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 4pax_1_A DATA FIRST_RESID 662 DATA SEQUENCE KSKLAKPIQD LIKMIFDVES MKKAMVEFEI DLQKMPLGKL SKRQIQSAYS DATA SEQUENCE ILNEVQQAVS DGGSESQILD LSNRFYTLIP HDFGMKKPPL LSNLEYIQAK DATA SEQUENCE VQMLDNLLDI EVAYSLLRGG NEDGDKDPID INYEKLRTDI KVVDKDSEEA DATA SEQUENCE KIIKQYVKNT HAATHNAYDL KVVEIFRIER EGESQRYKPF KQLHNRQLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QADPIGLILL GEVALGNMYE LKNASHITKL PKGKHSVKGL GKTAPDPTAT DATA SEQUENCE TTLDGVEVPL GNGISTGIND TCLLYNEYIV YDVAQVNLKY LLKLKFNYKT 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 662 K HA 0.000 nan 4.320 nan 0.000 0.191 662 K C 0.000 176.592 176.600 -0.013 0.000 0.988 662 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 662 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 663 S N 0.650 116.339 115.700 -0.017 0.000 2.533 663 S HA 0.121 4.589 4.470 -0.003 0.000 0.282 663 S C 0.628 175.208 174.600 -0.033 0.000 1.304 663 S CA 0.333 58.516 58.200 -0.028 0.000 1.063 663 S CB 0.392 63.571 63.200 -0.035 0.000 0.881 663 S HN 0.450 nan 8.310 nan 0.000 0.493 664 K N 2.963 123.338 120.400 -0.042 0.000 2.314 664 K HA 0.172 4.491 4.320 -0.003 0.000 0.198 664 K C 0.078 176.639 176.600 -0.065 0.000 1.045 664 K CA 0.021 56.283 56.287 -0.041 0.000 0.988 664 K CB -0.040 32.443 32.500 -0.028 0.000 0.783 664 K HN 0.390 nan 8.250 nan 0.000 0.484 665 L N 1.425 122.581 121.223 -0.112 0.000 2.483 665 L HA 0.049 4.387 4.340 -0.003 0.000 0.275 665 L C 0.631 177.453 176.870 -0.080 0.000 1.220 665 L CA 0.042 54.787 54.840 -0.157 0.000 0.833 665 L CB -0.111 41.787 42.059 -0.267 0.000 1.102 665 L HN 0.114 nan 8.230 nan 0.000 0.490 666 A N 2.827 125.614 122.820 -0.054 0.000 2.386 666 A HA 0.118 4.437 4.320 -0.003 0.000 0.246 666 A C 1.416 179.006 177.584 0.011 0.000 1.089 666 A CA 0.008 52.043 52.037 -0.003 0.000 0.790 666 A CB -0.034 18.986 19.000 0.034 0.000 1.042 666 A HN 0.854 nan 8.150 nan 0.000 0.497 667 K N 0.450 120.866 120.400 0.026 0.000 2.026 667 K HA -0.094 4.224 4.320 -0.003 0.000 0.208 667 K C -0.934 175.707 176.600 0.069 0.000 1.048 667 K CA 1.912 58.220 56.287 0.035 0.000 0.929 667 K CB -0.955 31.563 32.500 0.030 0.000 0.713 667 K HN 0.518 nan 8.250 nan 0.000 0.439 668 P HA -0.165 nan 4.420 nan 0.000 0.216 668 P C 1.042 178.497 177.300 0.259 0.000 1.150 668 P CA 1.331 64.567 63.100 0.226 0.000 0.843 668 P CB 0.037 31.895 31.700 0.262 0.000 0.787 669 I N -1.269 119.408 120.570 0.179 0.000 2.353 669 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 669 I C 2.484 178.577 176.117 -0.040 0.000 1.119 669 I CA 1.305 62.600 61.300 -0.009 0.000 1.417 669 I CB -0.604 37.365 38.000 -0.051 0.000 1.078 669 I HN -0.008 nan 8.210 nan 0.000 0.421 670 Q N 0.728 120.521 119.800 -0.011 0.000 2.020 670 Q HA -0.227 4.111 4.340 -0.003 0.000 0.202 670 Q C 1.783 177.797 176.000 0.024 0.000 0.982 670 Q CA 1.701 57.503 55.803 -0.002 0.000 0.838 670 Q CB -0.116 28.622 28.738 -0.000 0.000 0.899 670 Q HN 0.437 nan 8.270 nan 0.000 0.423 671 D N 0.506 120.929 120.400 0.038 0.000 2.221 671 D HA -0.152 4.486 4.640 -0.003 0.000 0.204 671 D C 1.754 178.073 176.300 0.032 0.000 0.982 671 D CA 0.680 54.707 54.000 0.046 0.000 0.857 671 D CB -0.081 40.757 40.800 0.064 0.000 0.934 671 D HN 0.117 nan 8.370 nan 0.000 0.475 672 L N 0.403 121.624 121.223 -0.004 0.000 2.044 672 L HA -0.081 4.258 4.340 -0.003 0.000 0.205 672 L C 1.987 178.848 176.870 -0.015 0.000 1.075 672 L CA 1.167 55.962 54.840 -0.076 0.000 0.747 672 L CB -0.265 41.613 42.059 -0.301 0.000 0.903 672 L HN -0.088 nan 8.230 nan 0.000 0.435 673 I N -0.121 120.477 120.570 0.048 0.000 2.226 673 I HA -0.285 3.884 4.170 -0.003 0.000 0.245 673 I C 2.430 178.682 176.117 0.224 0.000 1.100 673 I CA 1.410 62.822 61.300 0.187 0.000 1.374 673 I CB -1.186 36.941 38.000 0.211 0.000 1.057 673 I HN 0.359 nan 8.210 nan 0.000 0.413 674 K N 0.218 120.696 120.400 0.130 0.000 2.097 674 K HA -0.185 4.134 4.320 -0.003 0.000 0.206 674 K C 2.143 178.812 176.600 0.115 0.000 1.049 674 K CA 1.412 57.770 56.287 0.118 0.000 0.933 674 K CB -0.156 32.386 32.500 0.069 0.000 0.717 674 K HN 0.308 nan 8.250 nan 0.000 0.442 675 M N 1.317 120.961 119.600 0.074 0.000 2.200 675 M HA -0.069 4.409 4.480 -0.003 0.000 0.265 675 M C 2.034 178.355 176.300 0.036 0.000 1.066 675 M CA 1.457 56.784 55.300 0.045 0.000 1.127 675 M CB -0.018 32.589 32.600 0.013 0.000 1.379 675 M HN 0.179 nan 8.290 nan 0.000 0.420 676 I N -2.675 117.901 120.570 0.010 0.000 2.761 676 I HA -0.051 4.118 4.170 -0.003 0.000 0.261 676 I C 0.595 176.622 176.117 -0.149 0.000 1.198 676 I CA 0.972 62.224 61.300 -0.079 0.000 1.482 676 I CB -0.427 37.480 38.000 -0.155 0.000 1.100 676 I HN 0.106 nan 8.210 nan 0.000 0.445 677 F N 1.699 121.683 119.950 0.056 0.000 2.641 677 F HA 0.281 4.806 4.527 -0.002 0.000 0.302 677 F C 0.463 176.299 175.800 0.059 0.000 1.098 677 F CA -0.769 57.266 58.000 0.059 0.000 1.318 677 F CB -0.260 38.766 39.000 0.042 0.000 1.035 677 F HN 0.057 nan 8.300 nan 0.000 0.551 678 D N 0.188 120.701 120.400 0.190 0.000 2.358 678 D HA 0.053 4.691 4.640 -0.003 0.000 0.258 678 D C 1.238 177.616 176.300 0.129 0.000 1.223 678 D CA 0.281 54.362 54.000 0.134 0.000 0.886 678 D CB 1.268 42.117 40.800 0.083 0.000 1.120 678 D HN -0.022 nan 8.370 nan 0.000 0.482 679 V N 4.080 124.077 119.914 0.139 0.000 2.407 679 V HA -0.190 3.929 4.120 -0.003 0.000 0.248 679 V C 2.246 178.387 176.094 0.077 0.000 1.055 679 V CA 1.796 64.183 62.300 0.145 0.000 1.049 679 V CB -0.654 31.271 31.823 0.170 0.000 0.662 679 V HN 0.723 nan 8.190 nan 0.000 0.455 680 E N 0.295 120.527 120.200 0.053 0.000 2.118 680 E HA -0.208 4.141 4.350 -0.003 0.000 0.195 680 E C 2.302 178.904 176.600 0.003 0.000 0.992 680 E CA 1.575 57.987 56.400 0.020 0.000 0.804 680 E CB -0.041 29.668 29.700 0.014 0.000 0.741 680 E HN 0.619 nan 8.360 nan 0.000 0.458 681 S N 0.281 115.990 115.700 0.014 0.000 2.383 681 S HA -0.117 4.352 4.470 -0.003 0.000 0.227 681 S C 1.909 176.503 174.600 -0.008 0.000 1.026 681 S CA 1.162 59.361 58.200 -0.002 0.000 0.981 681 S CB -0.126 63.082 63.200 0.013 0.000 0.818 681 S HN 0.318 nan 8.310 nan 0.000 0.472 682 M N 1.284 120.894 119.600 0.016 0.000 2.117 682 M HA -0.144 4.335 4.480 -0.003 0.000 0.262 682 M C 2.042 178.323 176.300 -0.032 0.000 1.065 682 M CA 1.444 56.749 55.300 