.392 882 I CB -1.269 36.494 38.000 -0.394 0.000 1.065 882 I HN 0.556 nan 8.210 nan 0.000 0.418 883 K N 0.491 120.865 120.400 -0.043 0.000 2.440 883 K HA 0.168 4.220 4.320 -0.447 0.000 0.206 883 K C 1.569 178.220 176.600 0.085 0.000 1.025 883 K CA 0.415 56.740 56.287 0.063 0.000 1.135 883 K CB 0.052 32.556 32.500 0.007 0.000 0.856 883 K HN 0.145 nan 8.250 nan 0.000 0.502 884 S N 1.207 116.895 115.700 -0.020 0.000 2.383 884 S HA -0.234 3.968 4.470 -0.447 0.000 0.229 884 S C 1.440 176.025 174.600 -0.025 0.000 1.030 884 S CA 1.316 59.521 58.200 0.008 0.000 1.002 884 S CB -0.773 62.412 63.200 -0.024 0.000 0.829 884 S HN 0.566 nan 8.310 nan 0.000 0.467 885 H N 0.685 119.774 119.070 0.031 0.000 2.357 885 H HA -0.068 4.220 4.556 -0.447 0.000 0.296 885 H C 2.260 177.610 175.328 0.036 0.000 1.108 885 H CA 1.927 57.990 56.048 0.025 0.000 1.273 885 H CB -0.348 29.410 29.762 -0.007 0.000 1.367 885 H HN 0.332 nan 8.280 nan 0.000 0.498 886 M N 0.964 120.661 119.600 0.161 0.000 2.257 886 M HA -0.030 4.182 4.480 -0.447 0.000 0.260 886 M C 2.225 178.588 176.300 0.105 0.000 1.102 886 M CA 1.179 56.542 55.300 0.106 0.000 1.169 886 M CB -0.511 32.135 32.600 0.077 0.000 1.323 886 M HN 0.264 nan 8.290 nan 0.000 0.447 887 V N -0.643 119.350 119.914 0.132 0.000 3.140 887 V HA -0.060 3.792 4.120 -0.447 0.000 0.269 887 V C 0.697 176.906 176.094 0.192 0.000 1.149 887 V CA 1.004 63.425 62.300 0.201 0.000 1.162 887 V CB -1.768 30.272 31.823 0.360 0.000 0.756 887 V HN 0.631 nan 8.190 nan 0.000 0.523 888 S N -1.375 114.400 115.700 0.124 0.000 3.886 888 S HA -0.103 4.098 4.470 -0.447 0.000 0.398 888 S C -0.208 174.423 174.600 0.051 0.000 0.931 888 S CA 0.528 58.777 58.200 0.081 0.000 1.217 888 S CB -1.996 61.249 63.200 0.075 0.000 0.874 888 S HN 0.852 nan 8.310 nan 0.000 0.521 889 V N 1.855 121.803 119.914 0.056 0.000 2.483 889 V HA 0.338 4.190 4.120 -0.447 0.000 0.297 889 V C 0.011 176.111 176.094 0.010 0.000 1.027 889 V CA -0.956 61.333 62.300 -0.019 0.000 0.855 889 V CB 1.917 33.710 31.823 -0.050 0.000 0.995 889 V HN 0.432 nan 8.190 nan 0.000 0.424 890 D N 3.798 124.157 120.400 -0.069 0.000 2.350 890 D HA 0.349 4.721 4.640 -0.447 0.000 0.249 890 D C -0.758 175.463 176.300 -0.132 0.000 1.119 890 D CA 0.412 54.396 54.000 -0.026 0.000 0.886 890 D CB 1.337 42.114 40.800 -0.039 0.000 1.195 890 D HN 0.266 nan 8.370 nan 0.000 0.437 891 F N 1.897 121.820 119.950 -0.045 0.000 2.427 891 F HA 0.291 4.549 4.527 -0.448 0.000 0.348 891 F C -1.800 173.991 175.800 -0.016 