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 2ax7_1_A DATA FIRST_RESID 672 DATA SEQUENCE IFLNVLEAIE PGVVCAGHDN NQPDSFAALL SSLNELGERQ LVHVVKWAKA DATA SEQUENCE LPGFRNLHVD DQMAVIQYSW MGLMVFAMGW RSFTNVNSRM LYFAPDLVFN DATA SEQUENCE EYRMHKSRMY SQCVRMRHLS QEFGWLQITP QEFLCMKALL LFSIIPVDGL DATA SEQUENCE KNQKFFDELR MNYIKELDRI IAXXXXXXXX CSRRFYQLTK LLDSVQPIAR DATA SEQUENCE ELHQFAFDLL 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 61.340 61.300 0.066 0.000 1.566 672 I CB 0.000 38.036 38.000 0.061 0.000 1.214 673 F N 3.080 123.013 119.950 -0.029 0.000 2.095 673 F HA -0.143 4.193 4.527 -0.318 0.000 0.298 673 F C 2.096 177.891 175.800 -0.008 0.000 1.104 673 F CA 2.171 60.146 58.000 -0.042 0.000 1.232 673 F CB -0.141 38.811 39.000 -0.081 0.000 0.987 673 F HN -0.070 nan 8.300 nan 0.000 0.475 674 L N -0.086 121.129 121.223 -0.013 0.000 2.141 674 L HA -0.219 3.931 4.340 -0.317 0.000 0.209 674 L C 2.171 178.988 176.870 -0.089 0.000 1.094 674 L CA 0.925 55.709 54.840 -0.093 0.000 0.763 674 L CB -0.810 41.275 42.059 0.044 0.000 0.908 674 L HN 0.148 nan 8.230 nan 0.000 0.437 675 N N -0.183 118.493 118.700 -0.040 0.000 2.104 675 N HA -0.159 4.391 4.740 -0.317 0.000 0.190 675 N C 1.848 177.326 175.510 -0.052 0.000 1.024 675 N CA 1.261 54.296 53.050 -0.026 0.000 0.853 675 N CB -0.444 38.041 38.487 -0.003 0.000 1.008 675 N HN 0.091 nan 8.380 nan 0.000 0.424 676 V N 1.465 121.321 119.914 -0.097 0.000 2.307 676 V HA -0.146 3.784 4.120 -0.317 0.000 0.245 676 V C 2.397 178.417 176.094 -0.123 0.000 1.045 676 V CA 1.121 63.357 62.300 -0.107 0.000 1.024 676 V CB -0.559 31.186 31.823 -0.130 0.000 0.651 676 V HN 0.250 nan 8.190 nan 0.000 0.449 677 L N -0.092 120.996 121.223 -0.225 0.000 2.042 677 L HA -0.235 3.915 4.340 -0.317 0.000 0.210 677 L C 2.631 179.496 176.870 -0.008 0.000 1.076 677 L CA 1.958 56.717 54.840 -0.136 0.000 0.749 677 L CB -0.762 41.155 42.059 -0.237 0.000 0.893 677 L HN 0.443 nan 8.230 nan 0.000 0.432 678 E N 0.263 120.448 120.200 -0.025 0.000 2.072 678 E HA -0.186 3.974 4.350 -0.317 0.000 0.191 678 E C 2.299 178.918 176.600 0.032 0.000 0.985 678 E CA 1.128 57.538 56.400 0.017 0.000 0.801 678 E CB -0.212 29.495 29.700 0.011 0.000 0.750 678 E HN 0.497 nan 8.360 nan 0.000 0.452 679 A N 1.837 124.667 122.820 0.017 0.000 1.933 679 A HA -0.135 3.994 4.320 -0.317 0.000 0.218 679 A C 2.273 179.888 177.584 0.052 0.000 1.175 679 A CA 1.287 53.340 52.037 0.026 0.000 0.628 679 A CB -0.743 18.262 19.000 0.009 0.000 0.814 679 A HN 0.413 nan 8.150 nan 0.000 0.444 680 I N -2.914 117.701 120.570 0.075 0.000 3.793 680 I HA 0.205 4.184 4.170 -0.317 0.000 0.315 680 I C 0.517 176.785 176.117 0.252 0.000 1.275 680 I CA -0.058 61.326 61.300 0.140 0.000 1.214 680 I CB -0.227 37.836 38.000 0.105 0.000 1.018 680 I HN 0.067 nan 8.210 nan 0.000 0.439 681 E N 4.031 124.342 120.200 0.185 0.000 2.493 681 E HA 0.174 4.334 4.350 -0.317 0.000 0.255 681 E C -2.073 174.562 176.600 0.057 0.000 0.999 681 E CA -1.610 54.861 56.400 0.119 0.000 0.934 681 E CB 0.125 29.870 29.700 0.076 0.000 0.940 681 E HN 0.249 nan 8.360 nan 0.000 0.473 682 P HA 0.091 nan 4.420 nan 0.000 0.266 682 P C -0.021 177.234 177.300 -0.076 0.000 1.193 682 P CA 0.143 63.213 63.100 -0.049 0.000 0.770 682 P CB 0.859 32.489 31.700 -0.116 0.000 0.836 683 G N 0.763 109.496 108.800 -0.111 0.000 2.509 683 G HA2 0.343 4.113 3.960 -0.317 0.000 0.269 683 G HA3 0.343 4.113 3.960 -0.317 0.000 0.269 683 G C -0.572 174.261 174.900 -0.113 0.000 1.416 683 G CA -0.619 44.432 45.100 -0.081 0.000 1.052 683 G HN 0.401 nan 8.290 nan 0.000 0.542 684 V N -0.204 119.672 119.914 -0.064 0.000 2.585 684 V HA 0.258 4.188 4.120 -0.317 0.000 0.296 684 V C 0.049 176.101 176.094 -0.070 0.000 1.035 684 V CA -0.020 62.258 62.300 -0.036 0.000 1.084 684 V CB 1.012 32.840 31.823 0.007 0.000 0.953 684 V HN 0.334 nan 8.190 nan 0.000 0.483 685 V N 4.870 124.754 119.914 -0.049 0.000 2.444 685 V HA 0.345 4.275 4.120 -0.317 0.000 0.294 685 V C -0.010 176.092 176.094 0.014 0.000 1.022 685 V CA -0.542 61.740 62.300 -0.029 0.000 0.850 685 V CB 1.580 33.385 31.823 -0.029 0.000 0.992 685 V HN 1.002 nan 8.190 nan 0.000 0.426 686 C N 3.000 122.316 119.300 0.025 0.000 2.351 686 C HA 0.668 4.938 4.460 -0.317 0.000 0.359 686 C C 1.723 176.735 174.990 0.035 0.000 1.193 686 C CA 0.219 59.249 59.018 0.021 0.000 2.270 686 C CB 1.401 29.154 27.740 0.021 0.000 2.369 686 C HN 1.015 nan 8.230 nan 0.000 0.553 687 A N 0.821 123.659 122.820 0.030 0.000 2.044 687 A HA 0.448 4.578 4.320 -0.317 0.000 0.213 687 A C 1.697 179.313 177.584 0.054 0.000 1.169 687 A CA 1.099 53.160 52.037 0.039 0.000 0.724 687 A CB -0.766 18.246 19.000 0.021 0.000 0.840 687 A HN 2.130 nan 8.150 nan 0.000 0.463 688 G N -1.105 107.729 108.800 0.057 0.000 2.137 688 G HA2 -0.276 3.494 3.960 -0.317 0.000 0.237 688 G HA3 -0.276 3.494 3.960 -0.317 0.000 0.237 688 G C 0.069 175.003 174.900 0.058 0.000 1.002 688 G CA 0.479 45.607 45.100 0.045 0.000 0.702 688 G HN 0.997 nan 8.290 nan 0.000 0.515 689 H N 0.802 119.864 119.070 -0.015 0.000 2.732 689 H HA 0.480 4.846 4.556 -0.316 0.000 0.351 689 H C -0.007 175.314 175.328 -0.012 0.000 1.090 689 H CA 0.262 56.300 56.048 -0.017 0.000 1.431 689 H CB 1.076 30.831 29.762 -0.012 0.000 1.447 689 H HN 0.095 nan 8.280 nan 0.000 0.582 690 D N 3.100 123.075 120.400 -0.708 0.000 2.411 690 D HA 0.031 4.480 4.640 -0.317 0.000 0.225 690 D C 0.004 176.003 176.300 -0.502 0.000 1.156 690 D CA -0.122 53.610 54.000 -0.447 0.000 0.874 690 D CB 0.020 40.639 40.800 -0.302 0.000 1.034 690 D HN 0.563 nan 8.370 nan 0.000 0.502 691 N N 3.045 121.631 118.700 -0.190 0.000 2.461 691 N HA -0.019 4.531 4.740 -0.317 0.000 0.188 691 N C 0.516 176.010 175.510 -0.027 0.000 1.134 691 N CA 0.060 53.096 53.050 -0.023 0.000 0.878 691 N CB 0.341 38.869 38.487 0.068 0.000 0.972 691 N HN 0.451 nan 8.380 nan 0.000 0.456 692 N N 0.552 119.216 118.700 -0.061 0.000 2.422 692 N HA -0.025 4.525 4.740 -0.317 0.000 0.181 692 N C 0.259 175.748 175.510 -0.035 0.000 1.080 692 N CA 0.360 53.388 53.050 -0.037 0.000 0.893 692 N CB 0.467 38.931 38.487 -0.038 0.000 0.973 692 N HN 0.245 nan 8.380 nan 0.000 0.456 693 Q N 1.057 120.824 119.800 -0.055 0.000 2.230 693 Q HA 0.373 4.523 4.340 -0.317 0.000 0.253 693 Q C -2.417 173.584 176.000 0.003 0.000 0.919 693 Q CA -1.708 54.074 55.803 -0.035 0.000 0.908 693 Q CB 1.208 29.908 28.738 -0.063 0.000 1.245 693 Q HN -0.023 nan 8.270 nan 0.000 0.437 694 P HA -0.013 nan 4.420 nan 0.000 0.266 694 P C -1.135 176.216 177.300 0.084 0.000 1.195 694 P CA -0.025 63.106 63.100 0.052 0.000 0.768 694 P CB 0.494 32.221 31.700 0.046 0.000 0.838 695 D N 0.791 121.271 120.400 0.133 0.000 2.455 695 D HA 0.207 4.657 4.640 -0.317 0.000 0.241 695 D C 0.305 176.669 176.300 0.107 0.000 1.138 695 D CA 0.698 54.780 54.000 0.135 0.000 0.877 695 D CB 0.173 41.078 40.800 0.176 0.000 1.187 695 D HN 0.319 nan 8.370 nan 0.000 0.451 696 S N 0.995 116.741 115.700 0.077 0.000 2.564 696 S HA 0.318 4.598 4.470 -0.317 0.000 0.274 696 S C 0.482 175.134 174.600 0.086 0.000 1.124 696 S CA -0.906 57.345 58.200 0.085 0.000 0.869 696 S CB 1.080 64.327 63.200 0.078 0.000 1.105 696 S HN 0.270 nan 8.310 nan 0.000 0.472 697 F N 2.489 122.429 119.950 -0.017 0.000 2.069 697 F HA 0.020 4.356 4.527 -0.318 0.000 0.298 697 F C 2.450 178.251 175.800 0.001 0.000 1.113 697 F CA 2.287 60.278 58.000 -0.014 0.000 1.214 697 F CB -0.989 38.008 39.000 -0.006 0.000 0.978 697 F HN 0.838 nan 8.300 nan 0.000 0.474 698 A N 0.357 123.117 122.820 -0.100 0.000 1.908 698 A HA -0.085 4.045 4.320 -0.317 0.000 0.218 698 A C 2.421 179.895 177.584 -0.184 0.000 1.181 698 A CA 2.118 54.034 52.037 -0.201 0.000 0.627 698 A CB -1.604 17.381 19.000 -0.024 0.000 0.818 698 A HN 0.557 nan 8.150 nan 0.000 0.445 699 A N -0.430 122.347 122.820 -0.072 0.000 1.897 699 A HA 0.063 4.193 4.320 -0.317 0.000 0.215 699 A C 2.173 179.768 177.584 0.018 0.000 1.181 699 A CA 1.317 53.360 52.037 0.009 0.000 0.620 699 A CB -0.552 18.502 19.000 0.090 0.000 0.821 699 A HN 0.455 nan 8.150 nan 0.000 0.443 700 L N -0.573 120.611 121.223 -0.065 0.000 2.017 700 L HA -0.155 3.995 4.340 -0.317 0.000 0.208 700 L C 2.487 179.236 176.870 -0.202 0.000 1.073 700 L CA 0.763 55.505 54.840 -0.163 0.000 0.745 700 L CB -0.473 41.487 42.059 -0.166 0.000 0.894 700 L HN 0.297 nan 8.230 nan 0.000 0.432 