0.007 0.000 1.114 682 M CB -0.545 32.072 32.600 0.028 0.000 1.361 682 M HN 0.208 nan 8.290 nan 0.000 0.408 683 K N 0.386 120.760 120.400 -0.043 0.000 2.062 683 K HA -0.131 4.188 4.320 -0.003 0.000 0.205 683 K C 2.060 178.611 176.600 -0.081 0.000 1.051 683 K CA 1.028 57.275 56.287 -0.066 0.000 0.941 683 K CB -0.314 32.151 32.500 -0.058 0.000 0.719 683 K HN 0.280 nan 8.250 nan 0.000 0.440 684 K N 1.414 121.767 120.400 -0.080 0.000 2.074 684 K HA -0.193 4.125 4.320 -0.003 0.000 0.209 684 K C 2.179 178.673 176.600 -0.177 0.000 1.048 684 K CA 1.455 57.676 56.287 -0.111 0.000 0.926 684 K CB -0.157 32.286 32.500 -0.095 0.000 0.713 684 K HN 0.134 nan 8.250 nan 0.000 0.444 685 A N 1.341 124.056 122.820 -0.176 0.000 1.883 685 A HA -0.183 4.136 4.320 -0.003 0.000 0.217 685 A C 2.173 179.535 177.584 -0.370 0.000 1.186 685 A CA 1.962 53.811 52.037 -0.313 0.000 0.624 685 A CB -0.520 18.409 19.000 -0.118 0.000 0.822 685 A HN 0.395 nan 8.150 nan 0.000 0.444 686 M N -0.754 118.794 119.600 -0.087 0.000 2.213 686 M HA -0.113 4.366 4.480 -0.003 0.000 0.263 686 M C 1.993 178.249 176.300 -0.074 0.000 1.062 686 M CA 1.105 56.421 55.300 0.026 0.000 1.105 686 M CB -0.354 32.239 32.600 -0.011 0.000 1.385 686 M HN 0.251 nan 8.290 nan 0.000 0.417 687 V N 0.214 120.045 119.914 -0.138 0.000 2.548 687 V HA -0.197 3.921 4.120 -0.003 0.000 0.249 687 V C 1.939 177.936 176.094 -0.161 0.000 1.055 687 V CA 1.670 63.888 62.300 -0.137 0.000 1.065 687 V CB -0.552 31.198 31.823 -0.121 0.000 0.681 687 V HN 0.464 nan 8.190 nan 0.000 0.462 688 E N -0.494 119.544 120.200 -0.269 0.000 2.204 688 E HA -0.135 4.214 4.350 -0.003 0.000 0.194 688 E C 1.764 178.200 176.600 -0.274 0.000 0.989 688 E CA 1.021 57.229 56.400 -0.319 0.000 0.824 688 E CB -0.060 29.355 29.700 -0.474 0.000 0.756 688 E HN 0.588 nan 8.360 nan 0.000 0.477 689 F N 0.812 120.707 119.950 -0.092 0.000 2.811 689 F HA 0.086 4.611 4.527 -0.003 0.000 0.301 689 F C 0.424 176.173 175.800 -0.084 0.000 1.151 689 F CA 0.479 58.434 58.000 -0.075 0.000 1.412 689 F CB -0.049 38.889 39.000 -0.104 0.000 1.113 689 F HN -0.088 nan 8.300 nan 0.000 0.579 690 E N -0.883 119.319 120.200 0.003 0.000 2.957 690 E HA -0.238 4.110 4.350 -0.003 0.000 0.287 690 E C -0.116 176.276 176.600 -0.345 0.000 0.976 690 E CA 0.018 56.350 56.400 -0.112 0.000 0.907 690 E CB -2.161 27.550 29.700 0.017 0.000 1.456 690 E HN 0.235 nan 8.360 nan 0.000 0.421 691 I N 1.437 121.815 120.570 -0.320 0.000 2.638 691 I HA 0.031 4.199 4.170 -0.003 0.000 0.286 691 I C 0.822 176.785 176.117 -0.258 0.000 1.088 691 I CA 0.161 61.223 61.300 -0.396 0.000 1.397 691 I CB 0.419 38.263 38.000 -0.261 0.000 1.414 691 I HN -0.041 nan 8.210 nan 0.000 0.566 692 D N 5.512 125.775 120.400 -0.229 0.000 2.365 692 D HA 0.141 4.780 4.640 -0.003 0.000 0.237 692 D C 0.776 177.003 176.300 -0.122 0.000 1.190 692 D CA 0.119 54.028 54.000 -0.153 0.000 0.867 692 D CB 0.684 41.411 40.800 -0.123 0.000 1.050 692 D HN 0.424 nan 8.370 nan 0.000 0.491 693 L N 2.735 123.894 121.223 -0.108 0.000 2.465 693 L HA -0.114 4.225 4.340 -0.003 0.000 0.224 693 L C 2.053 178.879 176.870 -0.074 0.000 1.145 693 L CA 0.494 55.277 54.840 -0.094 0.000 0.834 693 L CB 0.040 42.046 42.059 -0.087 0.000 0.944 693 L HN 0.386 nan 8.230 nan 0.000 0.451 694 Q N -0.012 119.749 119.800 -0.066 0.000 2.062 694 Q HA -0.090 4.249 4.340 -0.003 0.000 0.196 694 Q C 2.073 178.045 176.000 -0.047 0.000 0.967 694 Q CA 1.108 56.881 55.803 -0.049 0.000 0.832 694 Q CB -0.041 28.671 28.738 -0.042 0.000 0.899 694 Q HN 0.317 nan 8.270 nan 0.000 0.442 695 K N -0.569 119.800 120.400 -0.052 0.000 2.243 695 K HA 0.132 4.450 4.320 -0.003 0.000 0.201 695 K C 0.701 177.269 176.600 -0.054 0.000 1.051 695 K CA 0.303 56.563 56.287 -0.045 0.000 0.970 695 K CB 0.429 32.904 32.500 -0.042 0.000 0.755 695 K HN 0.145 nan 8.250 nan 0.000 0.465 696 M N 2.356 121.913 119.600 -0.072 0.000 2.066 696 M HA 0.232 4.710 4.480 -0.003 0.000 0.264 696 M C -2.633 173.610 176.300 -0.095 0.000 0.886 696 M CA -2.082 53.168 55.300 -0.084 0.000 0.810 696 M CB 1.526 34.063 32.600 -0.104 0.000 1.451 696 M HN -0.205 nan 8.290 nan 0.000 0.373 697 P HA 0.129 nan 4.420 nan 0.000 0.274 697 P C 1.040 178.246 177.300 -0.158 0.000 1.246 697 P CA -0.421 62.617 63.100 -0.102 0.000 0.795 697 P CB 1.419 33.080 31.700 -0.065 0.000 1.006 698 L N 1.016 122.087 121.223 -0.254 0.000 2.051 698 L HA -0.185 4.153 4.340 -0.003 0.000 0.214 698 L C 2.488 179.089 176.870 -0.449 0.000 1.076 698 L CA 2.335 56.884 54.840 -0.485 0.000 0.758 698 L CB -1.234 40.290 42.059 -0.892 0.000 0.890 698 L HN 0.586 nan 8.230 nan 0.000 0.433 699 G N -1.275 107.390 108.800 -0.224 0.000 2.776 699 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.209 699 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.209 699 G C 1.539 176.457 174.900 0.030 0.000 1.145 699 G CA 0.120 45.255 45.100 0.059 0.000 0.791 699 G HN 0.294 nan 8.290 nan 0.000 0.530 700 K N -0.137 120.244 120.400 -0.031 0.000 2.323 700 K HA 0.230 4.548 4.320 -0.003 0.000 0.197 700 K C 0.665 177.250 176.600 -0.026 0.000 1.043 700 K CA -0.372 55.902 56.287 -0.022 0.000 0.997 700 K CB -0.072 32.405 32.500 -0.040 0.000 0.807 700 K HN 0.201 nan 8.250 nan 0.000 0.497 701 L N 2.889 124.087 121.223 -0.042 0.000 2.559 701 L HA -0.041 4.298 4.340 -0.003 0.000 0.274 701 L C 0.092 176.961 176.870 -0.002 0.000 1.205 701 L CA -0.028 54.789 54.840 -0.038 0.000 0.907 701 L CB 0.494 42.521 42.059 -0.053 0.000 1.153 701 L HN 0.215 nan 8.230 nan 0.000 0.490 702 S N 1.672 117.367 115.700 -0.008 0.000 2.599 702 S HA 0.424 4.893 4.470 -0.003 0.000 0.287 702 S C 0.325 174.932 174.600 0.011 0.000 1.105 702 S CA -1.095 57.111 58.200 0.010 0.000 0.899 702 S CB 2.201 65.407 63.200 0.009 0.000 1.100 702 S HN 0.540 nan 8.310 nan 0.000 0.482 703 K N 0.567 120.983 120.400 0.026 0.000 2.097 703 K HA -0.040 4.279 4.320 -0.003 0.000 0.205 703 K C 2.082 178.707 176.600 0.042 0.000 1.050 703 K CA 1.245 57.555 56.287 0.038 0.000 0.938 703 K CB -0.183 32.342 32.500 0.043 0.000 0.718 703 K HN 0.545 nan 8.250 nan 0.000 0.442 704 R N 0.830 121.348 120.500 0.031 0.000 2.083 704 R HA -0.167 4.171 4.340 -0.003 0.000 0.237 704 R C 2.393 178.708 176.300 0.025 0.000 1.137 704 R CA 1.556 57.674 56.100 0.031 0.000 0.951 704 R CB -0.391 29.922 30.300 0.022 0.000 0.851 