0.000 1.125 891 F CA -1.972 56.014 58.000 -0.023 0.000 0.989 891 F CB 1.564 40.544 39.000 -0.033 0.000 1.165 891 F HN -0.008 nan 8.300 nan 0.000 0.442 892 P HA 0.016 nan 4.420 nan 0.000 0.269 892 P C 0.967 178.310 177.300 0.072 0.000 1.215 892 P CA -0.027 63.108 63.100 0.058 0.000 0.780 892 P CB 0.764 32.479 31.700 0.026 0.000 0.898 893 E N 1.901 122.124 120.200 0.038 0.000 2.086 893 E HA -0.283 3.798 4.350 -0.447 0.000 0.205 893 E C 1.373 177.973 176.600 0.000 0.000 1.027 893 E CA 1.811 58.223 56.400 0.021 0.000 0.830 893 E CB -0.228 29.476 29.700 0.007 0.000 0.751 893 E HN 0.393 nan 8.360 nan 0.000 0.456 894 M N -0.192 119.391 119.600 -0.029 0.000 2.132 894 M HA -0.129 4.083 4.480 -0.447 0.000 0.263 894 M C 2.582 178.812 176.300 -0.117 0.000 1.065 894 M CA 1.456 56.708 55.300 -0.081 0.000 1.122 894 M CB -0.177 32.354 32.600 -0.115 0.000 1.365 894 M HN 0.303 nan 8.290 nan 0.000 0.411 895 M N -0.014 119.534 119.600 -0.087 0.000 2.132 895 M HA -0.141 4.071 4.480 -0.447 0.000 0.263 895 M C 2.164 178.522 176.300 0.097 0.000 1.065 895 M CA 1.823 57.087 55.300 -0.061 0.000 1.122 895 M CB -0.120 32.541 32.600 0.101 0.000 1.365 895 M HN 0.289 nan 8.290 nan 0.000 0.411 896 A N -0.243 122.653 122.820 0.128 0.000 1.969 896 A HA -0.204 3.848 4.320 -0.447 0.000 0.218 896 A C 1.978 179.577 177.584 0.025 0.000 1.169 896 A CA 1.850 53.940 52.037 0.088 0.000 0.635 896 A CB -0.765 18.279 19.000 0.073 0.000 0.810 896 A HN 0.697 nan 8.150 nan 0.000 0.445 897 E N -0.211 119.996 120.200 0.011 0.000 2.076 897 E HA -0.094 3.988 4.350 -0.447 0.000 0.190 897 E C 1.880 178.487 176.600 0.012 0.000 0.979 897 E CA 0.816 57.216 56.400 0.001 0.000 0.807 897 E CB -0.144 29.544 29.700 -0.019 0.000 0.761 897 E HN 0.654 nan 8.360 nan 0.000 0.454 898 I N 1.058 121.625 120.570 -0.005 0.000 2.226 898 I HA -0.276 3.626 4.170 -0.447 0.000 0.245 898 I C 2.353 178.547 176.117 0.127 0.000 1.100 898 I CA 0.935 62.249 61.300 0.024 0.000 1.374 898 I CB -0.127 37.840 38.000 -0.056 0.000 1.057 898 I HN 0.187 nan 8.210 nan 0.000 0.413 899 I N 0.352 121.022 120.570 0.166 0.000 2.394 899 I HA -0.242 3.660 4.170 -0.447 0.000 0.251 899 I C 2.403 178.640 176.117 0.200 0.000 1.136 899 I CA 1.598 63.033 61.300 0.225 0.000 1.425 899 I CB -0.271 37.859 38.000 0.217 0.000 1.079 899 I HN 0.300 nan 8.210 nan 0.000 0.425 900 S N -1.140 114.631 115.700 0.119 0.000 2.517 900 S HA 0.128 4.330 4.470 -0.447 0.000 0.214 900 S C 1.504 176.172 174.600 0.114 0.000 0.991 900 S CA -0.057 58.215 58.200 