701 L N -0.692 120.339 121.223 -0.320 0.000 2.093 701 L HA -0.130 4.019 4.340 -0.317 0.000 0.208 701 L C 2.665 179.337 176.870 -0.331 0.000 1.085 701 L CA 1.496 56.120 54.840 -0.359 0.000 0.755 701 L CB -0.999 40.699 42.059 -0.601 0.000 0.904 701 L HN 0.237 nan 8.230 nan 0.000 0.435 702 S N -0.537 114.992 115.700 -0.285 0.000 2.399 702 S HA -0.127 4.153 4.470 -0.317 0.000 0.231 702 S C 2.148 176.662 174.600 -0.145 0.000 1.022 702 S CA 1.299 59.363 58.200 -0.226 0.000 0.983 702 S CB 0.052 63.166 63.200 -0.144 0.000 0.803 702 S HN 0.395 nan 8.310 nan 0.000 0.480 703 S N 1.326 116.966 115.700 -0.099 0.000 2.414 703 S HA 0.176 4.456 4.470 -0.317 0.000 0.227 703 S C 1.735 176.259 174.600 -0.128 0.000 1.022 703 S CA 0.494 58.661 58.200 -0.054 0.000 0.958 703 S CB -0.228 62.979 63.200 0.011 0.000 0.797 703 S HN 0.357 nan 8.310 nan 0.000 0.493 704 L N 1.645 122.744 121.223 -0.206 0.000 2.093 704 L HA -0.108 4.042 4.340 -0.317 0.000 0.208 704 L C 2.104 178.885 176.870 -0.149 0.000 1.085 704 L CA 0.822 55.512 54.840 -0.250 0.000 0.755 704 L CB -0.558 41.309 42.059 -0.321 0.000 0.904 704 L HN 0.259 nan 8.230 nan 0.000 0.435 705 N N -0.060 118.538 118.700 -0.169 0.000 2.106 705 N HA -0.216 4.334 4.740 -0.317 0.000 0.188 705 N C 1.780 177.286 175.510 -0.007 0.000 1.029 705 N CA 1.232 54.208 53.050 -0.124 0.000 0.848 705 N CB -0.223 38.068 38.487 -0.326 0.000 1.007 705 N HN 0.258 nan 8.380 nan 0.000 0.423 706 E N 1.021 121.205 120.200 -0.027 0.000 2.077 706 E HA -0.116 4.044 4.350 -0.317 0.000 0.193 706 E C 1.873 178.511 176.600 0.063 0.000 0.989 706 E CA 0.641 57.057 56.400 0.026 0.000 0.800 706 E CB -0.482 29.225 29.700 0.010 0.000 0.746 706 E HN 0.206 nan 8.360 nan 0.000 0.452 707 L N 0.191 121.436 121.223 0.036 0.000 2.046 707 L HA 0.018 4.168 4.340 -0.317 0.000 0.208 707 L C 2.224 179.177 176.870 0.138 0.000 1.077 707 L CA 2.492 57.370 54.840 0.065 0.000 0.747 707 L CB -1.179 40.886 42.059 0.011 0.000 0.896 707 L HN 0.261 nan 8.230 nan 0.000 0.432 708 G N -1.150 107.735 108.800 0.143 0.000 2.446 708 G HA2 -0.375 3.395 3.960 -0.317 0.000 0.217 708 G HA3 -0.375 3.395 3.960 -0.317 0.000 0.217 708 G C 1.511 176.732 174.900 0.534 0.000 1.168 708 G CA 0.951 46.222 45.100 0.285 0.000 0.771 708 G HN 0.512 nan 8.290 nan 0.000 0.551 709 E N 0.265 120.695 120.200 0.382 0.000 2.077 709 E HA -0.077 4.082 4.350 -0.317 0.000 0.193 709 E C 2.673 179.368 176.600 0.159 0.000 0.989 709 E CA 0.902 57.469 56.400 0.278 0.000 0.800 709 E CB -0.096 29.712 29.700 0.180 0.000 0.746 709 E HN 0.424 nan 8.360 nan 0.000 0.452 710 R N -0.069 120.526 120.500 0.158 0.000 2.081 710 R HA -0.133 4.017 4.340 -0.317 0.000 0.235 710 R C 2.561 178.991 176.300 0.216 0.000 1.131 710 R CA 1.695 57.881 56.100 0.143 0.000 0.960 710 R CB -0.262 30.126 30.300 0.147 0.000 0.856 710 R HN 0.350 nan 8.270 nan 0.000 0.436 711 Q N 0.409 120.364 119.800 0.259 0.000 2.167 711 Q HA -0.134 4.016 4.340 -0.317 0.000 0.202 711 Q C 2.160 178.290 176.000 0.216 0.000 0.970 711 Q CA 0.853 56.830 55.803 0.289 0.000 0.855 711 Q CB -0.138 28.770 28.738 0.284 0.000 0.911 711 Q HN 0.179 nan 8.270 nan 0.000 0.438 712 L N 0.519 121.820 121.223 0.131 0.000 2.042 712 L HA -0.163 3.987 4.340 -0.317 0.000 0.210 712 L C 2.097 178.847 176.870 -0.201 0.000 1.076 712 L CA 1.439 56.113 54.840 -0.276 0.000 0.749 712 L CB -0.566 41.044 42.059 -0.748 0.000 0.893 712 L HN -0.042 nan 8.230 nan 0.000 0.432 713 V N -0.181 119.645 119.914 -0.147 0.000 2.332 713 V HA -0.346 3.584 4.120 -0.317 0.000 0.248 713 V C 2.594 178.557 176.094 -0.218 0.000 1.055 713 V CA 2.137 64.311 62.300 -0.210 0.000 1.038 713 V CB -1.032 30.623 31.823 -0.280 0.000 0.651 713 V HN 0.584 nan 8.190 nan 0.000 0.450 714 H N -0.866 118.204 119.070 0.001 0.000 2.395 714 H HA -0.009 4.357 4.556 -0.317 0.000 0.299 714 H C 2.413 177.779 175.328 0.063 0.000 1.070 714 H CA 1.608 57.675 56.048 0.031 0.000 1.356 714 H CB -0.173 29.605 29.762 0.027 0.000 1.401 714 H HN 0.320 nan 8.280 nan 0.000 0.524 715 V N 0.772 120.766 119.914 0.133 0.000 2.407 715 V HA -0.198 3.732 4.120 -0.317 0.000 0.248 715 V C 2.746 178.932 176.094 0.153 0.000 1.055 715 V CA 1.149 63.539 62.300 0.149 0.000 1.049 715 V CB -0.550 31.315 31.823 0.071 0.000 0.662 715 V HN 0.162 nan 8.190 nan 0.000 0.455 716 V N -0.230 119.688 119.914 0.007 0.000 2.295 716 V HA -0.274 3.656 4.120 -0.317 0.000 0.246 716 V C 2.416 178.497 176.094 -0.022 0.000 1.049 716 V CA 2.104 64.380 62.300 -0.040 0.000 1.024 716 V CB -0.678 31.095 31.823 -0.084 0.000 0.648 716 V HN 0.537 nan 8.190 nan 0.000 0.447 717 K N -1.227 119.182 120.400 0.016 0.000 2.097 717 K HA -0.245 3.884 4.320 -0.317 0.000 0.206 717 K C 1.933 178.567 176.600 0.058 0.000 1.049 717 K CA 1.967 58.271 56.287 0.029 0.000 0.933 717 K CB -0.323 32.204 32.500 0.045 0.000 0.717 717 K HN 0.637 nan 8.250 nan 0.000 0.442 718 W N 1.706 122.959 121.300 -0.077 0.000 2.353 718 W HA -0.213 4.257 4.660 -0.316 0.000 0.319 718 W C 2.225 178.626 176.519 -0.197 0.000 1.207 718 W CA 2.119 59.407 57.345 -0.095 0.000 1.291 718 W CB -0.573 28.846 29.460 -0.068 0.000 1.159 718 W HN 0.052 nan 8.180 nan 0.000 0.478 719 A N 0.786 123.361 122.820 -0.409 0.000 1.883 719 A HA -0.253 3.877 4.320 -0.317 0.000 0.217 719 A C 1.952 178.892 177.584 -1.075 0.000 1.186 719 A CA 2.206 53.606 52.037 -1.062 0.000 0.624 719 A CB -0.873 17.575 19.000 -0.920 0.000 0.822 719 A HN 0.428 nan 8.150 nan 0.000 0.444 720 K N -0.538 119.552 120.400 -0.518 0.000 2.442 720 K HA 0.082 4.211 4.320 -0.317 0.000 0.198 720 K C 1.599 178.150 176.600 -0.082 0.000 1.042 720 K CA 0.702 56.909 56.287 -0.134 0.000 0.958 720 K CB -0.145 32.361 32.500 0.010 0.000 0.766 720 K HN 0.464 nan 8.250 nan 0.000 0.474 721 A N 0.683 123.386 122.820 -0.195 0.000 2.308 721 A HA 0.174 4.304 4.320 -0.317 0.000 0.217 721 A C 0.639 178.128 177.584 -0.158 0.000 1.216 721 A CA -0.225 51.736 52.037 -0.125 0.000 0.864 721 A CB 0.109 19.052 19.000 -0.096 0.000 0.902 721 A HN 0.081 nan 8.150 nan 0.000 0.499 722 L N 1.101 122.159 121.223 -0.274 0.000 2.426 722 L HA 0.202 4.352 4.340 -0.317 0.000 0.271 722 L C -2.243 174.687 176.870 0.100 0.000 1.169 722 L CA -1.809 52.929 54.840 -0.170 0.000 0.836 722 L CB 0.432 42.300 42.059 -0.320 0.000 1.112 722 L HN 0.046 nan 8.230 nan 0.000 0.465 723 P HA 0.011 nan 4.420 nan 0.000 0.264 723 P C 0.711 178.173 177.300 0.271 0.000 1.193 723 P CA 0.735 63.960 63.100 0.208 0.000 0.763 723 P CB 0.672 32.516 31.700 0.239 0.000 0.810 724 G N 2.640 111.535 108.800 0.157 0.000 2.189 724 G HA2 -0.388 3.382 3.960 -0.317 0.000 0.267 724 G HA3 -0.388 3.382 3.960 -0.317 0.000 0.267 724 G C 0.867 175.846 174.900 0.133 0.000 0.975 724 G CA 0.334 45.499 45.100 0.108 0.000 0.644 724 G HN 0.507 nan 8.290 nan 0.000 0.537 725 F N 1.652 121.647 119.950 0.075 0.000 2.171 725 F HA 0.033 4.370 4.527 -0.317 0.000 0.300 725 F C 2.615 178.438 175.800 0.038 0.000 1.090 725 F CA 1.988 60.042 58.000 0.090 0.000 1.293 725 F CB -0.020 39.012 39.000 0.054 0.000 1.013 725 F HN 0.113 nan 8.300 nan 0.000 0.486 726 R N 0.623 121.166 120.500 0.072 0.000 2.200 726 R HA -0.152 3.998 4.340 -0.317 0.000 0.234 726 R C 1.685 177.897 176.300 -0.147 0.000 1.127 726 R CA 1.247 57.326 56.100 -0.035 0.000 0.989 726 R CB -1.532 28.774 30.300 0.009 0.000 0.869 726 R HN 0.535 nan 8.270 nan 0.000 0.459 727 N N 0.225 118.819 118.700 -0.176 0.000 2.309 727 N HA -0.036 4.514 4.740 -0.317 0.000 0.182 727 N C 0.295 175.635 175.510 -0.283 0.000 1.018 727 N CA 0.009 52.887 53.050 -0.287 0.000 0.876 727 N CB 0.062 38.346 38.487 -0.337 0.000 0.972 727 N HN 0.061 nan 8.380 nan 0.000 0.434 728 L N 1.342 122.433 121.223 -0.221 0.000 2.483 728 L HA -0.021 4.129 4.340 -0.317 0.000 0.275 728 L C 1.037 177.877 176.870 -0.049 0.000 1.220 728 L CA -0.214 54.566 54.840 -0.099 0.000 0.833 728 L CB 0.191 42.111 42.059 -0.233 0.000 1.102 728 L HN 0.355 nan 8.230 nan 0.000 0.490 729 H N 1.646 120.716 119.070 0.000 0.000 2.928 729 H HA -0.018 4.348 4.556 -0.317 0.000 0.338 729 H C 0.925 176.227 175.328 -0.045 0.000 1.047 729 H CA -0.058 55.992 56.048 0.003 0.000 1.435 729 H CB 1.279 31.068 29.762 0.045 0.000 1.428 729 H HN 0.430 nan 8.280 nan 0.000 0.590 730 V N 4.649 124.504 119.914 -0.098 0.000 2.277 730 V HA -0.345 3.585 4.120 -0.317 0.000 0.253 730 V C 1.932 178.135 176.094 0.182 0.000 1.067 