704 R HN 0.286 nan 8.270 nan 0.000 0.434 705 Q N 0.830 120.633 119.800 0.005 0.000 2.096 705 Q HA -0.188 4.150 4.340 -0.003 0.000 0.204 705 Q C 1.977 177.958 176.000 -0.032 0.000 0.982 705 Q CA 1.740 57.531 55.803 -0.020 0.000 0.850 705 Q CB -0.061 28.653 28.738 -0.040 0.000 0.901 705 Q HN 0.419 nan 8.270 nan 0.000 0.422 706 I N 0.414 120.969 120.570 -0.025 0.000 2.439 706 I HA -0.265 3.904 4.170 -0.003 0.000 0.251 706 I C 2.489 178.638 176.117 0.052 0.000 1.139 706 I CA 0.962 62.225 61.300 -0.061 0.000 1.438 706 I CB -0.196 37.774 38.000 -0.050 0.000 1.085 706 I HN 0.286 nan 8.210 nan 0.000 0.427 707 Q N 0.357 120.243 119.800 0.144 0.000 2.050 707 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 707 Q C 2.458 178.565 176.000 0.178 0.000 0.980 707 Q CA 2.073 58.010 55.803 0.223 0.000 0.840 707 Q CB -0.128 28.686 28.738 0.127 0.000 0.898 707 Q HN 0.438 nan 8.270 nan 0.000 0.424 708 S N 0.915 116.673 115.700 0.095 0.000 2.368 708 S HA -0.182 4.286 4.470 -0.003 0.000 0.225 708 S C 2.084 176.740 174.600 0.093 0.000 1.030 708 S CA 1.032 59.278 58.200 0.077 0.000 0.999 708 S CB -0.352 62.871 63.200 0.038 0.000 0.844 708 S HN 0.496 nan 8.310 nan 0.000 0.459 709 A N 0.567 123.422 122.820 0.059 0.000 1.933 709 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 709 A C 1.913 179.595 177.584 0.163 0.000 1.175 709 A CA 1.349 53.448 52.037 0.104 0.000 0.628 709 A CB -0.877 18.105 19.000 -0.029 0.000 0.814 709 A HN 0.499 nan 8.150 nan 0.000 0.444 710 Y N 0.563 120.918 120.300 0.092 0.000 2.145 710 Y HA -0.156 4.392 4.550 -0.003 0.000 0.286 710 Y C 3.073 178.993 175.900 0.033 0.000 1.145 710 Y CA 1.421 59.554 58.100 0.054 0.000 1.148 710 Y CB -0.629 37.858 38.460 0.045 0.000 0.981 710 Y HN 0.286 nan 8.280 nan 0.000 0.507 711 S N 0.091 115.917 115.700 0.209 0.000 2.370 711 S HA -0.201 4.267 4.470 -0.003 0.000 0.226 711 S C 2.107 176.755 174.600 0.080 0.000 1.033 711 S CA 1.607 59.876 58.200 0.115 0.000 1.011 711 S CB -0.580 62.674 63.200 0.089 0.000 0.852 711 S HN 0.356 nan 8.310 nan 0.000 0.457 712 I N 1.203 121.830 120.570 0.094 0.000 2.179 712 I HA -0.170 3.999 4.170 -0.003 0.000 0.242 712 I C 2.021 178.133 176.117 -0.008 0.000 1.088 712 I CA 1.088 62.429 61.300 0.067 0.000 1.357 712 I CB -0.331 37.755 38.000 0.143 0.000 1.051 712 I HN 0.225 nan 8.210 nan 0.000 0.409 713 L N 0.511 121.711 121.223 -0.038 0.000 2.191 713 L HA -0.228 4.111 4.340 -0.003 0.000 0.212 713 L C 2.280 179.103 176.870 -0.077 0.000 1.103 713 L CA 1.109 55.856 54.840 -0.156 0.000 0.769 713 L CB -0.677 41.272 42.059 -0.184 0.000 0.908 713 L HN 0.365 nan 8.230 nan 0.000 0.438 714 N N 0.297 118.993 118.700 -0.006 0.000 2.135 714 N HA -0.182 4.557 4.740 -0.003 0.000 0.186 714 N C 1.735 177.236 175.510 -0.016 0.000 1.027 714 N CA 1.397 54.446 53.050 -0.001 0.000 0.849 714 N CB 0.094 38.599 38.487 0.030 0.000 1.002 714 N HN 0.274 nan 8.380 nan 0.000 0.425 715 E N -0.315 119.879 120.200 -0.009 0.000 2.031 715 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 715 E C 1.873 178.457 176.600 -0.027 0.000 0.994 715 E CA 1.045 57.438 56.400 -0.011 0.000 0.800 715 E CB -0.282 29.418 29.700 -0.001 0.000 0.752 715 E HN 0.135 nan 8.360 nan 0.000 0.447 716 V N 1.740 121.625 119.914 -0.048 0.000 2.392 716 V HA -0.273 3.845 4.120 -0.003 0.000 0.249 716 V C 2.469 178.526 176.094 -0.062 0.000 1.059 716 V CA 1.952 64.214 62.300 -0.062 0.000 1.051 716 V CB -0.203 31.558 31.823 -0.104 0.000 0.658 716 V HN 0.328 nan 8.190 nan 0.000 0.455 717 Q N -0.906 118.852 119.800 -0.070 0.000 2.079 717 Q HA -0.235 4.103 4.340 -0.003 0.000 0.200 717 Q C 2.238 178.212 176.000 -0.044 0.000 0.974 717 Q CA 1.821 57.585 55.803 -0.066 0.000 0.840 717 Q CB -0.338 28.353 28.738 -0.078 0.000 0.898 717 Q HN 0.612 nan 8.270 nan 0.000 0.430 718 Q N -0.067 119.713 119.800 -0.033 0.000 2.084 718 Q HA -0.058 4.280 4.340 -0.003 0.000 0.202 718 Q C 1.957 177.947 176.000 -0.016 0.000 0.978 718 Q CA 1.608 57.398 55.803 -0.020 0.000 0.844 718 Q CB -0.372 28.358 28.738 -0.013 0.000 0.898 718 Q HN 0.481 nan 8.270 nan 0.000 0.426 719 A N -0.136 122.673 122.820 -0.018 0.000 1.933 719 A HA -0.109 4.210 4.320 -0.003 0.000 0.218 719 A C 2.391 179.966 177.584 -0.015 0.000 1.175 719 A CA 1.420 53.448 52.037 -0.014 0.000 0.628 719 A CB -0.518 18.473 19.000 -0.015 0.000 0.814 719 A HN 0.216 nan 8.150 nan 0.000 0.444 720 V N -0.321 119.580 119.914 -0.021 0.000 2.270 720 V HA -0.196 3.922 4.120 -0.003 0.000 0.245 720 V C 2.803 178.889 176.094 -0.014 0.000 1.043 720 V CA 2.288 64.577 62.300 -0.019 0.000 1.014 720 V CB -0.823 30.985 31.823 -0.025 0.000 0.645 720 V HN 0.557 nan 8.190 nan 0.000 0.447 721 S N 0.210 115.902 115.700 -0.015 0.000 2.359 721 S HA -0.238 4.231 4.470 -0.003 0.000 0.224 721 S C 1.475 176.073 174.600 -0.003 0.000 1.035 721 S CA 1.983 60.178 58.200 -0.008 0.000 1.018 721 S CB -0.409 62.786 63.200 -0.008 0.000 0.876 721 S HN 0.678 nan 8.310 nan 0.000 0.448 722 D N 0.159 120.556 120.400 -0.004 0.000 2.328 722 D HA 0.340 4.978 4.640 -0.003 0.000 0.226 722 D C 0.893 177.192 176.300 -0.002 0.000 1.066 722 D CA 0.454 54.453 54.000 -0.001 0.000 0.861 722 D CB -0.012 40.788 40.800 -0.000 0.000 0.912 722 D HN 0.407 nan 8.370 nan 0.000 0.521 723 G N 0.562 109.360 108.800 -0.004 0.000 2.324 723 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.292 723 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.292 723 G C 0.609 175.508 174.900 -0.003 0.000 1.079 723 G CA -0.208 44.890 45.100 -0.004 0.000 1.026 723 G HN 0.499 nan 8.290 nan 0.000 0.506 724 G N -0.301 108.497 108.800 -0.005 0.000 2.572 724 G HA2 0.567 4.526 3.960 -0.003 0.000 0.261 724 G HA3 0.567 4.526 3.960 -0.003 0.000 0.261 724 G C 0.677 175.575 174.900 -0.003 0.000 1.197 724 G CA 0.438 45.536 45.100 -0.003 0.000 0.870 724 G HN 0.886 nan 8.290 nan 0.000 0.548 725 S N -0.487 115.212 115.700 -0.001 0.000 2.558 725 S HA -0.009 4.459 4.470 -0.003 0.000 0.287 725 S C 1.390 175.989 174.600 -0.002 0.000 1.321 725 S CA 0.050 58.250 58.200 -0.001 0.000 1.048 725 S CB 0.923 64.124 63.200 0.001 0.000 0.844 725 S HN 0.700 nan 8.310 nan 0.000 0.512 726 E N 1.482 121.681 120.200 -0.002 0.000 2.204 726 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 726 E C 2.170 178.771 176.600 0.001 0.000 0.989 726 E CA 1.166 57.564 56.400 -0.002 