0.121 0.000 0.906 900 S CB 0.291 63.514 63.200 0.038 0.000 0.789 900 S HN 0.192 nan 8.310 nan 0.000 0.513 901 V N 0.526 120.495 119.914 0.091 0.000 2.854 901 V HA 0.175 4.027 4.120 -0.447 0.000 0.236 901 V C 2.433 178.583 176.094 0.094 0.000 1.157 901 V CA 0.725 63.069 62.300 0.074 0.000 1.187 901 V CB -0.320 31.528 31.823 0.042 0.000 0.949 901 V HN 0.249 nan 8.190 nan 0.000 0.488 902 Q N 0.100 119.965 119.800 0.108 0.000 2.089 902 Q HA -0.007 4.065 4.340 -0.447 0.000 0.195 902 Q C 2.181 178.274 176.000 0.154 0.000 0.963 902 Q CA 1.512 57.423 55.803 0.180 0.000 0.834 902 Q CB -0.485 28.338 28.738 0.142 0.000 0.906 902 Q HN 0.411 nan 8.270 nan 0.000 0.452 903 V N 1.605 121.581 119.914 0.104 0.000 2.282 903 V HA -0.233 3.619 4.120 -0.447 0.000 0.249 903 V C -0.961 175.084 176.094 -0.081 0.000 1.057 903 V CA 2.228 64.518 62.300 -0.016 0.000 1.032 903 V CB -1.495 30.401 31.823 0.122 0.000 0.645 903 V HN 0.283 nan 8.190 nan 0.000 0.447 904 P HA -0.176 nan 4.420 nan 0.000 0.216 904 P C 1.576 178.803 177.300 -0.122 0.000 1.150 904 P CA 1.465 64.475 63.100 -0.149 0.000 0.843 904 P CB -0.084 31.599 31.700 -0.028 0.000 0.787 905 K N -0.920 119.447 120.400 -0.056 0.000 2.147 905 K HA -0.093 3.958 4.320 -0.447 0.000 0.205 905 K C 1.992 178.509 176.600 -0.139 0.000 1.049 905 K CA 1.138 57.382 56.287 -0.071 0.000 0.936 905 K CB -0.464 32.029 32.500 -0.011 0.000 0.722 905 K HN 0.220 nan 8.250 nan 0.000 0.446 906 I N 0.743 121.213 120.570 -0.167 0.000 2.333 906 I HA -0.209 3.693 4.170 -0.447 0.000 0.246 906 I C 1.998 178.036 176.117 -0.132 0.000 1.106 906 I CA 0.895 62.084 61.300 -0.185 0.000 1.411 906 I CB -0.118 37.731 38.000 -0.251 0.000 1.082 906 I HN 0.087 nan 8.210 nan 0.000 0.420 907 L N 0.419 121.549 121.223 -0.154 0.000 2.201 907 L HA -0.132 3.940 4.340 -0.447 0.000 0.212 907 L C 2.517 179.310 176.870 -0.129 0.000 1.105 907 L CA 1.388 56.139 54.840 -0.147 0.000 0.775 907 L CB -0.573 41.329 42.059 -0.261 0.000 0.913 907 L HN 0.332 nan 8.230 nan 0.000 0.440 908 S N -1.025 114.598 115.700 -0.129 0.000 2.558 908 S HA 0.184 4.386 4.470 -0.447 0.000 0.217 908 S C 1.502 176.059 174.600 -0.072 0.000 0.975 908 S CA 0.369 58.512 58.200 -0.095 0.000 0.912 908 S CB 0.552 63.699 63.200 -0.088 0.000 0.776 908 S HN 0.524 nan 8.310 nan 0.000 0.526 909 G N 1.455 110.209 108.800 -0.077 0.000 2.157 909 G HA2 -0.251 3.440 3.960 -0.447 0.000 0.239 909 G HA3 -0.251 3.440 3.960 -0.447 0.000 0.239 909 G C 0.759 175.612 174.900 -0.078 0.000 0.982 909 G CA 