730 V CA 2.395 64.707 62.300 0.020 0.000 1.047 730 V CB -0.342 31.439 31.823 -0.071 0.000 0.649 730 V HN 0.726 nan 8.190 nan 0.000 0.447 731 D N -0.473 120.190 120.400 0.439 0.000 2.183 731 D HA -0.105 4.344 4.640 -0.317 0.000 0.203 731 D C 1.909 178.241 176.300 0.052 0.000 0.969 731 D CA 1.071 55.162 54.000 0.152 0.000 0.842 731 D CB -0.327 40.485 40.800 0.021 0.000 0.957 731 D HN 0.470 nan 8.370 nan 0.000 0.484 732 D N 0.557 121.005 120.400 0.079 0.000 2.183 732 D HA -0.086 4.364 4.640 -0.317 0.000 0.203 732 D C 2.044 178.360 176.300 0.026 0.000 0.969 732 D CA 0.526 54.543 54.000 0.028 0.000 0.842 732 D CB -0.109 40.728 40.800 0.061 0.000 0.957 732 D HN 0.344 nan 8.370 nan 0.000 0.484 733 Q N -0.206 119.590 119.800 -0.007 0.000 2.030 733 Q HA -0.155 3.994 4.340 -0.317 0.000 0.204 733 Q C 2.079 178.183 176.000 0.174 0.000 0.986 733 Q CA 1.147 56.947 55.803 -0.005 0.000 0.843 733 Q CB -0.135 28.570 28.738 -0.055 0.000 0.904 733 Q HN 0.150 nan 8.270 nan 0.000 0.420 734 M N 0.512 120.155 119.600 0.072 0.000 2.132 734 M HA -0.057 4.233 4.480 -0.317 0.000 0.263 734 M C 1.968 178.211 176.300 -0.095 0.000 1.065 734 M CA 1.631 56.938 55.300 0.012 0.000 1.122 734 M CB -0.573 32.018 32.600 -0.013 0.000 1.365 734 M HN 0.190 nan 8.290 nan 0.000 0.411 735 A N -1.033 121.689 122.820 -0.164 0.000 1.877 735 A HA -0.115 4.015 4.320 -0.317 0.000 0.216 735 A C 2.199 179.447 177.584 -0.560 0.000 1.186 735 A CA 2.062 53.817 52.037 -0.470 0.000 0.620 735 A CB -1.272 17.528 19.000 -0.333 0.000 0.822 735 A HN 0.340 nan 8.150 nan 0.000 0.443 736 V N 0.173 120.020 119.914 -0.112 0.000 2.407 736 V HA -0.268 3.662 4.120 -0.317 0.000 0.248 736 V C 2.404 178.558 176.094 0.100 0.000 1.055 736 V CA 1.994 64.358 62.300 0.105 0.000 1.049 736 V CB -0.650 31.330 31.823 0.262 0.000 0.662 736 V HN 0.563 nan 8.190 nan 0.000 0.455 737 I N -0.475 120.140 120.570 0.075 0.000 2.202 737 I HA -0.281 3.699 4.170 -0.317 0.000 0.242 737 I C 2.666 178.826 176.117 0.072 0.000 1.091 737 I CA 1.558 62.899 61.300 0.067 0.000 1.368 737 I CB -0.357 37.660 38.000 0.029 0.000 1.058 737 I HN 0.358 nan 8.210 nan 0.000 0.410 738 Q N -0.293 119.487 119.800 -0.034 0.000 2.119 738 Q HA -0.205 3.945 4.340 -0.317 0.000 0.201 738 Q C 2.144 178.286 176.000 0.238 0.000 0.972 738 Q CA 1.543 57.374 55.803 0.047 0.000 0.847 738 Q CB -0.143 28.533 28.738 -0.103 0.000 0.903 738 Q HN 0.506 nan 8.270 nan 0.000 0.433 739 Y N -0.007 120.403 120.300 0.183 0.000 2.220 739 Y HA -0.037 4.323 4.550 -0.317 0.000 0.291 739 Y C 2.464 178.499 175.900 0.226 0.000 1.129 739 Y CA 0.647 58.846 58.100 0.165 0.000 1.161 739 Y CB -0.351 38.160 38.460 0.084 0.000 0.997 739 Y HN -0.033 nan 8.280 nan 0.000 0.522 740 S N -0.853 115.062 115.700 0.358 0.000 2.496 740 S HA -0.120 4.159 4.470 -0.317 0.000 0.224 740 S C 1.539 176.320 174.600 0.303 0.000 0.996 740 S CA 0.264 58.623 58.200 0.264 0.000 0.927 740 S CB -0.459 62.845 63.200 0.174 0.000 0.774 740 S HN 0.603 nan 8.310 nan 0.000 0.524 741 W N 2.949 124.332 121.300 0.138 0.000 2.290 741 W HA -0.324 4.147 4.660 -0.316 0.000 0.328 741 W C 1.977 178.558 176.519 0.104 0.000 1.272 741 W CA 2.099 59.514 57.345 0.116 0.000 1.262 741 W CB -1.135 28.404 29.460 0.131 0.000 1.151 741 W HN 0.334 nan 8.180 nan 0.000 0.473 742 M N 1.182 120.807 119.600 0.043 0.000 2.065 742 M HA -0.006 4.284 4.480 -0.317 0.000 0.259 742 M C 2.329 178.581 176.300 -0.080 0.000 1.069 742 M CA 2.931 58.105 55.300 -0.210 0.000 1.110 742 M CB -1.519 30.838 32.600 -0.406 0.000 1.328 742 M HN 0.068 nan 8.290 nan 0.000 0.405 743 G N 0.047 108.839 108.800 -0.014 0.000 2.440 743 G HA2 -0.208 3.562 3.960 -0.317 0.000 0.218 743 G HA3 -0.208 3.562 3.960 -0.317 0.000 0.218 743 G C 1.555 176.501 174.900 0.077 0.000 1.154 743 G CA 1.290 46.402 45.100 0.020 0.000 0.767 743 G HN 0.513 nan 8.290 nan 0.000 0.552 744 L N -0.233 121.044 121.223 0.091 0.000 2.012 744 L HA -0.123 4.027 4.340 -0.317 0.000 0.210 744 L C 3.167 180.098 176.870 0.101 0.000 1.073 744 L CA 1.327 56.213 54.840 0.077 0.000 0.748 744 L CB -0.323 41.769 42.059 0.055 0.000 0.891 744 L HN 0.247 nan 8.230 nan 0.000 0.431 745 M N -1.219 118.440 119.600 0.098 0.000 2.117 745 M HA -0.184 4.106 4.480 -0.317 0.000 0.262 745 M C 2.336 178.685 176.300 0.082 0.000 1.065 745 M CA 1.343 56.693 55.300 0.084 0.000 1.114 745 M CB -0.387 32.245 32.600 0.053 0.000 1.361 745 M HN 0.105 nan 8.290 nan 0.000 0.408 746 V N 0.064 120.025 119.914 0.078 0.000 2.287 746 V HA -0.284 3.646 4.120 -0.317 0.000 0.248 746 V C 2.160 178.374 176.094 0.201 0.000 1.053 746 V CA 1.979 64.330 62.300 0.085 0.000 1.027 746 V CB -0.777 31.087 31.823 0.069 0.000 0.646 746 V HN 0.324 nan 8.190 nan 0.000 0.447 747 F N 1.228 121.249 119.950 0.119 0.000 2.102 747 F HA -0.154 4.181 4.527 -0.321 0.000 0.298 747 F C 2.278 178.302 175.800 0.372 0.000 1.105 747 F CA 1.396 59.558 58.000 0.269 0.000 1.239 747 F CB -0.639 38.484 39.000 0.205 0.000 0.991 747 F HN 0.080 nan 8.300 nan 0.000 0.474 748 A N 0.006 123.009 122.820 0.305 0.000 1.930 748 A HA -0.175 3.955 4.320 -0.317 0.000 0.217 748 A C 2.311 179.940 177.584 0.076 0.000 1.175 748 A CA 1.552 53.729 52.037 0.233 0.000 0.627 748 A CB -0.787 18.308 19.000 0.159 0.000 0.815 748 A HN 0.453 nan 8.150 nan 0.000 0.443 749 M N 0.180 119.801 119.600 0.036 0.000 2.175 749 M HA -0.100 4.190 4.480 -0.317 0.000 0.264 749 M C 2.025 178.269 176.300 -0.093 0.000 1.063 749 M CA 1.822 57.076 55.300 -0.076 0.000 1.119 749 M CB -1.224 31.256 32.600 -0.200 0.000 1.377 749 M HN 0.399 nan 8.290 nan 0.000 0.415 750 G N -0.490 108.316 108.800 0.010 0.000 2.408 750 G HA2 -0.275 3.495 3.960 -0.317 0.000 0.217 750 G HA3 -0.275 3.495 3.960 -0.317 0.000 0.217 750 G C 1.444 176.365 174.900 0.036 0.000 1.150 750 G CA 0.511 45.677 45.100 0.110 0.000 0.776 750 G HN 0.688 nan 8.290 nan 0.000 0.542 751 W N 1.564 122.552 121.300 -0.519 0.000 2.381 751 W HA -0.005 4.463 4.660 -0.321 0.000 0.301 751 W C 2.480 178.643 176.519 -0.593 0.000 1.205 751 W CA 0.930 57.647 57.345 -1.048 0.000 1.285 751 W CB -0.063 28.357 29.460 -1.733 0.000 1.133 751 W HN 0.162 nan 8.180 nan 0.000 0.521 752 R N 0.247 120.540 120.500 -0.344 0.000 2.096 752 R HA -0.128 4.021 4.340 -0.317 0.000 0.235 752 R C 2.454 178.481 176.300 -0.455 0.000 1.127 752 R CA 1.914 57.782 56.100 -0.387 0.000 0.968 752 R CB -0.676 29.551 30.300 -0.122 0.000 0.861 752 R HN 0.045 nan 8.270 nan 0.000 0.440 753 S N 0.792 116.329 115.700 -0.270 0.000 2.368 753 S HA -0.154 4.126 4.470 -0.317 0.000 0.225 753 S C 1.499 175.941 174.600 -0.264 0.000 1.030 753 S CA 1.249 59.325 58.200 -0.206 0.000 0.999 753 S CB -0.326 62.797 63.200 -0.129 0.000 0.844 753 S HN 0.300 nan 8.310 nan 0.000 0.459 754 F N 3.137 122.818 119.950 -0.448 0.000 2.075 754 F HA -0.158 4.183 4.527 -0.309 0.000 0.297 754 F C 2.674 178.113 175.800 -0.601 0.000 1.113 754 F CA 2.017 59.719 58.000 -0.497 0.000 1.218 754 F CB -1.315 37.367 39.000 -0.531 0.000 0.984 754 F HN 0.300 nan 8.300 nan 0.000 0.472 755 T N -1.509 112.319 114.554 -1.210 0.000 2.857 755 T HA -0.105 4.055 4.350 -0.317 0.000 0.266 755 T C 1.751 175.975 174.700 -0.794 0.000 1.048 755 T CA 1.342 62.719 62.100 -1.206 0.000 1.139 755 T CB -0.570 67.602 68.868 -1.160 0.000 0.874 755 T HN 0.273 nan 8.240 nan 0.000 0.455 756 N N 1.521 119.790 118.700 -0.719 0.000 2.251 756 N HA 0.042 4.592 4.740 -0.317 0.000 0.181 756 N C 1.534 176.776 175.510 -0.447 0.000 1.019 756 N CA 1.554 54.215 53.050 -0.648 0.000 0.862 756 N CB 0.322 38.156 38.487 -1.088 0.000 0.992 756 N HN 0.592 nan 8.380 nan 0.000 0.429 757 V N -2.510 117.180 119.914 -0.372 0.000 3.111 757 V HA 0.346 4.276 4.120 -0.317 0.000 0.343 757 V C 0.196 176.174 176.094 -0.194 0.000 1.417 757 V CA -0.549 61.624 62.300 -0.213 0.000 1.142 757 V CB -0.487 31.283 31.823 -0.088 0.000 1.114 757 V HN 0.080 nan 8.190 nan 0.000 0.520 758 N N 1.996 120.526 118.700 -0.282 0.000 2.716 758 N HA -0.285 4.264 4.740 -0.317 0.000 0.250 758 N C 0.628 176.075 175.510 -0.105 0.000 1.033 758 N CA 1.093 54.017 53.050 -0.211 0.000 0.727 758 N CB -1.387 37.000 38.487 -0.167 0.000 0.950 758 N HN 1.032 nan 8.380 nan 0.000 0.541 759 S N -2.900 112.738 115.700 -0.104 0.000 3.270 759 S HA -0.321 3.959 4.470 -0.317 0.000 0.293 759 S C 1.213 175.773 174.600 -0.067 0.000 1.278 759 S CA 1.328 59.474 58.200 -0.090 0.000 