0.000 0.824 726 E CB -0.031 29.667 29.700 -0.004 0.000 0.756 726 E HN 0.710 nan 8.360 nan 0.000 0.477 727 S N 0.221 115.923 115.700 0.003 0.000 2.402 727 S HA -0.259 4.209 4.470 -0.003 0.000 0.229 727 S C 2.100 176.706 174.600 0.009 0.000 1.021 727 S CA 1.218 59.422 58.200 0.007 0.000 0.974 727 S CB -0.133 63.071 63.200 0.007 0.000 0.800 727 S HN 0.160 nan 8.310 nan 0.000 0.484 728 Q N 1.627 121.431 119.800 0.005 0.000 2.046 728 Q HA 0.060 4.398 4.340 -0.003 0.000 0.200 728 Q C 1.953 177.955 176.000 0.004 0.000 0.975 728 Q CA 1.967 57.773 55.803 0.005 0.000 0.836 728 Q CB -0.672 28.067 28.738 0.002 0.000 0.896 728 Q HN 0.721 nan 8.270 nan 0.000 0.428 729 I N 0.140 120.710 120.570 -0.001 0.000 2.361 729 I HA -0.214 3.955 4.170 -0.003 0.000 0.251 729 I C 2.022 178.143 176.117 0.006 0.000 1.133 729 I CA 0.559 61.856 61.300 -0.005 0.000 1.413 729 I CB -0.321 37.673 38.000 -0.009 0.000 1.073 729 I HN 0.299 nan 8.210 nan 0.000 0.424 730 L N 1.067 122.299 121.223 0.015 0.000 2.072 730 L HA -0.193 4.146 4.340 -0.003 0.000 0.205 730 L C 1.962 178.858 176.870 0.043 0.000 1.079 730 L CA 2.023 56.882 54.840 0.031 0.000 0.752 730 L CB -0.744 41.330 42.059 0.025 0.000 0.906 730 L HN 0.180 nan 8.230 nan 0.000 0.436 731 D N -0.841 119.578 120.400 0.032 0.000 2.097 731 D HA -0.198 4.440 4.640 -0.003 0.000 0.197 731 D C 2.201 178.526 176.300 0.041 0.000 0.984 731 D CA 1.561 55.583 54.000 0.037 0.000 0.826 731 D CB -0.124 40.692 40.800 0.026 0.000 0.973 731 D HN 0.399 nan 8.370 nan 0.000 0.460 732 L N 0.020 121.259 121.223 0.026 0.000 2.042 732 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 732 L C 2.627 179.513 176.870 0.027 0.000 1.076 732 L CA 1.190 56.042 54.840 0.021 0.000 0.749 732 L CB -0.432 41.622 42.059 -0.007 0.000 0.893 732 L HN 0.027 nan 8.230 nan 0.000 0.432 733 S N -0.103 115.608 115.700 0.017 0.000 2.370 733 S HA -0.159 4.310 4.470 -0.003 0.000 0.226 733 S C 1.728 176.403 174.600 0.125 0.000 1.033 733 S CA 1.372 59.578 58.200 0.010 0.000 1.011 733 S CB -0.383 62.870 63.200 0.087 0.000 0.852 733 S HN 0.448 nan 8.310 nan 0.000 0.457 734 N N 1.251 120.046 118.700 0.158 0.000 2.166 734 N HA -0.010 4.729 4.740 -0.003 0.000 0.186 734 N C 1.718 177.315 175.510 0.145 0.000 1.019 734 N CA 0.838 54.000 53.050 0.187 0.000 0.856 734 N CB -0.238 38.322 38.487 0.123 0.000 0.993 734 N HN 0.410 nan 8.380 nan 0.000 0.426 735 R N -0.478 120.082 120.500 0.101 0.000 2.092 735 R HA -0.033 4.306 4.340 -0.003 0.000 0.231 735 R C 1.947 178.286 176.300 0.066 0.000 1.119 735 R CA 0.653 56.798 56.100 0.075 0.000 0.970 735 R CB -0.431 29.906 30.300 0.061 0.000 0.864 735 R HN 0.204 nan 8.270 nan 0.000 0.440 736 F N 0.483 120.382 119.950 -0.085 0.000 2.113 736 F HA -0.201 4.324 4.527 -0.003 0.000 0.297 736 F C 1.621 177.363 175.800 -0.097 0.000 1.103 736 F CA 1.360 59.264 58.000 -0.161 0.000 1.248 736 F CB -0.217 38.585 39.000 -0.331 0.000 0.999 736 F HN -0.088 nan 8.300 nan 0.000 0.475 737 Y N 0.051 120.385 120.300 0.056 0.000 2.497 737 Y HA -0.089 4.459 4.550 -0.003 0.000 0.292 737 Y C 2.548 178.433 175.900 -0.026 0.000 1.137 737 Y CA 1.401 59.504 58.100 0.005 0.000 1.285 737 Y CB -1.306 37.224 38.460 0.117 0.000 0.991 737 Y HN 0.029 nan 8.280 nan 0.000 0.556 738 T N -0.621 113.996 114.554 0.105 0.000 3.035 738 T HA -0.027 4.321 4.350 -0.003 0.000 0.259 738 T C 1.842 176.528 174.700 -0.023 0.000 1.078 738 T CA 0.408 62.537 62.100 0.048 0.000 1.132 738 T CB -0.202 68.697 68.868 0.052 0.000 0.900 738 T HN 0.108 nan 8.240 nan 0.000 0.480 739 L N 0.908 122.076 121.223 -0.091 0.000 2.068 739 L HA 0.277 4.616 4.340 -0.003 0.000 0.204 739 L C 0.278 177.039 176.870 -0.182 0.000 1.076 739 L CA 1.487 56.245 54.840 -0.137 0.000 0.753 739 L CB 0.070 42.024 42.059 -0.176 0.000 0.910 739 L HN 0.130 nan 8.230 nan 0.000 0.439 740 I N 1.067 121.467 120.570 -0.283 0.000 2.428 740 I HA 0.306 4.474 4.170 -0.003 0.000 0.279 740 I C -2.362 173.759 176.117 0.007 0.000 1.040 740 I CA -1.993 59.175 61.300 -0.220 0.000 1.171 740 I CB 0.515 38.294 38.000 -0.368 0.000 1.312 740 I HN -0.006 nan 8.210 nan 0.000 0.470 741 P HA 0.124 nan 4.420 nan 0.000 0.267 741 P C -0.617 176.689 177.300 0.011 0.000 1.209 741 P CA 0.564 63.693 63.100 0.048 0.000 0.763 741 P CB 0.304 31.989 31.700 -0.023 0.000 0.816 742 H N 1.044 120.032 119.070 -0.137 0.000 2.595 742 H HA 0.539 5.094 4.556 -0.002 0.000 0.346 742 H C -0.427 174.615 175.328 -0.476 0.000 1.181 742 H CA -0.213 55.619 56.048 -0.360 0.000 1.242 742 H CB 1.011 30.418 29.762 -0.592 0.000 1.652 742 H HN 0.249 nan 8.280 nan 0.000 0.548 743 D N 1.362 121.470 120.400 -0.487 0.000 2.473 743 D HA 0.127 4.765 4.640 -0.003 0.000 0.253 743 D C -0.882 175.189 176.300 -0.382 0.000 1.233 743 D CA -0.422 53.379 54.000 -0.332 0.000 0.908 743 D CB 0.131 40.820 40.800 -0.185 0.000 1.170 743 D HN 0.312 nan 8.370 nan 0.000 0.558 744 F N 2.207 122.163 119.950 0.010 0.000 2.645 744 F HA 0.371 4.897 4.527 -0.001 0.000 0.300 744 F C 1.916 177.709 175.800 -0.012 0.000 1.115 744 F CA 0.207 58.209 58.000 0.003 0.000 1.355 744 F CB 0.195 39.176 39.000 -0.030 0.000 1.026 744 F HN 0.598 nan 8.300 nan 0.000 0.536 745 G N 1.057 109.915 108.800 0.096 0.000 2.591 745 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.298 745 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.298 745 G C 0.742 175.678 174.900 0.060 0.000 1.195 745 G CA 0.454 45.589 45.100 0.057 0.000 0.989 745 G HN 0.117 nan 8.290 nan 0.000 0.551 746 M N 2.434 122.060 119.600 0.044 0.000 2.505 746 M HA 0.296 4.774 4.480 -0.003 0.000 0.230 746 M C 0.942 177.255 176.300 0.022 0.000 1.153 746 M CA 0.671 55.987 55.300 0.027 0.000 0.997 746 M CB -0.280 32.328 32.600 0.013 0.000 1.606 746 M HN 0.558 nan 8.290 nan 0.000 0.481 747 K N -1.078 119.346 120.400 0.041 0.000 2.166 747 K HA 0.508 4.827 4.320 -0.003 0.000 0.245 747 K C -0.499 176.082 176.600 -0.031 0.000 0.967 747 K CA -1.006 55.280 56.287 -0.002 0.000 0.863 747 K CB 1.307 33.797 32.500 -0.016 0.000 1.107 747 K HN -0.273 nan 8.250 nan 0.000 0.436 748 K N 2.191 122.533 120.400 -0.097 0.000 2.326 748 K HA 0.191 4.509 4.320 -0.003 0.000 0.275 748 K C -2.187 174.216 176.600 -0.328 0.000 1.018 748 K CA -1.897 54.305 56.287 -0.141 0.000 0.962 748 K CB 0.421 32.847 32.500 -0.124 0.000 0.953 748 K HN 0.637 nan 8.250 nan 