0.352 45.413 45.100 -0.064 0.000 0.650 909 G HN 0.504 nan 8.290 nan 0.000 0.527 910 K N -0.652 119.690 120.400 -0.097 0.000 2.167 910 K HA 0.299 4.351 4.320 -0.447 0.000 0.203 910 K C 1.153 177.656 176.600 -0.160 0.000 1.052 910 K CA 1.332 57.556 56.287 -0.105 0.000 0.956 910 K CB 0.458 32.905 32.500 -0.090 0.000 0.735 910 K HN 0.647 nan 8.250 nan 0.000 0.451 911 V N 1.284 121.062 119.914 -0.226 0.000 2.604 911 V HA 0.377 4.229 4.120 -0.447 0.000 0.305 911 V C -1.539 174.413 176.094 -0.236 0.000 1.043 911 V CA -0.707 61.387 62.300 -0.343 0.000 0.888 911 V CB 1.524 32.908 31.823 -0.732 0.000 0.995 911 V HN 0.044 nan 8.190 nan 0.000 0.429 912 K N 5.599 125.886 120.400 -0.188 0.000 2.477 912 K HA 0.600 4.652 4.320 -0.447 0.000 0.255 912 K C -2.914 173.623 176.600 -0.104 0.000 0.952 912 K CA -1.910 54.317 56.287 -0.100 0.000 0.826 912 K CB 2.583 35.060 32.500 -0.038 0.000 1.331 912 K HN 0.419 nan 8.250 nan 0.000 0.437 913 P HA 0.168 nan 4.420 nan 0.000 0.272 913 P C -0.697 176.448 177.300 -0.259 0.000 1.223 913 P CA -0.114 62.837 63.100 -0.248 0.000 0.784 913 P CB 0.499 31.920 31.700 -0.465 0.000 0.923 914 I N 2.707 123.109 120.570 -0.281 0.000 2.321 914 I HA 0.259 4.160 4.170 -0.447 0.000 0.291 914 I C -0.323 175.595 176.117 -0.332 0.000 0.998 914 I CA -0.466 60.717 61.300 -0.195 0.000 1.227 914 I CB 0.383 38.310 38.000 -0.120 0.000 1.368 914 I HN 0.300 nan 8.210 nan 0.000 0.466 915 Y N 5.092 125.335 120.300 -0.094 0.000 2.360 915 Y HA 0.286 4.566 4.550 -0.449 0.000 0.337 915 Y C 0.580 176.418 175.900 -0.102 0.000 1.039 915 Y CA -0.469 57.600 58.100 -0.053 0.000 1.109 915 Y CB 1.343 39.822 38.460 0.031 0.000 1.201 915 Y HN 0.429 nan 8.280 nan 0.000 0.458 916 F N 0.172 120.200 119.950 0.131 0.000 2.113 916 F HA -0.095 4.164 4.527 -0.446 0.000 0.297 916 F C 0.783 176.465 175.800 -0.198 0.000 1.103 916 F CA 1.166 59.119 58.000 -0.079 0.000 1.248 916 F CB -0.206 38.665 39.000 -0.215 0.000 0.999 916 F HN 0.505 nan 8.300 nan 0.000 0.475 917 H N -1.676 117.577 119.070 0.306 0.000 2.479 917 H HA 0.585 4.876 4.556 -0.441 0.000 0.335 917 H C 0.677 176.066 175.328 0.102 0.000 1.142 917 H CA -0.108 56.048 56.048 0.181 0.000 1.234 917 H CB 0.497 30.333 29.762 0.123 0.000 1.503 917 H HN 0.077 nan 8.280 nan 0.000 0.510 918 T N 0.000 114.657 114.554 0.172 0.000 3.816 918 T HA 0.000 4.082 4.350 -0.447 0.000 0.228 918 T CA 0.000 62.136 62.100 0.061 0.000 1.349 918 T CB 0.000 68.904 68.868 0.059 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658