1.038 759 S CB -1.012 62.108 63.200 -0.134 0.000 1.218 759 S HN 0.733 nan 8.310 nan 0.000 0.659 760 R N 0.384 120.852 120.500 -0.053 0.000 2.120 760 R HA 0.211 4.361 4.340 -0.317 0.000 0.234 760 R C 0.821 177.126 176.300 0.008 0.000 1.123 760 R CA 1.708 57.797 56.100 -0.019 0.000 0.975 760 R CB 0.040 30.329 30.300 -0.018 0.000 0.866 760 R HN 0.662 nan 8.270 nan 0.000 0.446 761 M N -1.442 118.166 119.600 0.013 0.000 2.779 761 M HA 0.325 4.614 4.480 -0.317 0.000 0.277 761 M C -1.261 175.056 176.300 0.027 0.000 1.284 761 M CA -0.996 54.337 55.300 0.055 0.000 0.801 761 M CB 2.210 34.872 32.600 0.102 0.000 1.712 761 M HN -0.238 nan 8.290 nan 0.000 0.453 762 L N 1.374 122.624 121.223 0.045 0.000 2.262 762 L HA 0.321 4.471 4.340 -0.317 0.000 0.288 762 L C -1.185 175.632 176.870 -0.088 0.000 1.035 762 L CA -0.428 54.335 54.840 -0.129 0.000 0.820 762 L CB 0.382 42.260 42.059 -0.302 0.000 1.204 762 L HN 0.555 nan 8.230 nan 0.000 0.424 763 Y N 3.561 123.719 120.300 -0.238 0.000 2.636 763 Y HA 0.123 4.483 4.550 -0.317 0.000 0.334 763 Y C 0.849 176.639 175.900 -0.182 0.000 1.286 763 Y CA -0.019 57.995 58.100 -0.143 0.000 1.688 763 Y CB -0.164 38.208 38.460 -0.146 0.000 1.662 763 Y HN 0.487 nan 8.280 nan 0.000 0.465 764 F N 1.939 121.782 119.950 -0.178 0.000 2.171 764 F HA 0.041 4.380 4.527 -0.314 0.000 0.300 764 F C 1.435 177.129 175.800 -0.177 0.000 1.090 764 F CA 1.144 59.026 58.000 -0.197 0.000 1.293 764 F CB -0.075 38.732 39.000 -0.322 0.000 1.013 764 F HN 0.394 nan 8.300 nan 0.000 0.486 765 A N -1.971 120.761 122.820 -0.147 0.000 2.586 765 A HA 0.460 4.590 4.320 -0.317 0.000 0.291 765 A C -2.157 175.069 177.584 -0.596 0.000 1.062 765 A CA -1.028 50.863 52.037 -0.244 0.000 0.666 765 A CB 0.127 19.084 19.000 -0.071 0.000 1.281 765 A HN -0.169 nan 8.150 nan 0.000 0.421 766 P HA -0.152 nan 4.420 nan 0.000 0.216 766 P C 0.396 177.566 177.300 -0.218 0.000 1.150 766 P CA 2.040 64.926 63.100 -0.358 0.000 0.843 766 P CB 0.094 31.767 31.700 -0.045 0.000 0.787 767 D N -1.900 118.428 120.400 -0.119 0.000 2.388 767 D HA 0.110 4.560 4.640 -0.317 0.000 0.221 767 D C 0.085 176.396 176.300 0.019 0.000 1.133 767 D CA -0.123 53.865 54.000 -0.020 0.000 0.831 767 D CB -0.311 40.503 40.800 0.024 0.000 0.962 767 D HN 0.100 nan 8.370 nan 0.000 0.502 768 L N 0.891 122.083 121.223 -0.051 0.000 2.448 768 L HA 0.286 4.435 4.340 -0.317 0.000 0.257 768 L C -1.632 175.298 176.870 0.100 0.000 1.504 768 L CA -0.621 54.227 54.840 0.012 0.000 0.852 768 L CB 1.425 43.456 42.059 -0.047 0.000 1.051 768 L HN -0.207 nan 8.230 nan 0.000 0.518 769 V N 2.773 122.765 119.914 0.129 0.000 2.394 769 V HA 0.461 4.391 4.120 -0.317 0.000 0.282 769 V C -0.248 176.108 176.094 0.437 0.000 1.031 769 V CA -0.376 62.044 62.300 0.200 0.000 0.881 769 V CB 1.354 33.221 31.823 0.074 0.000 0.982 769 V HN 0.272 nan 8.190 nan 0.000 0.451 770 F N 4.962 125.010 119.950 0.164 0.000 2.410 770 F HA 0.479 4.815 4.527 -0.318 0.000 0.349 770 F C 0.595 176.462 175.800 0.111 0.000 1.117 770 F CA -1.279 56.813 58.000 0.154 0.000 1.104 770 F CB 1.205 40.372 39.000 0.278 0.000 1.122 770 F HN 0.683 nan 8.300 nan 0.000 0.483 771 N N 1.463 120.276 118.700 0.188 0.000 2.604 771 N HA 0.203 4.753 4.740 -0.317 0.000 0.297 771 N C 0.625 176.232 175.510 0.162 0.000 1.266 771 N CA -0.610 52.532 53.050 0.152 0.000 0.961 771 N CB 0.407 38.966 38.487 0.120 0.000 1.166 771 N HN 0.429 nan 8.380 nan 0.000 0.601 772 E N -1.027 119.276 120.200 0.171 0.000 2.153 772 E HA -0.221 3.939 4.350 -0.317 0.000 0.194 772 E C 1.114 177.871 176.600 0.261 0.000 0.988 772 E CA 1.067 57.604 56.400 0.229 0.000 0.811 772 E CB -0.341 29.503 29.700 0.239 0.000 0.746 772 E HN 0.627 nan 8.360 nan 0.000 0.466 773 Y N 1.561 121.907 120.300 0.077 0.000 2.181 773 Y HA -0.177 4.182 4.550 -0.318 0.000 0.288 773 Y C 2.334 178.252 175.900 0.030 0.000 1.146 773 Y CA 1.673 59.798 58.100 0.042 0.000 1.164 773 Y CB -0.059 38.397 38.460 -0.007 0.000 0.982 773 Y HN -0.156 nan 8.280 nan 0.000 0.515 774 R N -0.724 119.707 120.500 -0.116 0.000 2.115 774 R HA -0.078 4.072 4.340 -0.317 0.000 0.226 774 R C 2.326 178.407 176.300 -0.366 0.000 1.100 774 R CA 1.453 57.268 56.100 -0.475 0.000 0.980 774 R CB -0.183 29.599 30.300 -0.863 0.000 0.875 774 R HN 0.403 nan 8.270 nan 0.000 0.445 775 M N -0.775 118.824 119.600 -0.002 0.000 2.117 775 M HA -0.212 4.078 4.480 -0.317 0.000 0.262 775 M C 2.285 178.748 176.300 0.272 0.000 1.065 775 M CA 1.501 56.939 55.300 0.229 0.000 1.114 775 M CB -0.414 32.291 32.600 0.176 0.000 1.361 775 M HN 0.300 nan 8.290 nan 0.000 0.408 776 H N 0.598 119.778 119.070 0.183 0.000 2.333 776 H HA -0.107 4.258 4.556 -0.318 0.000 0.302 776 H C 1.919 177.216 175.328 -0.052 0.000 1.075 776 H CA 1.660 57.766 56.048 0.098 0.000 1.348 776 H CB -0.023 29.727 29.762 -0.020 0.000 1.393 776 H HN 0.262 nan 8.280 nan 0.000 0.509 777 K N 0.666 121.017 120.400 -0.082 0.000 2.209 777 K HA -0.086 4.043 4.320 -0.317 0.000 0.204 777 K C 2.289 178.909 176.600 0.033 0.000 1.048 777 K CA 1.268 57.477 56.287 -0.131 0.000 0.940 777 K CB 0.031 32.349 32.500 -0.302 0.000 0.729 777 K HN 0.330 nan 8.250 nan 0.000 0.451 778 S N 0.080 115.812 115.700 0.054 0.000 2.522 778 S HA -0.019 4.261 4.470 -0.317 0.000 0.227 778 S C 0.504 175.305 174.600 0.335 0.000 0.986 778 S CA 0.378 58.726 58.200 0.246 0.000 0.929 778 S CB -0.236 63.096 63.200 0.220 0.000 0.769 778 S HN 0.386 nan 8.310 nan 0.000 0.529 779 R N -0.741 119.824 120.500 0.107 0.000 3.951 779 R HA -0.139 4.011 4.340 -0.317 0.000 0.352 779 R C -0.237 176.060 176.300 -0.006 0.000 1.178 779 R CA 1.462 57.593 56.100 0.052 0.000 0.949 779 R CB -2.408 27.953 30.300 0.102 0.000 1.452 779 R HN 0.541 nan 8.270 nan 0.000 0.540 780 M N -1.083 118.447 119.600 -0.117 0.000 2.785 780 M HA 0.141 4.431 4.480 -0.317 0.000 0.374 780 M C 0.824 177.096 176.300 -0.048 0.000 1.221 780 M CA -0.224 54.893 55.300 -0.305 0.000 0.912 780 M CB 0.311 32.603 32.600 -0.513 0.000 1.355 780 M HN 0.134 nan 8.290 nan 0.000 0.513 781 Y N 1.111 121.382 120.300 -0.049 0.000 2.114 781 Y HA -0.313 4.047 4.550 -0.318 0.000 0.282 781 Y C 2.652 178.566 175.900 0.023 0.000 1.165 781 Y CA 2.571 60.682 58.100 0.017 0.000 1.148 781 Y CB -0.065 38.411 38.460 0.026 0.000 0.972 781 Y HN 0.376 nan 8.280 nan 0.000 0.504 782 S N -0.388 115.419 115.700 0.178 0.000 2.359 782 S HA -0.323 3.957 4.470 -0.317 0.000 0.223 782 S C 1.870 176.462 174.600 -0.013 0.000 1.039 782 S CA 2.021 60.282 58.200 0.102 0.000 1.042 782 S CB -0.369 62.895 63.200 0.106 0.000 0.915 782 S HN 0.665 nan 8.310 nan 0.000 0.439 783 Q N 0.241 120.022 119.800 -0.031 0.000 2.084 783 Q HA -0.046 4.104 4.340 -0.317 0.000 0.202 783 Q C 2.574 178.534 176.000 -0.068 0.000 0.978 783 Q CA 1.840 57.614 55.803 -0.048 0.000 0.844 783 Q CB -0.950 27.746 28.738 -0.070 0.000 0.898 783 Q HN 0.629 nan 8.270 nan 0.000 0.426 784 C N -0.563 118.682 119.300 -0.091 0.000 2.413 784 C HA -0.093 4.177 4.460 -0.317 0.000 0.276 784 C C 2.600 177.505 174.990 -0.142 0.000 1.248 784 C CA 0.594 59.558 59.018 -0.090 0.000 1.742 784 C CB -0.810 26.906 27.740 -0.040 0.000 2.017 784 C HN 0.355 nan 8.230 nan 0.000 0.481 785 V N 0.827 120.604 119.914 -0.230 0.000 2.515 785 V HA -0.191 3.739 4.120 -0.317 0.000 0.250 785 V C 2.510 178.580 176.094 -0.040 0.000 1.058 785 V CA 1.735 63.933 62.300 -0.170 0.000 1.064 785 V CB -0.664 31.037 31.823 -0.203 0.000 0.675 785 V HN 0.529 nan 8.190 nan 0.000 0.461 786 R N -0.597 119.881 120.500 -0.035 0.000 2.115 786 R HA -0.002 4.148 4.340 -0.317 0.000 0.226 786 R C 2.235 178.545 176.300 0.016 0.000 1.100 786 R CA 1.270 57.370 56.100 -0.001 0.000 0.980 786 R CB -0.279 30.012 30.300 -0.015 0.000 0.875 786 R HN 0.444 nan 8.270 nan 0.000 0.445 787 M N -0.068 119.517 119.600 -0.025 0.000 2.349 787 M HA -0.041 4.248 4.480 -0.317 0.000 0.266 787 M C 2.319 178.587 176.300 -0.053 0.000 1.076 787 M CA 0.983 56.260 55.300 -0.040 0.000 1.126 787 M CB -0.083 32.459 32.600 -0.097 0.000 1.392 787 M HN -0.015 nan 8.290 nan 0.000 0.440 788 R N -0.026 120.441 120.500 -0.056 0.000 2.115 788 R HA -0.153 3.997 4.340 -0.317 0.000 0.226 788 R C 2.009 178.260 176.300 -0.082 0.000 1.100 788 R CA 1.483 57.540 56.100 -0.072 0.000 0.980 788 R CB -0.648 29.616 30.300 -0.059 0.000 0.875 788 R HN 0.469 nan 8.270 nan 0.000 0.445 789 H N 0.595 119.606 119.070 -0.099 0.000 2.357 789 H HA -0.115 4.235 4.556 -0.343 0.000 0.301 789 H C 1.938 177.159 175.328 -0.178 0.000 1.082 789 H CA 1.567 57.559 56.048 -0.094 0.000 1.342 789 H CB 0.028 29.796 29.762 0.009 0.000 1.389 789 H HN 0.170 nan 8.280 nan 0.000 0.511 790 L N 0.469 121.706 121.223 0.024 0.000 2.046 790 L HA -0.145 4.005 4.340 -0.317 0.000 0.208 790 L C 2.768 179.466 176.870 -0.285 0.000 1.077 790 L CA 2.165 56.941 54.840 -0.107 0.000 0.747 790 L CB -1.154 40.887 42.059 -0.030 0.000 0.896 790 L HN 0.164 nan 8.230 nan 0.000 0.432 791 S N -1.056 114.560 115.700 -0.139 0.000 2.370 791 S HA -0.265 4.015 4.470 -0.317 0.000 0.226 791 S C 1.951 176.376 174.600 -0.292 0.000 1.033 791 S CA 1.715 59.893 58.200 -0.036 0.000 1.011 791 S CB -0.294 62.873 63.200 -0.055 0.000 0.852 791 S HN 0.728 nan 8.310 nan 0.000 0.457 792 Q N 0.069 119.521 119.800 -0.580 0.000 2.167 792 Q HA -0.048 4.102 4.340 -0.317 0.000 0.202 792 Q C 2.172 177.367 176.000 -1.341 0.000 0.970 792 Q CA 1.060 56.195 55.803 -1.113 0.000 0.855 792 Q CB -0.147 27.618 28.738 -1.622 0.000 0.911 792 Q HN 0.552 nan 8.270 nan 0.000 0.438 793 E N 0.312 119.987 120.200 -0.875 0.000 2.160 793 E HA -0.161 3.998 4.350 -0.317 0.000 0.195 793 E C 1.695 178.012 176.600 -0.473 0.000 0.991 793 E CA 0.929 57.053 56.400 -0.461 0.000 0.810 793 E CB -0.115 29.402 29.700 -0.305 0.000 0.742 793 E HN 0.340 nan 8.360 nan 0.000 0.466 794 F N 0.563 120.179 119.950 -0.556 0.000 2.171 794 F HA -0.096 4.246 4.527 -0.308 0.000 0.300 794 F C 2.466 177.656 175.800 -1.016 0.000 1.090 794 F CA 1.345 58.944 58.000 -0.668 0.000 1.293 794 F CB -0.823 37.687 39.000 -0.815 0.000 1.013 794 F HN 0.069 nan 8.300 nan 0.000 0.486 795 G N -1.091 106.998 108.800 -1.184 0.000 2.395 795 G HA2 -0.170 3.600 3.960 -0.317 0.000 0.214 795 G HA3 -0.170 3.600 3.960 -0.317 0.000 0.214 795 G C 1.414 176.226 174.900 -0.148 0.000 1.177 795 G CA 0.348 45.021 45.100 -0.713 0.000 0.794 795 G HN 0.225 nan 8.290 nan 0.000 0.532 796 W N 0.920 122.108 121.300 -0.187 0.000 2.338 796 W HA 0.084 4.756 4.660 0.020 0.000 0.304 796 W C 2.274 178.753 176.519 -0.067 0.000 1.212 796 W CA 0.419 57.702 57.345 -0.103 0.000 1.264 796 W CB -1.056 28.334 29.460 -0.118 0.000 1.142 796 W HN 0.129 nan 8.180 nan 0.000 0.512 797 L N 0.039 121.346 121.223 0.140 0.000 2.591 797 L HA 0.021 4.170 4.340 -0.317 0.000 0.228 797 L C 0.686 177.618 176.870 0.103 0.000 1.133 797 L CA 0.359 55.262 54.840 0.104 0.000 0.880 797 L CB -0.775 41.326 42.059 0.070 0.000 1.033 797 L HN 0.011 nan 8.230 nan 0.000 0.450 798 Q N 0.903 120.755 119.800 0.086 0.000 2.452 798 Q HA -0.202 3.948 4.340 -0.317 0.000 0.318 798 Q C -0.320 175.790 176.000 0.184 0.000 1.386 798 Q CA 0.203 56.081 55.803 0.126 0.000 0.872 798 Q CB -1.159 27.655 28.738 0.127 0.000 1.151 798 Q HN 0.293 nan 8.270 nan 0.000 0.417 799 I N 1.586 122.296 120.570 0.233 0.000 2.598 799 I HA -0.001 3.979 4.170 -0.317 0.000 0.284 799 I C 1.639 178.009 176.117 0.422 0.000 1.140 799 I CA 0.837 62.349 61.300 0.353 0.000 1.420 799 I CB 0.034 38.374 38.000 0.566 0.000 1.387 799 I HN 0.260 nan 8.210 nan 0.000 0.553 800 T N 4.556 119.291 114.554 0.302 0.000 2.882 800 T HA 0.284 4.444 4.350 -0.317 0.000 0.287 800 T C -1.786 173.041 174.700 0.211 0.000 1.014 800 T CA -1.587 60.680 62.100 0.277 0.000 1.049 800 T CB 1.315 70.295 68.868 0.187 0.000 1.001 800 T HN 0.315 nan 8.240 nan 0.000 0.525 801 P HA -0.071 nan 4.420 nan 0.000 0.218 801 P C 1.410 178.726 177.300 0.027 0.000 1.148 801 P CA 0.952 64.076 63.100 0.040 0.000 0.822 801 P CB 0.059 31.861 31.700 0.170 0.000 0.784 802 Q N -0.566 119.283 119.800 0.082 0.000 2.187 802 Q HA -0.090 4.060 4.340 -0.317 0.000 0.199 802 Q C 1.997 178.055 176.000 0.098 0.000 0.957 802 Q CA 1.277 57.130 55.803 0.082 0.000 0.857 802 Q CB -0.696 28.100 28.738 0.096 0.000 0.929 802 Q HN 0.391 nan 8.270 nan 0.000 0.453 803 E N -0.364 119.910 120.200 0.123 0.000 2.072 803 E HA -0.153 4.007 4.350 -0.317 0.000 0.191 803 E C 1.542 178.235 176.600 0.155 0.000 0.985 803 E CA 0.794 57.287 56.400 0.155 0.000 0.801 803 E CB -0.190 29.622 29.700 0.186 0.000 0.750 803 E HN 0.303 nan 8.360 nan 0.000 0.452 804 F N 1.743 121.644 119.950 -0.081 0.000 2.069 804 F HA -0.213 4.123 4.527 -0.319 0.000 0.298 804 F C 1.863 177.635 175.800 -0.047 0.000 1.113 804 F CA 1.423 59.299 58.000 -0.205 0.000 1.214 804 F CB -0.307 38.029 39.000 -1.107 0.000 0.978 804 F HN -0.096 nan 8.300 nan 0.000 0.474 805 L N -0.618 120.400 121.223 -0.342 0.000 2.012 805 L HA -0.281 3.869 4.340 -0.317 0.000 0.210 805 L C 2.866 179.688 176.870 -0.080 0.000 1.073 805 L CA 1.521 56.179 54.840 -0.304 0.000 0.748 805 L CB -1.115 40.897 42.059 -0.078 0.000 0.891 805 L HN 0.431 nan 8.230 nan 0.000 0.431 806 C N 0.034 119.372 119.300 0.064 0.000 2.446 806 C HA -0.140 4.129 4.460 -0.317 0.000 0.277 806 C C 2.914 178.028 174.990 0.207 0.000 1.275 806 C CA 0.666 59.830 59.018 0.242 0.000 1.727 806 C CB -0.480 27.443 27.740 0.305 0.000 2.010 806 C HN 0.442 nan 8.230 nan 0.000 0.486 807 M N 0.214 119.881 119.600 0.111 0.000 2.117 807 M HA -0.152 4.138 4.480 -0.317 0.000 0.262 807 M C 2.297 178.530 176.300 -0.112 0.000 1.065 807 M CA 1.936 57.258 55.300 0.037 0.000 1.114 807 M CB -0.561 32.105 32.600 0.110 0.000 1.361 807 M HN 0.378 nan 8.290 nan 0.000 0.408 808 K N 0.650 120.984 120.400 -0.110 0.000 2.057 808 K HA -0.115 4.014 4.320 -0.317 0.000 0.207 808 K C 1.940 178.590 176.600 0.083 0.000 1.049 808 K CA 1.453 57.662 56.287 -0.129 0.000 0.931 808 K CB -0.079 32.225 32.500 -0.326 0.000 0.714 808 K HN 0.264 nan 8.250 nan 0.000 0.440 809 A N 1.323 124.287 122.820 0.239 0.000 1.902 809 A HA -0.134 3.996 4.320 -0.317 0.000 0.217 809 A C 2.107 179.766 177.584 0.125 0.000 1.181 809 A CA 1.144 53.368 52.037 0.311 0.000 0.623 809 A CB -0.651 18.596 19.000 0.410 0.000 0.818 809 A HN 0.404 nan 8.150 nan 0.000 0.443 810 L N -0.582 120.770 121.223 0.216 0.000 2.127 810 L HA -0.165 3.984 4.340 -0.317 0.000 0.211 810 L C 2.442 179.372 176.870 0.100 0.000 1.089 810 L CA 1.150 56.131 54.840 0.236 0.000 0.757 810 L CB -0.275 41.935 42.059 0.251 0.000 0.899 810 L HN 0.438 nan 8.230 nan 0.000 0.434 811 L N -0.807 120.408 121.223 -0.012 0.000 2.127 811 L HA -0.264 3.886 4.340 -0.317 0.000 0.211 811 L C 2.439 179.280 176.870 -0.048 0.000 1.089 811 L CA 0.704 55.507 54.840 -0.062 0.000 0.757 811 L CB -0.305 41.668 42.059 -0.144 0.000 0.899 811 L HN 0.318 nan 8.230 nan 0.000 0.434 812 L N -0.810 120.324 121.223 -0.148 0.000 2.191 812 L HA -0.144 4.005 4.340 -0.317 0.000 0.212 812 L C 1.038 177.676 176.870 -0.385 0.000 1.103 812 L CA 1.724 56.370 54.840 -0.322 0.000 0.769 812 L CB -0.324 41.347 42.059 -0.647 0.000 0.908 812 L HN 0.049 nan 8.230 nan 0.000 0.438 813 F N -1.218 118.782 119.950 0.083 0.000 2.925 813 F HA 0.335 4.671 4.527 -0.318 0.000 0.302 813 F C 1.323 177.244 175.800 0.201 0.000 1.189 813 F CA -0.210 57.873 58.000 0.137 0.000 1.346 813 F CB -0.429 38.413 39.000 -0.263 0.000 0.954 813 F HN -0.083 nan 8.300 nan 0.000 0.506 814 S N 0.850 116.690 115.700 0.233 0.000 2.754 814 S HA 0.403 4.683 4.470 -0.317 0.000 0.247 814 S C -0.047 174.572 174.600 0.032 0.000 1.031 814 S CA -0.159 58.097 58.200 0.094 0.000 1.014 814 S CB 0.230 63.418 63.200 -0.020 0.000 0.918 814 S HN 0.344 nan 8.310 nan 0.000 0.519 815 I N 2.255 122.891 120.570 0.108 0.000 2.611 815 I HA 0.502 4.482 4.170 -0.317 0.000 0.287 815 I C -1.813 174.287 176.117 -0.030 0.000 1.184 815 I CA -0.974 60.328 61.300 0.003 0.000 1.054 815 I CB 1.222 39.234 38.000 0.021 0.000 1.257 815 I HN 0.201 nan 8.210 nan 0.000 0.435 816 I N 4.591 125.072 120.570 -0.147 0.000 3.074 816 I HA 0.757 4.737 4.170 -0.317 0.000 0.310 816 I C -2.912 173.062 176.117 -0.240 0.000 1.153 816 I CA -2.665 58.498 61.300 -0.227 0.000 0.993 816 I CB 2.086 39.880 38.000 -0.343 0.000 1.237 816 I HN 0.216 nan 8.210 nan 0.000 0.443 817 P HA 0.199 nan 4.420 nan 0.000 0.275 817 P C 0.796 178.019 177.300 -0.127 0.000 1.227 817 P CA -0.415 62.582 63.100 -0.172 0.000 0.781 817 P CB 1.422 33.069 31.700 -0.089 0.000 0.906 818 V N 1.662 121.511 119.914 -0.108 0.000 2.490 818 V HA -0.191 3.739 4.120 -0.317 0.000 0.250 818 V C 1.118 177.174 176.094 -0.064 0.000 1.061 818 V CA 1.905 64.159 62.300 -0.077 0.000 1.064 818 V CB -0.940 30.844 31.823 -0.064 0.000 0.670 818 V HN 0.535 nan 8.190 