0.000 0.475 749 P HA 0.117 nan 4.420 nan 0.000 0.271 749 P C -2.351 174.577 177.300 -0.619 0.000 1.233 749 P CA -1.060 61.524 63.100 -0.859 0.000 0.764 749 P CB -0.094 31.335 31.700 -0.451 0.000 0.825 750 P HA 0.163 nan 4.420 nan 0.000 0.271 750 P C 0.022 177.222 177.300 -0.167 0.000 1.216 750 P CA -0.041 62.773 63.100 -0.476 0.000 0.776 750 P CB 0.964 32.212 31.700 -0.754 0.000 0.881 751 L N 2.694 123.859 121.223 -0.097 0.000 2.417 751 L HA 0.189 4.527 4.340 -0.003 0.000 0.268 751 L C 1.320 178.215 176.870 0.042 0.000 1.158 751 L CA -0.699 54.165 54.840 0.041 0.000 0.819 751 L CB 0.097 42.159 42.059 0.005 0.000 1.112 751 L HN 0.263 nan 8.230 nan 0.000 0.458 752 L N 2.779 124.045 121.223 0.073 0.000 2.511 752 L HA 0.023 4.362 4.340 -0.003 0.000 0.239 752 L C 0.923 177.798 176.870 0.007 0.000 1.400 752 L CA 0.088 54.962 54.840 0.056 0.000 1.226 752 L CB -0.588 41.385 42.059 -0.143 0.000 1.475 752 L HN 0.793 nan 8.230 nan 0.000 0.428 753 S N -2.050 113.659 115.700 0.016 0.000 2.603 753 S HA 0.048 4.517 4.470 -0.003 0.000 0.232 753 S C 0.552 175.149 174.600 -0.004 0.000 1.016 753 S CA -0.571 57.624 58.200 -0.008 0.000 0.976 753 S CB 0.170 63.359 63.200 -0.020 0.000 0.921 753 S HN 0.558 nan 8.310 nan 0.000 0.516 754 N N 1.745 120.458 118.700 0.022 0.000 2.424 754 N HA 0.309 5.048 4.740 -0.003 0.000 0.271 754 N C 0.655 176.188 175.510 0.037 0.000 0.985 754 N CA -0.350 52.717 53.050 0.027 0.000 0.921 754 N CB 1.251 39.758 38.487 0.032 0.000 1.149 754 N HN 0.191 nan 8.380 nan 0.000 0.492 755 L N 2.797 124.024 121.223 0.006 0.000 2.187 755 L HA -0.153 4.186 4.340 -0.003 0.000 0.213 755 L C 1.893 178.755 176.870 -0.014 0.000 1.100 755 L CA 1.245 56.076 54.840 -0.016 0.000 0.765 755 L CB -0.096 41.952 42.059 -0.020 0.000 0.904 755 L HN 0.639 nan 8.230 nan 0.000 0.437 756 E N -0.999 119.214 120.200 0.021 0.000 2.112 756 E HA -0.215 4.134 4.350 -0.003 0.000 0.190 756 E C 1.961 178.589 176.600 0.047 0.000 0.979 756 E CA 0.874 57.289 56.400 0.026 0.000 0.814 756 E CB -0.118 29.609 29.700 0.045 0.000 0.762 756 E HN 0.411 nan 8.360 nan 0.000 0.460 757 Y N 1.674 121.946 120.300 -0.047 0.000 2.200 757 Y HA -0.130 4.419 4.550 -0.002 0.000 0.290 757 Y C 1.943 177.790 175.900 -0.088 0.000 1.137 757 Y CA 1.046 59.120 58.100 -0.043 0.000 1.163 757 Y CB -0.107 38.329 38.460 -0.040 0.000 0.988 757 Y HN -0.073 nan 8.280 nan 0.000 0.518 758 I N -0.273 120.207 120.570 -0.150 0.000 2.226 758 I HA -0.334 3.834 4.170 -0.003 0.000 0.245 758 I C 2.139 178.093 176.117 -0.271 0.000 1.100 758 I CA 1.464 62.600 61.300 -0.272 0.000 1.374 758 I CB -0.402 37.488 38.000 -0.184 0.000 1.057 758 I HN 0.202 nan 8.210 nan 0.000 0.413 759 Q N 0.645 120.329 119.800 -0.193 0.000 2.119 759 Q HA -0.107 4.231 4.340 -0.003 0.000 0.201 759 Q C 2.342 178.226 176.000 -0.194 0.000 0.972 759 Q CA 1.913 57.597 55.803 -0.198 0.000 0.847 759 Q CB -0.418 28.235 28.738 -0.142 0.000 0.903 759 Q HN 0.545 nan 8.270 nan 0.000 0.433 760 A N 0.509 123.224 122.820 -0.175 0.000 1.902 760 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 760 A C 1.812 179.271 177.584 -0.208 0.000 1.181 760 A CA 1.430 53.382 52.037 -0.143 0.000 0.623 760 A CB -0.284 18.652 19.000 -0.106 0.000 0.818 760 A HN 0.081 nan 8.150 nan 0.000 0.443 761 K N -0.218 119.978 120.400 -0.340 0.000 2.217 761 K HA 0.009 4.327 4.320 -0.003 0.000 0.202 761 K C 1.903 178.356 176.600 -0.245 0.000 1.051 761 K CA 1.076 57.173 56.287 -0.316 0.000 0.952 761 K CB -0.718 31.467 32.500 -0.525 0.000 0.736 761 K HN 0.374 nan 8.250 nan 0.000 0.453 762 V N 1.033 120.809 119.914 -0.231 0.000 2.427 762 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 762 V C 2.389 178.418 176.094 -0.107 0.000 1.051 762 V CA 1.518 63.735 62.300 -0.138 0.000 1.048 762 V CB -0.396 31.317 31.823 -0.183 0.000 0.666 762 V HN 0.268 nan 8.190 nan 0.000 0.456 763 Q N -0.654 119.053 119.800 -0.156 0.000 2.119 763 Q HA -0.184 4.154 4.340 -0.003 0.000 0.201 763 Q C 2.227 178.095 176.000 -0.220 0.000 0.972 763 Q CA 1.993 57.732 55.803 -0.107 0.000 0.847 763 Q CB -0.300 28.405 28.738 -0.055 0.000 0.903 763 Q HN 0.680 nan 8.270 nan 0.000 0.433 764 M N -0.385 118.986 119.600 -0.380 0.000 2.086 764 M HA -0.197 4.282 4.480 -0.003 0.000 0.261 764 M C 1.503 177.450 176.300 -0.589 0.000 1.067 764 M CA 1.554 56.362 55.300 -0.821 0.000 1.116 764 M CB -0.057 32.169 32.600 -0.623 0.000 1.348 764 M HN 0.266 nan 8.290 nan 0.000 0.407 765 L N 0.152 121.146 121.223 -0.382 0.000 2.131 765 L HA -0.229 4.110 4.340 -0.003 0.000 0.210 765 L C 2.029 178.793 176.870 -0.176 0.000 1.092 765 L CA 1.040 55.639 54.840 -0.402 0.000 0.759 765 L CB -1.103 40.464 42.059 -0.821 0.000 0.903 765 L HN 0.341 nan 8.230 nan 0.000 0.435 766 D N 0.135 120.526 120.400 -0.015 0.000 2.097 766 D HA -0.171 4.467 4.640 -0.003 0.000 0.195 766 D C 1.948 178.257 176.300 0.015 0.000 0.989 766 D CA 1.114 55.184 54.000 0.116 0.000 0.827 766 D CB -0.285 40.606 40.800 0.151 0.000 0.966 766 D HN 0.363 nan 8.370 nan 0.000 0.456 767 N N 0.591 119.245 118.700 -0.077 0.000 2.142 767 N HA -0.060 4.679 4.740 -0.003 0.000 0.186 767 N C 2.161 177.642 175.510 -0.047 0.000 1.023 767 N CA 0.413 53.438 53.050 -0.041 0.000 0.852 767 N CB -0.116 38.364 38.487 -0.011 0.000 0.998 767 N HN 0.227 nan 8.380 nan 0.000 0.424 768 L N 1.174 122.311 121.223 -0.142 0.000 2.191 768 L HA -0.114 4.224 4.340 -0.003 0.000 0.212 768 L C 2.349 179.196 176.870 -0.039 0.000 1.103 768 L CA 0.614 55.395 54.840 -0.098 0.000 0.769 768 L CB -0.388 41.571 42.059 -0.166 0.000 0.908 768 L HN 0.167 nan 8.230 nan 0.000 0.438 769 L N -0.482 120.731 121.223 -0.016 0.000 2.046 769 L HA -0.225 4.114 4.340 -0.003 0.000 0.208 769 L C 2.163 179.046 176.870 0.022 0.000 1.077 769 L CA 1.200 56.057 54.840 0.028 0.000 0.747 769 L CB -0.374 41.730 42.059 0.076 0.000 0.896 769 L HN 0.300 nan 8.230 nan 0.000 0.432 770 D N -0.229 120.178 120.400 0.012 0.000 2.162 770 D HA -0.069 4.569 4.640 -0.003 0.000 0.203 770 D C 2.282 178.593 176.300 0.018 0.000 0.967 770 D CA 0.967 54.969 54.000 0.002 0.000 0.840 770 D CB 0.130 40.917 40.800 -0.022 0.000 0.972 770 D HN 0.299 nan 8.370 nan 0.000 0.482 771 I N 1.137 121.724 120.570 0.028 0.000 2.226 771 I HA -0.194 3.975 4.170 -0.003 0.000 0.245 771 I C 2.457 178.614 176.117 0.066 0.000 1.100 771 I CA 0.886 62.214 61.300 0.045 0.000 1.374 771 I CB -0.090 37.933 38.000 0.039 0.000 1.057 771 I HN -0.066 nan 8.210 nan 0.000 0.413 772 E N 1.071 121.299 120.200 0.048 0.000 2.118 772 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 772 E C 2.280 178.945 176.600 0.108 0.000 0.992 772 E CA 1.405 57.848 56.400 0.072 0.000 0.804 772 E CB -0.015 29.709 29.700 0.040 0.000 0.741 772 E HN 0.303 nan 8.360 nan 0.000 0.458 773 V N 1.249 121.210 119.914 0.078 0.000 2.358 773 V HA -0.244 3.875 4.120 -0.003 0.000 0.246 773 V C 2.610 178.774 176.094 0.117 0.000 1.047 773 V CA 1.740 64.087 62.300 0.078 0.000 1.035 773 V CB -0.894 30.953 31.823 0.041 0.000 0.658 773 V HN 0.352 nan 8.190 nan 0.000 0.452 774 A N -1.150 121.737 122.820 0.112 0.000 1.902 774 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 774 A C 2.160 179.927 177.584 0.305 0.000 1.181 774 A CA 2.077 54.203 52.037 0.149 0.000 0.623 774 A CB -0.735 18.293 19.000 0.047 0.000 0.818 774 A HN 0.591 nan 8.150 nan 0.000 0.443 775 Y N 0.767 121.138 120.300 0.119 0.000 2.220 775 Y HA -0.101 4.448 4.550 -0.002 0.000 0.291 775 Y C 2.878 178.834 175.900 0.093 0.000 1.129 775 Y CA 1.340 59.505 58.100 0.109 0.000 1.161 775 Y CB -0.309 38.189 38.460 0.064 0.000 0.997 775 Y HN 0.310 nan 8.280 nan 0.000 0.522 776 S N 0.142 115.938 115.700 0.161 0.000 2.368 776 S HA -0.181 4.287 4.470 -0.003 0.000 0.225 776 S C 2.092 176.708 174.600 0.027 0.000 1.030 776 S CA 1.518 59.759 58.200 0.069 0.000 0.999 776 S CB -0.517 62.734 63.200 0.086 0.000 0.844 776 S HN 0.406 nan 8.310 nan 0.000 0.459 777 L N 0.500 121.780 121.223 0.095 0.000 2.056 777 L HA -0.079 4.259 4.340 -0.003 0.000 0.207 777 L C 2.352 179.217 176.870 -0.007 0.000 1.078 777 L CA 0.719 55.618 54.840 0.099 0.000 0.749 777 L CB -0.484 41.737 42.059 0.269 0.000 0.901 777 L HN 0.289 nan 8.230 nan 0.000 0.433 778 L N 0.784 122.007 121.223 -0.000 0.000 2.079 778 L HA -0.197 4.142 4.340 -0.003 0.000 0.210 778 L C 2.662 179.393 176.870 -0.233 0.000 1.081 778 L CA 1.759 56.493 54.840 -0.176 0.000 0.752 778 L CB -0.558 41.453 42.059 -0.080 0.000 0.896 778 L HN 0.299 nan 8.230 nan 0.000 0.433 779 R N -1.368 118.979 120.500 -0.255 0.000 2.334 779 R HA 0.212 4.550 4.340 -0.003 0.000 0.220 779 R C 1.093 177.313 176.300 -0.133 0.000 0.917 779 R CA 0.487 56.451 56.100 -0.227 0.000 1.073 779 R CB -0.584 29.537 30.300 -0.298 0.000 1.056 779 R HN 0.313 nan 8.270 nan 0.000 0.506 780 G N 0.750 109.485 108.800 -0.108 0.000 2.529 780 G HA2 0.186 4.145 3.960 -0.003 0.000 0.234 780 G HA3 0.186 4.145 3.960 -0.003 0.000 0.234 780 G C -0.066 174.793 174.900 -0.068 0.000 1.527 780 G CA -0.279 44.779 45.100 -0.069 0.000 1.062 780 G HN 0.249 nan 8.290 nan 0.000 0.558 781 G N -0.426 108.343 108.800 -0.052 0.000 2.687 781 G HA2 0.218 4.176 3.960 -0.003 0.000 0.288 781 G HA3 0.218 4.176 3.960 -0.003 0.000 0.288 781 G C 0.191 175.057 174.900 -0.057 0.000 0.713 781 G CA -0.143 44.929 45.100 -0.046 0.000 2.023 781 G HN 0.445 nan 8.290 nan 0.000 0.529 782 N N 0.590 119.252 118.700 -0.063 0.000 2.204 782 N HA 0.041 4.779 4.740 -0.003 0.000 0.219 782 N C 1.900 177.379 175.510 -0.051 0.000 1.151 782 N CA -0.158 52.851 53.050 -0.069 0.000 0.867 782 N CB 0.635 39.068 38.487 -0.091 0.000 1.043 782 N HN 0.554 nan 8.380 nan 0.000 0.516 783 E N 0.572 120.748 120.200 -0.040 0.000 2.204 783 E HA -0.156 4.193 4.350 -0.003 0.000 0.194 783 E C -0.003 176.582 176.600 -0.025 0.000 0.989 783 E CA 0.749 57.131 56.400 -0.031 0.000 0.824 783 E CB -0.356 29.329 29.700 -0.025 0.000 0.756 783 E HN 0.252 nan 8.360 nan 0.000 0.477 784 D N 0.889 121.274 120.400 -0.025 0.000 2.520 784 D HA -0.015 4.624 4.640 -0.003 0.000 0.243 784 D C 0.727 177.016 176.300 -0.019 0.000 1.160 784 D CA 0.830 54.819 54.000 -0.019 0.000 0.877 784 D CB 0.792 41.582 40.800 -0.017 0.000 1.150 784 D HN 0.308 nan 8.370 nan 0.000 0.494 785 G N 3.144 111.935 108.800 -0.015 0.000 2.796 785 G HA2 -0.125 3.834 3.960 -0.003 0.000 0.210 785 G HA3 -0.125 3.834 3.960 -0.003 0.000 0.210 785 G C 1.111 176.005 174.900 -0.011 0.000 1.146 785 G CA -0.108 44.984 45.100 -0.014 0.000 0.779 785 G HN 0.421 nan 8.290 nan 0.000 0.535 786 D N 0.213 120.608 120.400 -0.009 0.000 2.363 786 D HA 0.133 4.771 4.640 -0.003 0.000 0.226 786 D C 0.845 177.143 176.300 -0.005 0.000 1.020 786 D CA 0.672 54.668 54.000 -0.006 0.000 0.892 786 D CB 0.254 41.052 40.800 -0.003 0.000 0.900 786 D HN 0.245 nan 8.370 nan 0.000 0.531 787 K N 0.174 120.570 120.400 -0.007 0.000 2.385 787 K HA 0.195 4.514 4.320 -0.003 0.000 0.248 787 K C -0.827 175.767 176.600 -0.011 0.000 0.955 787 K CA -0.896 55.388 56.287 -0.005 0.000 0.816 787 K CB 2.304 34.803 32.500 -0.001 0.000 1.250 787 K HN -0.114 nan 8.250 nan 0.000 0.434 788 D N 2.075 122.469 120.400 -0.010 0.000 2.345 788 D HA 0.093 4.732 4.640 -0.003 0.000 0.247 788 D C -1.812 174.475 176.300 -0.022 0.000 1.108 788 D CA -1.921 52.070 54.000 -0.015 0.000 0.894 788 D CB 1.534 42.326 40.800 -0.014 0.000 1.203 788 D HN 0.083 nan 8.370 nan 0.000 0.430 789 P HA -0.181 nan 4.420 nan 0.000 0.216 789 P C 1.630 178.896 177.300 -0.057 0.000 1.154 789 P CA 0.897 63.964 63.100 -0.054 0.000 0.865 789 P CB 0.244 31.911 31.700 -0.055 0.000 0.789 790 I N -0.125 120.427 120.570 -0.030 0.000 2.127 790 I HA -0.220 3.948 4.170 -0.003 0.000 0.241 790 I C 1.697 177.830 176.117 0.026 0.000 1.075 790 I CA 1.852 63.148 61.300 -0.006 0.000 1.334 790 I CB -1.735 36.264 38.000 -0.002 0.000 1.040 790 I HN 0.015 nan 8.210 nan 0.000 0.405 791 D N 0.889 121.299 120.400 0.017 0.000 2.149 791 D HA -0.147 4.492 4.640 -0.003 0.000 0.198 791 D C 2.355 178.708 176.300 0.089 0.000 0.990 791 D CA 1.075 55.109 54.000 0.057 0.000 0.839 791 D CB -0.174 40.641 40.800 0.024 0.000 0.948 791 D HN 0.354 nan 8.370 nan 0.000 0.460 792 I N 0.878 121.460 120.570 0.020 0.000 2.202 792 I HA -0.222 3.946 4.170 -0.003 0.000 0.242 792 I C 1.928 178.026 176.117 -0.032 0.000 1.091 792 I CA 0.810 62.104 61.300 -0.009 0.000 1.368 792 I CB -0.250 37.721 38.000 -0.049 0.000 1.058 792 I HN -0.018 nan 8.210 nan 0.000 0.410 793 N N 0.279 118.925 118.700 -0.089 0.000 2.309 793 N HA -0.212 4.527 4.740 -0.003 0.000 0.182 793 N C 1.821 177.374 175.510 0.073 0.000 1.018 793 N CA 1.146 54.077 53.050 -0.199 0.000 0.876 793 N CB -0.318 37.832 38.487 -0.561 0.000 0.972 793 N HN 