nan 0.000 0.461 819 D N 0.271 120.634 120.400 -0.063 0.000 2.363 819 D HA 0.297 4.746 4.640 -0.317 0.000 0.226 819 D C 1.166 177.431 176.300 -0.058 0.000 1.020 819 D CA 1.051 55.020 54.000 -0.052 0.000 0.892 819 D CB -0.184 40.590 40.800 -0.043 0.000 0.900 819 D HN 0.517 nan 8.370 nan 0.000 0.531 820 G N -0.026 108.730 108.800 -0.073 0.000 2.846 820 G HA2 -0.236 3.533 3.960 -0.317 0.000 0.660 820 G HA3 -0.236 3.533 3.960 -0.317 0.000 0.660 820 G C -0.293 174.554 174.900 -0.089 0.000 1.464 820 G CA -0.676 44.373 45.100 -0.086 0.000 0.891 820 G HN 0.222 nan 8.290 nan 0.000 0.552 821 L N 0.628 121.787 121.223 -0.107 0.000 2.472 821 L HA 0.416 4.566 4.340 -0.317 0.000 0.256 821 L C 1.935 178.754 176.870 -0.085 0.000 1.111 821 L CA -1.165 53.617 54.840 -0.097 0.000 0.800 821 L CB 0.526 42.517 42.059 -0.113 0.000 1.286 821 L HN 0.582 nan 8.230 nan 0.000 0.479 822 K N 0.466 120.798 120.400 -0.114 0.000 2.057 822 K HA -0.068 4.062 4.320 -0.317 0.000 0.207 822 K C 0.137 176.714 176.600 -0.039 0.000 1.049 822 K CA 1.450 57.649 56.287 -0.146 0.000 0.931 822 K CB -0.363 31.884 32.500 -0.421 0.000 0.714 822 K HN 0.428 nan 8.250 nan 0.000 0.440 823 N N 1.082 119.804 118.700 0.036 0.000 2.918 823 N HA 0.053 4.603 4.740 -0.317 0.000 0.270 823 N C 0.413 175.958 175.510 0.057 0.000 1.536 823 N CA -0.116 52.967 53.050 0.055 0.000 0.877 823 N CB 1.459 40.123 38.487 0.295 0.000 1.190 823 N HN -0.028 nan 8.380 nan 0.000 0.492 824 Q N 1.347 121.144 119.800 -0.005 0.000 2.096 824 Q HA -0.053 4.097 4.340 -0.317 0.000 0.204 824 Q C 1.148 177.199 176.000 0.085 0.000 0.982 824 Q CA 1.817 57.642 55.803 0.038 0.000 0.850 824 Q CB 0.214 28.942 28.738 -0.016 0.000 0.901 824 Q HN 0.361 nan 8.270 nan 0.000 0.422 825 K N -0.839 119.527 120.400 -0.058 0.000 2.057 825 K HA -0.135 3.995 4.320 -0.317 0.000 0.207 825 K C 1.852 178.451 176.600 -0.001 0.000 1.049 825 K CA 1.338 57.571 56.287 -0.090 0.000 0.931 825 K CB -0.259 32.097 32.500 -0.241 0.000 0.714 825 K HN 0.203 nan 8.250 nan 0.000 0.440 826 F N 0.169 120.156 119.950 0.062 0.000 2.216 826 F HA -0.130 4.207 4.527 -0.317 0.000 0.300 826 F C 2.126 177.944 175.800 0.031 0.000 1.085 826 F CA 0.546 58.565 58.000 0.031 0.000 1.326 826 F CB -0.809 38.208 39.000 0.029 0.000 1.027 826 F HN -0.025 nan 8.300 nan 0.000 0.497 827 F N 1.392 121.425 119.950 0.137 0.000 2.084 827 F HA -0.192 4.144 4.527 -0.318 0.000 0.296 827 F C 2.167 177.971 175.800 0.008 0.000 1.111 827 F CA 1.727 59.766 58.000 0.064 0.000 1.224 827 F CB -0.476 38.575 39.000 0.084 0.000 0.991 827 F HN -0.157 nan 8.300 nan 0.000 0.471 828 D N 0.330 120.829 120.400 0.166 0.000 2.149 828 D HA -0.235 4.215 4.640 -0.317 0.000 0.198 828 D C 2.119 178.371 176.300 -0.080 0.000 0.990 828 D CA 1.569 55.592 54.000 0.038 0.000 0.839 828 D CB -0.545 40.311 40.800 0.093 0.000 0.948 828 D HN 0.555 nan 8.370 nan 0.000 0.460 829 E N -0.041 120.137 120.200 -0.037 0.000 2.051 829 E HA -0.164 3.996 4.350 -0.317 0.000 0.192 829 E C 2.104 178.627 176.600 -0.128 0.000 0.991 829 E CA 0.418 56.793 56.400 -0.042 0.000 0.799 829 E CB -0.037 29.688 29.700 0.042 0.000 0.748 829 E HN 0.046 nan 8.360 nan 0.000 0.449 830 L N 1.535 122.624 121.223 -0.222 0.000 2.046 830 L HA -0.146 4.004 4.340 -0.317 0.000 0.208 830 L C 2.563 179.157 176.870 -0.459 0.000 1.077 830 L CA 1.778 56.404 54.840 -0.356 0.000 0.747 830 L CB -0.544 41.184 42.059 -0.552 0.000 0.896 830 L HN 0.052 nan 8.230 nan 0.000 0.432 831 R N -0.865 119.260 120.500 -0.626 0.000 2.096 831 R HA -0.212 3.938 4.340 -0.317 0.000 0.235 831 R C 2.348 178.572 176.300 -0.127 0.000 1.127 831 R CA 1.965 57.802 56.100 -0.439 0.000 0.968 831 R CB -0.360 29.675 30.300 -0.442 0.000 0.861 831 R HN 0.453 nan 8.270 nan 0.000 0.440 832 M N 0.474 120.005 119.600 -0.116 0.000 2.117 832 M HA -0.168 4.122 4.480 -0.317 0.000 0.262 832 M C 1.258 177.528 176.300 -0.050 0.000 1.065 832 M CA 1.958 57.233 55.300 -0.042 0.000 1.114 832 M CB -0.155 32.418 32.600 -0.044 0.000 1.361 832 M HN 0.285 nan 8.290 nan 0.000 0.408 833 N N -1.100 117.542 118.700 -0.097 0.000 2.188 833 N HA -0.176 4.374 4.740 -0.317 0.000 0.184 833 N C 1.413 176.768 175.510 -0.259 0.000 1.018 833 N CA 1.381 54.325 53.050 -0.178 0.000 0.858 833 N CB -0.165 38.197 38.487 -0.208 0.000 0.989 833 N HN 0.390 nan 8.380 nan 0.000 0.426 834 Y N 1.217 121.399 120.300 -0.197 0.000 2.293 834 Y HA -0.026 4.333 4.550 -0.318 0.000 0.291 834 Y C 2.074 177.964 175.900 -0.016 0.000 1.137 834 Y CA 0.719 58.756 58.100 -0.106 0.000 1.202 834 Y CB -0.024 38.457 38.460 0.035 0.000 0.990 834 Y HN 0.063 nan 8.280 nan 0.000 0.537 835 I N -0.326 120.340 120.570 0.160 0.000 2.315 835 I HA -0.279 3.701 4.170 -0.317 0.000 0.248 835 I C 2.022 178.194 176.117 0.092 0.000 1.117 835 I CA 1.052 62.481 61.300 0.216 0.000 1.404 835 I CB -0.249 37.917 38.000 0.277 0.000 1.071 835 I HN 0.104 nan 8.210 nan 0.000 0.419 836 K N 0.690 121.073 120.400 -0.028 0.000 2.148 836 K HA -0.126 4.004 4.320 -0.317 0.000 0.204 836 K C 1.880 178.397 176.600 -0.138 0.000 1.050 836 K CA 1.087 57.319 56.287 -0.093 0.000 0.942 836 K CB -0.361 32.060 32.500 -0.133 0.000 0.724 836 K HN 0.332 nan 8.250 nan 0.000 0.446 837 E N 0.840 120.889 120.200 -0.251 0.000 2.106 837 E HA -0.136 4.024 4.350 -0.317 0.000 0.192 837 E C 2.036 178.600 176.600 -0.060 0.000 0.984 837 E CA 0.483 56.682 56.400 -0.335 0.000 0.806 837 E CB -0.255 28.896 29.700 -0.915 0.000 0.750 837 E HN 0.098 nan 8.360 nan 0.000 0.458 838 L N 1.927 123.180 121.223 0.049 0.000 2.056 838 L HA -0.153 3.997 4.340 -0.317 0.000 0.207 838 L C 1.526 178.476 176.870 0.134 0.000 1.078 838 L CA 1.812 56.742 54.840 0.150 0.000 0.749 838 L CB -0.506 41.686 42.059 0.222 0.000 0.901 838 L HN -0.097 nan 8.230 nan 0.000 0.433 839 D N -0.385 120.068 120.400 0.088 0.000 2.116 839 D HA -0.203 4.247 4.640 -0.317 0.000 0.193 839 D C 2.315 178.626 176.300 0.019 0.000 0.998 839 D CA 1.392 55.406 54.000 0.023 0.000 0.836 839 D CB -0.105 40.651 40.800 -0.072 0.000 0.951 839 D HN 0.376 nan 8.370 nan 0.000 0.449 840 R N 0.103 120.602 120.500 -0.001 0.000 2.081 840 R HA 0.002 4.152 4.340 -0.317 0.000 0.235 840 R C 2.586 178.910 176.300 0.041 0.000 1.131 840 R CA 0.664 56.765 56.100 0.002 0.000 0.960 840 R CB -0.247 30.035 30.300 -0.030 0.000 0.856 840 R HN 0.254 nan 8.270 nan 0.000 0.436 841 I N 0.578 121.191 120.570 0.071 0.000 2.315 841 I HA -0.256 3.724 4.170 -0.317 0.000 0.248 841 I C 2.221 178.396 176.117 0.096 0.000 1.117 841 I CA 1.255 62.614 61.300 0.099 0.000 1.404 841 I CB -0.174 37.907 38.000 0.134 0.000 1.071 841 I HN 0.148 nan 8.210 nan 0.000 0.419 842 I N 0.527 121.159 120.570 0.102 0.000 2.252 842 I HA -0.160 3.820 4.170 -0.317 0.000 0.245 842 I C 1.798 177.961 176.117 0.077 0.000 1.102 842 I CA 0.336 61.700 61.300 0.106 0.000 1.385 842 I CB -0.296 37.787 38.000 0.138 0.000 1.064 842 I HN 0.143 nan 8.210 nan 0.000 0.414 853 S N 1.212 116.966 115.700 0.091 0.000 2.353 853 S HA -0.228 4.052 4.470 -0.317 0.000 0.222 853 S C 1.802 176.517 174.600 0.192 0.000 1.035 853 S CA 1.883 60.158 58.200 0.125 0.000 1.025 853 S CB -0.379 62.863 63.200 0.069 0.000 0.902 853 S HN 0.613 nan 8.310 nan 0.000 0.440 854 R N 0.877 121.460 120.500 0.138 0.000 2.096 854 R HA -0.081 4.069 4.340 -0.317 0.000 0.235 854 R C 2.433 178.858 176.300 0.208 0.000 1.127 854 R CA 1.316 57.510 56.100 0.157 0.000 0.968 854 R CB -0.115 30.243 30.300 0.097 0.000 0.861 854 R HN 0.096 nan 8.270 nan 0.000 0.440 855 R N 0.016 120.621 120.500 0.176 0.000 2.075 855 R HA -0.127 4.022 4.340 -0.317 0.000 0.232 855 R C 1.910 178.314 176.300 0.174 0.000 1.126 855 R CA 1.621 57.817 56.100 0.161 0.000 0.963 855 R CB -0.977 29.409 30.300 0.144 0.000 0.858 855 R HN 0.279 nan 8.270 nan 0.000 0.435 856 F N -0.179 119.811 119.950 0.068 0.000 2.171 856 F HA -0.185 4.153 4.527 -0.314 0.000 0.300 856 F C 1.864 177.689 175.800 0.042 0.000 1.090 856 F CA 1.541 59.553 58.000 0.020 0.000 1.293 856 F CB -0.572 38.434 39.000 0.011 0.000 1.013 856 F HN 0.163 nan 8.300 nan 0.000 0.486 857 Y N 1.135 121.482 120.300 0.078 0.000 2.145 857 Y HA -0.241 4.114 4.550 -0.326 0.000 0.286 857 Y C 2.459 178.329 175.900 -0.050 0.000 1.145 857 Y CA 2.171 60.291 58.100 0.032 0.000 1.148 857 Y CB -0.781 37.725 38.460 0.076 0.000 0.981 857 Y HN 0.183 nan 8.280 nan 0.000 0.507 858 Q N -0.065 119.728 119.800 -0.012 0.000 2.030 858 Q HA -0.206 3.944 4.340 -0.317 0.000 0.204 858 Q C 2.326 178.234 176.000 -0.155 0.000 0.986 858 Q CA 2.187 57.934 55.803 -0.093 0.000 0.843 858 Q CB -0.364 28.400 28.738 0.043 0.000 0.904 858 Q HN 0.506 nan 8.270 nan 0.000 0.420 859 L N 0.438 121.577 121.223 -0.140 0.000 2.093 859 L HA -0.154 3.996 4.340 -0.317 0.000 0.208 859 L C 2.739 179.450 176.870 -0.264 0.000 1.085 859 L CA 1.613 56.365 54.840 -0.147 0.000 0.755 859 L CB -1.115 40.875 42.059 -0.116 0.000 0.904 859 L HN 0.432 nan 8.230 nan 0.000 0.435 860 T N -3.398 110.857 114.554 -0.499 0.000 2.904 860 T HA -0.110 4.050 4.350 -0.317 0.000 0.267 860 T C 1.965 176.604 174.700 -0.103 0.000 1.059 860 T CA 0.499 62.261 62.100 -0.563 0.000 1.137 860 T CB -0.093 68.093 68.868 -1.137 0.000 0.879 860 T HN 0.051 nan 8.240 nan 0.000 0.467 861 K N 0.797 121.089 120.400 -0.180 0.000 2.057 861 K HA 0.133 4.263 4.320 -0.317 0.000 0.206 861 K C 2.227 178.780 176.600 -0.078 0.000 1.050 861 K CA 0.710 56.874 56.287 -0.205 0.000 0.935 861 K CB -0.838 31.335 32.500 -0.544 0.000 0.715 861 K HN 0.326 nan 8.250 nan 0.000 0.439 862 L N 1.312 122.484 121.223 -0.085 0.000 2.046 862 L HA -0.103 4.046 4.340 -0.317 0.000 0.208 862 L C 2.133 179.020 176.870 0.029 0.000 1.077 862 L CA 1.363 56.192 54.840 -0.019 0.000 0.747 862 L CB -0.485 41.568 42.059 -0.009 0.000 0.896 862 L HN 0.076 nan 8.230 nan 0.000 0.432 863 L N -0.767 120.456 121.223 -0.000 0.000 2.046 863 L HA -0.234 3.916 4.340 -0.317 0.000 0.208 863 L C 2.219 179.123 176.870 0.056 0.000 1.077 863 L CA 1.382 56.202 54.840 -0.032 0.000 0.747 863 L CB -0.705 41.346 42.059 -0.013 0.000 0.896 863 L HN 0.287 nan 8.230 nan 0.000 0.432 864 D N -0.553 119.943 120.400 0.160 0.000 2.149 864 D HA -0.174 4.276 4.640 -0.317 0.000 0.198 864 D C 2.363 178.801 176.300 0.230 0.000 0.990 864 D CA 1.640 55.811 54.000 0.285 0.000 0.839 864 D CB -0.144 40.884 40.800 0.380 0.000 0.948 864 D HN 0.340 nan 8.370 nan 0.000 0.460 865 S N -0.135 115.641 115.700 0.127 0.000 2.440 865 S HA -0.122 4.158 4.470 -0.317 0.000 0.238 865 S C 2.121 176.778 174.600 0.096 0.000 1.010 865 S CA 0.793 59.048 58.200 0.091 0.000 0.972 865 S CB -0.510 62.719 63.200 0.047 0.000 0.774 865 S HN 0.097 nan 8.310 nan 0.000 0.501 866 V N 1.742 121.713 119.914 0.094 0.000 2.427 866 V HA -0.141 3.789 4.120 -0.317 0.000 0.248 866 V C 2.999 179.130 176.094 0.061 0.000 1.051 866 V CA 1.718 64.069 62.300 0.085 0.000 1.048 866 V CB -0.817 31.040 31.823 0.058 0.000 0.666 866 V HN 0.459 nan 8.190 nan 0.000 0.456 867 Q N -0.366 119.477 119.800 0.072 0.000 2.061 867 Q HA -0.173 3.977 4.340 -0.317 0.000 0.204 867 Q C 0.389 176.452 176.000 0.106 0.000 0.984 867 Q CA 2.124 57.964 55.803 0.061 0.000 0.846 867 Q CB -2.057 26.682 28.738 0.002 0.000 0.902 867 Q HN 0.506 nan 8.270 nan 0.000 0.421 868 P HA -0.091 nan 4.420 nan 0.000 0.218 868 P C 1.414 178.748 177.300 0.057 0.000 1.149 868 P CA 1.021 64.184 63.100 0.105 0.000 0.817 868 P CB -0.124 31.627 31.700 0.085 0.000 0.785 869 I N -0.679 119.914 120.570 0.040 0.000 2.202 869 I HA -0.216 3.764 4.170 -0.317 0.000 0.242 869 I C 2.336 178.439 176.117 -0.024 0.000 1.091 869 I CA 1.421 62.728 61.300 0.012 0.000 1.368 869 I CB -0.976 37.033 38.000 0.015 0.000 1.058 869 I HN -0.099 nan 8.210 nan 0.000 0.410 870 A N 0.825 123.614 122.820 -0.052 0.000 1.940 870 A HA -0.269 3.861 4.320 -0.317 0.000 0.219 870 A C 2.335 179.790 177.584 -0.215 0.000 1.176 870 A CA 1.961 53.886 52.037 -0.187 0.000 0.631 870 A CB -0.563 18.328 19.000 -0.182 0.000 0.814 870 A HN 0.280 nan 8.150 nan 0.000 0.446 871 R N 0.279 120.766 120.500 -0.022 0.000 2.081 871 R HA -0.095 4.055 4.340 -0.317 0.000 0.235 871 R C 1.955 178.316 176.300 0.101 0.000 1.131 871 R CA 2.045 58.199 56.100 0.090 0.000 0.960 871 R CB -0.518 29.845 30.300 0.104 0.000 0.856 871 R HN 0.690 nan 8.270 nan 0.000 0.436 872 E N -0.215 120.026 120.200 0.068 0.000 2.106 872 E HA -0.157 4.002 4.350 -0.317 0.000 0.192 872 E C 1.945 178.624 176.600 0.132 0.000 0.984 872 E CA 1.273 57.730 56.400 0.095 0.000 0.806 872 E CB -0.079 29.658 29.700 0.062 0.000 0.750 872 E HN 0.334 nan 8.360 nan 0.000 0.458 873 L N -0.259 121.003 121.223 0.066 0.000 2.109 873 L HA -0.141 4.009 4.340 -0.317 0.000 0.207 873 L C 2.274 179.272 176.870 0.214 0.000 1.086 873 L CA 1.080 55.977 54.840 0.095 0.000 0.760 873 L CB -0.411 41.625 42.059 -0.038 0.000 0.910 873 L HN 0.207 nan 8.230 nan 0.000 0.437 874 H N -1.171 117.975 119.070 0.128 0.000 2.321 874 H HA -0.234 4.133 4.556 -0.316 0.000 0.300 874 H C 2.347 177.781 175.328 0.176 0.000 1.087 874 H CA 1.236 57.358 56.048 0.123 0.000 1.319 874 H CB 0.280 30.085 29.762 0.072 0.000 1.379 874 H HN 0.196 nan 8.280 nan 0.000 0.501 875 Q N 0.563 120.543 119.800 0.300 0.000 2.084 875 Q HA -0.168 3.982 4.340 -0.317 0.000 0.202 875 Q C 2.033 178.223 176.000 0.316 0.000 0.978 875 Q CA 1.619 57.573 55.803 0.251 0.000 0.844 875 Q CB -0.456 28.392 28.738 0.184 0.000 0.898 875 Q HN 0.507 nan 8.270 nan 0.000 0.426 876 F N 0.107 120.165 119.950 0.180 0.000 2.102 876 F HA -0.101 4.238 4.527 -0.314 0.000 0.298 876 F C 1.930 177.852 175.800 0.204 0.000 1.105 876 F CA 1.698 59.801 58.000 0.172 0.000 1.239 876 F CB -0.612 38.471 39.000 0.138 0.000 0.991 876 F HN 0.139 nan 8.300 nan 0.000 0.474 877 A N 0.054 123.047 122.820 0.290 0.000 1.933 877 A HA -0.206 3.924 4.320 -0.317 0.000 0.218 877 A C 2.119 179.755 177.584 0.086 0.000 1.175 877 A CA 1.622 53.783 52.037 0.208 0.000 0.628 877 A CB -1.600 17.584 19.000 0.307 0.000 0.814 877 A HN 0.596 nan 8.150 nan 0.000 0.444 878 F N 1.338 121.290 119.950 0.003 0.000 2.075 878 F HA -0.177 4.160 4.527 -0.317 0.000 0.297 878 F C 1.817 177.563 175.800 -0.089 0.000 1.113 878 F CA 2.181 60.151 58.000 -0.050 0.000 1.218 878 F CB -0.261 38.734 39.000 -0.008 0.000 0.984 878 F HN 0.230 nan 8.300 nan 0.000 0.472 879 D N 0.542 120.937 120.400 -0.008 0.000 2.149 879 D HA -0.186 4.264 4.640 -0.317 0.000 0.198 879 D C 2.233 178.394 176.300 -0.232 0.000 0.990 879 D CA 1.365 55.286 54.000 -0.132 0.000 0.839 879 D CB -0.681 40.118 40.800 -0.002 0.000 0.948 879 D HN 0.313 nan 8.370 nan 0.000 0.460 880 L N 0.602 121.668 121.223 -0.261 0.000 2.046 880 L HA -0.089 4.061 4.340 -0.317 0.000 0.208 880 L C 2.102 178.921 176.870 -0.084 0.000 1.077 880 L CA 1.205 55.950 54.840 -0.159 0.000 0.747 880 L CB -0.745 41.199 42.059 -0.192 0.000 0.896 880 L HN 0.006 nan 8.230 nan 0.000 0.432 881 L N -0.590 120.426 121.223 -0.345 0.000 2.017 881 L HA -0.187 3.963 4.340 -0.317 0.000 0.208 881 L C 2.343 178.994 176.870 -0.364 0.000 1.073 881 L CA 1.741 56.178 54.840 -0.673 0.000 0.745 881 L CB -0.714 40.819 42.059 -0.876 0.000 0.894 881 L HN 0.223 nan 8.230 nan 0.000 0.432 882 I N 0.575 120.900 120.570 -0.409 0.000 2.315 882 I HA -0.269 3.711 4.170 -0.317 0.000 0.251 882 I C 2.005 178.089 176.117 -0.055 0.000 1.125 882 I CA 1.820 62.949 61.300 -0.285 0.000 1.392 882 I CB -1.281 36.475 38.000 -0.406 0.000 1.065 882 I HN 0.586 nan 8.210 nan 0.000 0.424 883 K N 0.089 120.436 120.400 -0.088 0.000 2.438 883 K HA 0.184 4.314 4.320 -0.317 0.000 0.205 883 K C 1.553 178.075 176.600 -0.131 0.000 1.033 883 K CA 0.440 56.644 56.287 -0.139 0.000 1.089 883 K CB 0.092 32.505 32.500 -0.145 0.000 0.857 883 K HN 0.107 nan 8.250 nan 0.000 0.522 884 S N 2.283 118.021 115.700 0.063 0.000 2.380 884 S HA -0.290 3.990 4.470 -0.317 0.000 0.229 884 S C 2.010 176.685 174.600 0.125 0.000 1.043 884 S CA 1.538 59.847 58.200 0.181 0.000 1.038 884 S CB -1.131 62.266 63.200 0.328 0.000 0.872 884 S HN 0.691 nan 8.310 nan 0.000 0.456 885 H N 0.506 119.605 119.070 0.047 0.000 2.543 885 H HA 0.155 4.521 4.556 -0.317 0.000 0.286 885 H C 1.556 176.905 175.328 0.035 0.000 1.037 885 H CA 1.129 57.199 56.048 0.037 0.000 1.250 885 H CB -0.515 29.256 29.762 0.014 0.000 1.373 885 H HN 0.391 nan 8.280 nan 0.000 0.580 886 M N 1.097 120.474 119.600 -0.371 0.000 2.516 886 M HA 0.055 4.345 4.480 -0.317 0.000 0.259 886 M C 1.736 177.995 176.300 -0.068 0.000 1.146 886 M CA 0.511 55.666 55.300 -0.243 0.000 1.122 886 M CB 0.285 32.686 32.600 -0.330 0.000 1.341 886 M HN 0.277 nan 8.290 nan 0.000 0.478 887 V N -3.601 116.313 119.914 0.001 0.000 3.427 887 V HA 0.319 4.249 4.120 -0.317 0.000 0.305 887 V C 0.617 176.781 176.094 0.117 0.000 1.412 887 V CA -0.110 62.258 62.300 