0.415 nan 8.380 nan 0.000 0.434 794 Y N 2.244 122.556 120.300 0.020 0.000 2.200 794 Y HA -0.092 4.456 4.550 -0.003 0.000 0.290 794 Y C 1.992 177.925 175.900 0.055 0.000 1.137 794 Y CA 1.507 59.648 58.100 0.067 0.000 1.163 794 Y CB -0.150 38.330 38.460 0.034 0.000 0.988 794 Y HN 0.047 nan 8.280 nan 0.000 0.518 795 E N 0.185 120.402 120.200 0.028 0.000 2.204 795 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 795 E C 1.911 178.462 176.600 -0.083 0.000 0.990 795 E CA 1.128 57.483 56.400 -0.076 0.000 0.821 795 E CB -0.120 29.596 29.700 0.026 0.000 0.750 795 E HN 0.532 nan 8.360 nan 0.000 0.477 796 K N 0.501 120.885 120.400 -0.028 0.000 2.283 796 K HA -0.052 4.266 4.320 -0.003 0.000 0.202 796 K C 1.944 178.557 176.600 0.022 0.000 1.048 796 K CA 0.571 56.863 56.287 0.008 0.000 0.948 796 K CB 0.047 32.569 32.500 0.038 0.000 0.742 796 K HN 0.151 nan 8.250 nan 0.000 0.458 797 L N 0.233 121.448 121.223 -0.013 0.000 2.313 797 L HA 0.014 4.353 4.340 -0.003 0.000 0.214 797 L C 0.486 177.299 176.870 -0.096 0.000 1.119 797 L CA 0.276 55.095 54.840 -0.036 0.000 0.809 797 L CB -0.274 41.749 42.059 -0.059 0.000 0.933 797 L HN 0.167 nan 8.230 nan 0.000 0.449 798 R N 0.088 120.502 120.500 -0.145 0.000 3.516 798 R HA -0.143 4.195 4.340 -0.003 0.000 0.271 798 R C -0.594 175.632 176.300 -0.123 0.000 1.098 798 R CA 0.703 56.731 56.100 -0.120 0.000 0.732 798 R CB -2.384 27.880 30.300 -0.059 0.000 1.152 798 R HN 0.249 nan 8.270 nan 0.000 0.455 799 T N -0.179 114.257 114.554 -0.197 0.000 2.879 799 T HA 0.174 4.522 4.350 -0.003 0.000 0.290 799 T C -0.717 173.884 174.700 -0.164 0.000 0.993 799 T CA -0.792 61.226 62.100 -0.136 0.000 0.975 799 T CB 2.088 70.902 68.868 -0.091 0.000 0.981 799 T HN 0.160 nan 8.240 nan 0.000 0.439 800 D N 3.018 123.393 120.400 -0.042 0.000 2.343 800 D HA 0.377 5.015 4.640 -0.003 0.000 0.255 800 D C -0.545 175.835 176.300 0.133 0.000 1.187 800 D CA -0.162 53.879 54.000 0.069 0.000 0.875 800 D CB 0.375 41.213 40.800 0.063 0.000 1.136 800 D HN 0.378 nan 8.370 nan 0.000 0.469 801 I N 3.609 124.350 120.570 0.286 0.000 2.433 801 I HA 0.397 4.566 4.170 -0.003 0.000 0.292 801 I C 0.090 176.349 176.117 0.237 0.000 1.001 801 I CA -0.811 60.638 61.300 0.249 0.000 1.119 801 I CB 1.735 39.888 38.000 0.254 0.000 1.289 801 I HN 0.236 nan 8.210 nan 0.000 0.438 802 K N 4.198 124.741 120.400 0.239 0.000 2.426 802 K HA 0.613 4.932 4.320 -0.003 0.000 0.251 802 K C -1.318 175.436 176.600 0.256 0.000 0.941 802 K CA -0.823 55.587 56.287 0.206 0.000 0.808 802 K CB 2.971 35.548 32.500 0.129 0.000 1.265 802 K HN 0.221 nan 8.250 nan 0.000 0.432 803 V N 2.944 122.962 119.914 0.173 0.000 2.455 803 V HA 0.110 4.228 4.120 -0.003 0.000 0.273 803 V C 0.054 176.151 176.094 0.004 0.000 1.045 803 V CA -0.728 61.595 62.300 0.038 0.000 0.976 803 V CB 1.132 32.951 31.823 -0.007 0.000 0.993 803 V HN 0.451 nan 8.190 nan 0.000 0.475 804 V N 4.207 124.103 119.914 -0.031 0.000 2.555 804 V HA 0.092 4.211 4.120 -0.003 0.000 0.286 804 V C 0.475 176.549 176.094 -0.034 0.000 1.044 804 V CA -0.304 62.004 62.300 0.013 0.000 1.026 804 V CB 1.392 33.254 31.823 0.064 0.000 0.981 804 V HN 0.963 nan 8.190 nan 0.000 0.480 805 D N 4.947 125.342 120.400 -0.009 0.000 2.401 805 D HA 0.039 4.677 4.640 -0.003 0.000 0.254 805 D C 1.226 177.509 176.300 -0.029 0.000 1.192 805 D CA -0.095 53.894 54.000 -0.018 0.000 0.885 805 D CB 0.936 41.734 40.800 -0.003 0.000 1.147 805 D HN 0.347 nan 8.370 nan 0.000 0.478 806 K N 2.905 123.281 120.400 -0.040 0.000 2.160 806 K HA -0.171 4.148 4.320 -0.003 0.000 0.206 806 K C 0.562 177.145 176.600 -0.028 0.000 1.047 806 K CA 1.217 57.479 56.287 -0.041 0.000 0.930 806 K CB -0.028 32.447 32.500 -0.041 0.000 0.720 806 K HN 0.501 nan 8.250 nan 0.000 0.450 807 D N 0.262 120.650 120.400 -0.020 0.000 2.340 807 D HA -0.009 4.630 4.640 -0.003 0.000 0.217 807 D C 0.343 176.636 176.300 -0.011 0.000 1.081 807 D CA 0.025 54.016 54.000 -0.014 0.000 0.842 807 D CB 0.268 41.062 40.800 -0.011 0.000 0.934 807 D HN 0.123 nan 8.370 nan 0.000 0.511 808 S N -0.150 115.544 115.700 -0.011 0.000 2.632 808 S HA 0.163 4.631 4.470 -0.003 0.000 0.267 808 S C 1.338 175.931 174.600 -0.011 0.000 1.276 808 S CA -0.638 57.558 58.200 -0.006 0.000 0.998 808 S CB 1.753 64.955 63.200 0.004 0.000 0.953 808 S HN -0.139 nan 8.310 nan 0.000 0.547 809 E N 0.992 121.187 120.200 -0.007 0.000 2.118 809 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 809 E C 1.790 178.376 176.600 -0.023 0.000 0.992 809 E CA 1.416 57.808 56.400 -0.013 0.000 0.804 809 E CB -0.454 29.242 29.700 -0.007 0.000 0.741 809 E HN 0.902 nan 8.360 nan 0.000 0.458 810 E N 0.412 120.603 120.200 -0.015 0.000 2.058 810 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 810 E C 1.957 178.497 176.600 -0.099 0.000 0.997 810 E CA 1.274 57.655 56.400 -0.032 0.000 0.801 810 E CB -0.016 29.705 29.700 0.036 0.000 0.746 810 E HN 0.215 nan 8.360 nan 0.000 0.450 811 A N 0.883 123.663 122.820 -0.068 0.000 1.929 811 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 811 A C 1.962 179.511 177.584 -0.059 0.000 1.176 811 A CA 1.299 53.288 52.037 -0.080 0.000 0.628 811 A CB -0.255 18.713 19.000 -0.053 0.000 0.816 811 A HN 0.099 nan 8.150 nan 0.000 0.444 812 K N -0.273 120.103 120.400 -0.040 0.000 2.032 812 K HA -0.109 4.209 4.320 -0.003 0.000 0.209 812 K C 1.818 178.406 176.600 -0.020 0.000 1.048 812 K CA 1.672 57.945 56.287 -0.024 0.000 0.927 812 K CB -0.425 32.064 32.500 -0.018 0.000 0.712 812 K HN 0.538 nan 8.250 nan 0.000 0.441 813 I N 1.002 121.549 120.570 -0.038 0.000 2.179 813 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 813 I C 2.281 178.394 176.117 -0.007 0.000 1.088 813 I CA 1.306 62.583 61.300 -0.039 0.000 1.357 813 I CB -0.314 37.643 38.000 -0.071 0.000 1.051 813 I HN 0.124 nan 8.210 nan 0.000 0.409 814 I N 0.610 121.153 120.570 -0.046 0.000 2.286 814 I HA -0.276 3.892 4.170 -0.003 0.000 0.248 814 I C 2.451 178.637 176.117 0.114 0.000 1.115 814 I CA 1.424 62.729 61.300 0.009 0.000 1.392 814 I CB -0.339 37.563 38.000 -0.164 0.000 1.065 814 I HN 0.166 nan 8.210 nan 0.000 0.418 815 K N 0.086 120.517 120.400 0.052 0.000 2.097 815 K HA -0.206 4.113 4.320 -0.003 0.000 0.205 815 K C 2.178 178.833 176.600 0.091 0.000 1.050 815 K CA 1.046 57.367 56.287 0.057 0.000 0.938 815 K CB -0.078 32.432 