0.113 0.000 1.086 887 V CB -0.286 31.701 31.823 0.274 0.000 0.964 887 V HN 0.419 nan 8.190 nan 0.000 0.439 888 S N -0.546 115.195 115.700 0.068 0.000 3.698 888 S HA -0.135 4.145 4.470 -0.317 0.000 0.338 888 S C 0.208 174.818 174.600 0.015 0.000 1.089 888 S CA 0.762 58.992 58.200 0.050 0.000 0.991 888 S CB -1.881 61.345 63.200 0.044 0.000 0.909 888 S HN 0.719 nan 8.310 nan 0.000 0.485 889 V N 1.628 121.553 119.914 0.018 0.000 2.427 889 V HA 0.338 4.268 4.120 -0.317 0.000 0.286 889 V C 0.219 176.282 176.094 -0.052 0.000 1.034 889 V CA -0.716 61.530 62.300 -0.091 0.000 0.893 889 V CB 1.804 33.536 31.823 -0.152 0.000 0.982 889 V HN 0.342 nan 8.190 nan 0.000 0.452 890 D N 4.312 124.625 120.400 -0.144 0.000 2.249 890 D HA 0.508 4.958 4.640 -0.317 0.000 0.246 890 D C -0.847 175.337 176.300 -0.192 0.000 1.114 890 D CA 0.151 54.108 54.000 -0.072 0.000 0.854 890 D CB 0.912 41.680 40.800 -0.054 0.000 1.132 890 D HN 0.314 nan 8.370 nan 0.000 0.461 891 F N 2.179 122.137 119.950 0.014 0.000 2.449 891 F HA 0.375 4.711 4.527 -0.318 0.000 0.342 891 F C -1.881 173.945 175.800 0.042 0.000 1.127 891 F CA -2.146 55.872 58.000 0.029 0.000 0.975 891 F CB 1.517 40.534 39.000 0.027 0.000 1.146 891 F HN 0.148 nan 8.300 nan 0.000 0.444 892 P HA 0.046 nan 4.420 nan 0.000 0.269 892 P C 0.602 178.005 177.300 0.171 0.000 1.215 892 P CA -0.237 62.956 63.100 0.154 0.000 0.780 892 P CB 0.689 32.472 31.700 0.139 0.000 0.898 893 E N 2.697 122.964 120.200 0.111 0.000 2.033 893 E HA -0.226 3.933 4.350 -0.317 0.000 0.199 893 E C 1.582 178.237 176.600 0.091 0.000 1.011 893 E CA 1.808 58.260 56.400 0.087 0.000 0.815 893 E CB -1.039 28.692 29.700 0.052 0.000 0.755 893 E HN 0.465 nan 8.360 nan 0.000 0.451 894 M N 0.150 119.799 119.600 0.081 0.000 2.080 894 M HA -0.112 4.178 4.480 -0.317 0.000 0.260 894 M C 2.715 179.106 176.300 0.151 0.000 1.068 894 M CA 1.896 57.234 55.300 0.064 0.000 1.109 894 M CB -0.370 32.226 32.600 -0.007 0.000 1.342 894 M HN 0.131 nan 8.290 nan 0.000 0.405 895 M N 0.202 119.962 119.600 0.266 0.000 2.117 895 M HA -0.186 4.103 4.480 -0.317 0.000 0.262 895 M C 2.252 178.725 176.300 0.288 0.000 1.065 895 M CA 2.073 57.636 55.300 0.439 0.000 1.114 895 M CB -0.190 32.720 32.600 0.516 0.000 1.361 895 M HN 0.281 nan 8.290 nan 0.000 0.408 896 A N 0.049 122.988 122.820 0.198 0.000 1.883 896 A HA -0.262 3.868 4.320 -0.317 0.000 0.217 896 A C 1.965 179.572 177.584 0.038 0.000 1.186 896 A CA 2.153 54.218 52.037 0.047 0.000 0.624 896 A CB -1.003 18.020 19.000 0.038 0.000 0.822 896 A HN 0.731 nan 8.150 nan 0.000 0.444 897 E N -0.331 119.911 120.200 0.070 0.000 2.077 897 E HA -0.165 3.994 4.350 -0.317 0.000 0.193 897 E C 1.897 178.546 176.600 0.082 0.000 0.989 897 E CA 1.275 57.709 56.400 0.056 0.000 0.800 897 E CB -0.213 29.514 29.700 0.045 0.000 0.746 897 E HN 0.665 nan 8.360 nan 0.000 0.452 898 I N 0.786 121.438 120.570 0.136 0.000 2.315 898 I HA -0.259 3.721 4.170 -0.317 0.000 0.248 898 I C 2.297 178.518 176.117 0.173 0.000 1.117 898 I CA 0.861 62.270 61.300 0.181 0.000 1.404 898 I CB -0.124 38.069 38.000 0.323 0.000 1.071 898 I HN 0.215 nan 8.210 nan 0.000 0.419 899 I N 0.371 121.037 120.570 0.161 0.000 2.394 899 I HA -0.248 3.732 4.170 -0.317 0.000 0.251 899 I C 2.569 178.766 176.117 0.134 0.000 1.136 899 I CA 1.603 62.981 61.300 0.129 0.000 1.425 899 I CB -0.277 37.752 38.000 0.048 0.000 1.079 899 I HN 0.306 nan 8.210 nan 0.000 0.425 900 S N -0.678 115.070 115.700 0.080 0.000 2.478 900 S HA 0.056 4.336 4.470 -0.317 0.000 0.222 900 S C 1.652 176.306 174.600 0.090 0.000 1.008 900 S CA 0.227 58.477 58.200 0.084 0.000 0.928 900 S CB 0.066 63.275 63.200 0.014 0.000 0.781 900 S HN 0.206 nan 8.310 nan 0.000 0.518 901 V N 0.823 120.785 119.914 0.080 0.000 2.806 901 V HA 0.120 4.050 4.120 -0.317 0.000 0.239 901 V C 2.593 178.739 176.094 0.085 0.000 1.113 901 V CA 0.658 63.000 62.300 0.070 0.000 1.137 901 V CB -0.145 31.711 31.823 0.054 0.000 0.865 901 V HN 0.341 nan 8.190 nan 0.000 0.482 902 Q N -0.176 119.690 119.800 0.110 0.000 2.178 902 Q HA 0.056 4.205 4.340 -0.317 0.000 0.195 902 Q C 2.371 178.431 176.000 0.101 0.000 0.960 902 Q CA 1.076 56.982 55.803 0.172 0.000 0.843 902 Q CB -0.441 28.420 28.738 0.204 0.000 0.927 902 Q HN 0.462 nan 8.270 nan 0.000 0.487 903 V N 2.359 122.289 119.914 0.027 0.000 2.380 903 V HA -0.209 3.721 4.120 -0.317 0.000 0.251 903 V C -0.748 175.256 176.094 -0.151 0.000 1.063 903 V CA 2.094 64.312 62.300 -0.137 0.000 1.055 903 V CB -1.703 30.061 31.823 -0.099 0.000 0.657 903 V HN 0.217 nan 8.190 nan 0.000 0.455 904 P HA -0.116 nan 4.420 nan 0.000 0.220 904 P C 1.523 178.739 177.300 -0.140 0.000 1.148 904 P CA 1.218 64.210 63.100 -0.179 0.000 0.803 904 P CB -0.056 31.603 31.700 -0.069 0.000 0.782 905 K N -0.774 119.575 120.400 -0.085 0.000 2.148 905 K HA -0.045 4.085 4.320 -0.317 0.000 0.204 905 K C 1.932 178.441 176.600 -0.152 0.000 1.050 905 K CA 1.063 57.294 56.287 -0.095 0.000 0.942 905 K CB -0.401 32.066 32.500 -0.055 0.000 0.724 905 K HN 0.213 nan 8.250 nan 0.000 0.446 906 I N 0.802 121.268 120.570 -0.174 0.000 2.277 906 I HA -0.208 3.772 4.170 -0.317 0.000 0.243 906 I C 2.032 178.072 176.117 -0.128 0.000 1.094 906 I CA 0.933 62.129 61.300 -0.174 0.000 1.393 906 I CB -0.171 37.722 38.000 -0.178 0.000 1.078 906 I HN 0.071 nan 8.210 nan 0.000 0.417 907 L N 0.561 121.688 121.223 -0.160 0.000 2.201 907 L HA -0.139 4.011 4.340 -0.317 0.000 0.212 907 L C 2.465 179.252 176.870 -0.139 0.000 1.105 907 L CA 1.416 56.160 54.840 -0.160 0.000 0.775 907 L CB -0.575 41.311 42.059 -0.289 0.000 0.913 907 L HN 0.357 nan 8.230 nan 0.000 0.440 908 S N -1.152 114.466 115.700 -0.137 0.000 2.575 908 S HA 0.198 4.478 4.470 -0.317 0.000 0.215 908 S C 1.491 176.045 174.600 -0.077 0.000 0.966 908 S CA 0.327 58.466 58.200 -0.102 0.000 0.911 908 S CB 0.593 63.736 63.200 -0.096 0.000 0.780 908 S HN 0.516 nan 8.310 nan 0.000 0.514 909 G N 1.594 110.344 108.800 -0.082 0.000 2.157 909 G HA2 -0.282 3.487 3.960 -0.317 0.000 0.248 909 G HA3 -0.282 3.487 3.960 -0.317 0.000 0.248 909 G C 0.732 175.583 174.900 -0.081 0.000 0.979 909 G CA 0.444 45.503 45.100 -0.069 0.000 0.650 909 G HN 0.546 nan 8.290 nan 0.000 0.529 910 K N -0.804 119.537 120.400 -0.099 0.000 2.228 910 K HA 0.303 4.433 4.320 -0.317 0.000 0.202 910 K C 0.779 177.287 176.600 -0.153 0.000 1.051 910 K CA 1.114 57.340 56.287 -0.103 0.000 0.960 910 K CB 0.492 32.939 32.500 -0.087 0.000 0.743 910 K HN 0.306 nan 8.250 nan 0.000 0.458 911 V N 2.060 121.845 119.914 -0.215 0.000 2.487 911 V HA 0.256 4.186 4.120 -0.317 0.000 0.298 911 V C -0.633 175.313 176.094 -0.245 0.000 1.028 911 V CA -0.837 61.260 62.300 -0.338 0.000 0.860 911 V CB 1.687 33.110 31.823 -0.667 0.000 0.991 911 V HN 0.080 nan 8.190 nan 0.000 0.427 912 K N 5.634 125.914 120.400 -0.201 0.000 2.435 912 K HA 0.596 4.726 4.320 -0.317 0.000 0.251 912 K C -2.845 173.671 176.600 -0.141 0.000 0.954 912 K CA -1.842 54.370 56.287 -0.126 0.000 0.820 912 K CB 2.993 35.456 32.500 -0.063 0.000 1.292 912 K HN 0.366 nan 8.250 nan 0.000 0.436 913 P HA 0.232 nan 4.420 nan 0.000 0.276 913 P C -0.637 176.470 177.300 -0.321 0.000 1.244 913 P CA -0.245 62.682 63.100 -0.289 0.000 0.801 913 P CB 0.758 32.171 31.700 -0.478 0.000 1.006 914 I N 2.473 122.867 120.570 -0.293 0.000 2.306 914 I HA 0.233 4.213 4.170 -0.317 0.000 0.288 914 I C 0.135 176.059 176.117 -0.321 0.000 1.036 914 I CA -0.665 60.505 61.300 -0.216 0.000 1.221 914 I CB 0.046 37.967 38.000 -0.132 0.000 1.385 914 I HN 0.272 nan 8.210 nan 0.000 0.472 915 Y N 4.681 124.918 120.300 -0.106 0.000 2.354 915 Y HA 0.256 4.616 4.550 -0.318 0.000 0.322 915 Y C 0.672 176.467 175.900 -0.175 0.000 1.253 915 Y CA -0.287 57.764 58.100 -0.081 0.000 1.272 915 Y CB 0.998 39.465 38.460 0.011 0.000 1.255 915 Y HN 0.405 nan 8.280 nan 0.000 0.500 916 F N -0.821 119.164 119.950 0.058 0.000 2.262 916 F HA -0.023 4.314 4.527 -0.316 0.000 0.292 916 F C 1.202 176.814 175.800 -0.313 0.000 1.081 916 F CA 0.812 58.697 58.000 -0.192 0.000 1.355 916 F CB 0.072 38.818 39.000 -0.423 0.000 1.069 916 F HN 0.481 nan 8.300 nan 0.000 0.506 917 H N 0.000 119.242 119.070 0.286 0.000 2.539 917 H HA 0.000 4.370 4.556 -0.311 0.000 0.296 917 H CA 0.000 56.145 56.048 0.162 0.000 1.023 917 H CB 0.000 29.826 29.762 0.106 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496