32.500 0.016 0.000 0.718 815 K HN 0.106 nan 8.250 nan 0.000 0.442 816 Q N -0.131 119.724 119.800 0.091 0.000 2.119 816 Q HA -0.170 4.168 4.340 -0.003 0.000 0.201 816 Q C 1.755 177.872 176.000 0.194 0.000 0.972 816 Q CA 1.386 57.249 55.803 0.099 0.000 0.847 816 Q CB -0.250 28.519 28.738 0.053 0.000 0.903 816 Q HN 0.305 nan 8.270 nan 0.000 0.433 817 Y N -0.318 120.031 120.300 0.082 0.000 2.200 817 Y HA -0.139 4.409 4.550 -0.002 0.000 0.290 817 Y C 1.954 178.027 175.900 0.289 0.000 1.137 817 Y CA 1.024 59.226 58.100 0.170 0.000 1.163 817 Y CB -0.422 38.115 38.460 0.127 0.000 0.988 817 Y HN -0.029 nan 8.280 nan 0.000 0.518 818 V N 0.512 120.634 119.914 0.346 0.000 2.270 818 V HA -0.274 3.844 4.120 -0.003 0.000 0.245 818 V C 2.460 178.580 176.094 0.043 0.000 1.043 818 V CA 2.264 64.616 62.300 0.088 0.000 1.014 818 V CB -0.738 31.081 31.823 -0.008 0.000 0.645 818 V HN 0.204 nan 8.190 nan 0.000 0.447 819 K N 0.544 120.992 120.400 0.081 0.000 1.978 819 K HA -0.236 4.083 4.320 -0.003 0.000 0.214 819 K C 2.061 178.721 176.600 0.101 0.000 1.049 819 K CA 2.149 58.480 56.287 0.074 0.000 0.939 819 K CB -0.291 32.243 32.500 0.057 0.000 0.721 819 K HN 0.420 nan 8.250 nan 0.000 0.441 820 N N 0.339 119.112 118.700 0.122 0.000 2.205 820 N HA -0.126 4.612 4.740 -0.003 0.000 0.186 820 N C 1.213 176.809 175.510 0.143 0.000 1.015 820 N CA 1.789 54.912 53.050 0.121 0.000 0.862 820 N CB -0.496 38.063 38.487 0.121 0.000 0.986 820 N HN 0.475 nan 8.380 nan 0.000 0.429 821 T N -2.615 112.052 114.554 0.188 0.000 3.273 821 T HA 0.036 4.385 4.350 -0.003 0.000 0.254 821 T C 0.068 174.815 174.700 0.078 0.000 1.002 821 T CA -0.447 61.755 62.100 0.170 0.000 0.913 821 T CB -0.521 68.529 68.868 0.302 0.000 1.056 821 T HN 0.048 nan 8.240 nan 0.000 0.576 822 H N 2.464 121.502 119.070 -0.054 0.000 2.908 822 H HA 0.685 5.240 4.556 -0.003 0.000 0.269 822 H C 0.421 175.680 175.328 -0.116 0.000 1.303 822 H CA -1.446 54.530 56.048 -0.120 0.000 1.341 822 H CB -0.183 29.502 29.762 -0.129 0.000 1.519 822 H HN 0.528 nan 8.280 nan 0.000 0.505 823 A N 3.444 126.303 122.820 0.066 0.000 2.613 823 A HA 0.223 4.542 4.320 -0.003 0.000 0.230 823 A C 1.600 179.124 177.584 -0.099 0.000 1.051 823 A CA 0.512 52.510 52.037 -0.064 0.000 0.754 823 A CB -0.184 18.625 19.000 -0.317 0.000 0.979 823 A HN 0.918 nan 8.150 nan 0.000 0.510 824 A N 1.388 124.171 122.820 -0.062 0.000 1.902 824 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 824 A C 2.235 179.762 177.584 -0.096 0.000 1.181 824 A CA 2.484 54.471 52.037 -0.082 0.000 0.623 824 A CB -1.248 17.730 19.000 -0.037 0.000 0.818 824 A HN 1.631 nan 8.150 nan 0.000 0.443 825 T N -4.204 110.294 114.554 -0.094 0.000 3.055 825 T HA -0.052 4.296 4.350 -0.003 0.000 0.265 825 T C 1.183 175.866 174.700 -0.030 0.000 1.111 825 T CA 1.260 63.310 62.100 -0.083 0.000 1.118 825 T CB -0.435 68.384 68.868 -0.083 0.000 0.909 825 T HN 0.517 nan 8.240 nan 0.000 0.501 826 H N 1.013 120.053 119.070 -0.051 0.000 2.517 826 H HA 0.378 4.933 4.556 -0.003 0.000 0.282 826 H C 0.505 175.587 175.328 -0.411 0.000 1.023 826 H CA -0.810 55.141 56.048 -0.161 0.000 1.169 826 H CB -0.263 29.437 29.762 -0.104 0.000 1.454 826 H HN 0.346 nan 8.280 nan 0.000 0.556 827 N N 1.233 119.780 118.700 -0.254 0.000 3.259 827 N HA 0.131 4.869 4.740 -0.003 0.000 0.308 827 N C 0.577 175.948 175.510 -0.231 0.000 1.334 827 N CA 0.051 52.872 53.050 -0.381 0.000 1.202 827 N CB 0.511 38.794 38.487 -0.341 0.000 1.485 827 N HN 0.278 nan 8.380 nan 0.000 0.549 828 A N 0.651 123.327 122.820 -0.239 0.000 2.390 828 A HA 0.173 4.492 4.320 -0.003 0.000 0.232 828 A C -0.369 177.247 177.584 0.053 0.000 1.233 828 A CA 0.086 52.113 52.037 -0.018 0.000 0.907 828 A CB -0.039 19.030 19.000 0.115 0.000 0.967 828 A HN 0.448 nan 8.150 nan 0.000 0.512 829 Y N -3.728 116.524 120.300 -0.080 0.000 2.638 829 Y HA 0.615 5.164 4.550 -0.003 0.000 0.334 829 Y C -1.629 174.214 175.900 -0.094 0.000 1.182 829 Y CA -2.272 55.700 58.100 -0.213 0.000 1.102 829 Y CB -0.006 38.077 38.460 -0.628 0.000 1.343 829 Y HN -0.064 nan 8.280 nan 0.000 0.463 830 D N 1.124 121.607 120.400 0.139 0.000 2.478 830 D HA 0.616 5.255 4.640 -0.003 0.000 0.263 830 D C -1.351 175.015 176.300 0.111 0.000 1.153 830 D CA -0.200 53.869 54.000 0.115 0.000 1.038 830 D CB 1.921 42.737 40.800 0.026 0.000 1.120 830 D HN 0.484 nan 8.370 nan 0.000 0.564 831 L N 0.681 121.907 121.223 0.004 0.000 2.476 831 L HA 0.299 4.638 4.340 -0.003 0.000 0.269 831 L C -0.750 176.035 176.870 -0.141 0.000 0.965 831 L CA -0.518 54.196 54.840 -0.210 0.000 0.845 831 L CB 1.614 43.459 42.059 -0.356 0.000 1.259 831 L HN 0.277 nan 8.230 nan 0.000 0.403 832 K N 3.371 123.686 120.400 -0.142 0.000 2.376 832 K HA 0.675 4.994 4.320 -0.003 0.000 0.257 832 K C -1.342 175.206 176.600 -0.087 0.000 0.939 832 K CA -0.624 55.614 56.287 -0.081 0.000 0.809 832 K CB 1.773 34.249 32.500 -0.040 0.000 1.121 832 K HN 0.335 nan 8.250 nan 0.000 0.425 833 V N 5.764 125.636 119.914 -0.069 0.000 2.397 833 V HA -0.003 4.115 4.120 -0.003 0.000 0.262 833 V C 1.139 177.209 176.094 -0.040 0.000 1.047 833 V CA -0.184 62.083 62.300 -0.056 0.000 1.003 833 V CB 0.848 32.646 31.823 -0.041 0.000 1.037 833 V HN 0.765 nan 8.190 nan 0.000 0.480 834 V N 3.597 123.495 119.914 -0.027 0.000 2.591 834 V HA 0.058 4.176 4.120 -0.003 0.000 0.249 834 V C 0.755 176.822 176.094 -0.045 0.000 1.053 834 V CA 1.325 63.615 62.300 -0.016 0.000 1.068 834 V CB -0.034 31.799 31.823 0.016 0.000 0.689 834 V HN 0.941 nan 8.190 nan 0.000 0.462 835 E N -1.562 118.593 120.200 -0.075 0.000 2.388 835 E HA 0.516 4.864 4.350 -0.003 0.000 0.282 835 E C -1.628 174.792 176.600 -0.301 0.000 1.026 835 E CA -0.393 55.871 56.400 -0.226 0.000 0.820 835 E CB 1.478 31.025 29.700 -0.255 0.000 1.226 835 E HN 0.150 nan 8.360 nan 0.000 0.432 836 I N 3.647 123.957 120.570 -0.433 0.000 2.465 836 I HA 0.511 4.679 4.170 -0.003 0.000 0.291 836 I C -0.866 175.000 176.117 -0.419 0.000 1.014 836 I CA -0.779 60.367 61.300 -0.256 0.000 1.093 836 I CB 1.052 38.993 38.000 -0.097 0.000 1.267 836 I HN 0.355 nan 8.210 nan 0.000 0.431 837 F N 4.044 124.084 119.950 0.151 0.000 2.520 837 F HA 0.550 5.076 4.527 -0.003 0.000 0.322 837 F C 0.191 176.095 175.800 0.172 0.000 1.103 837 F CA -0.871 57.213 58.000 0.138 0.000 0.926 837 F CB 1.558 40.617 39.000 0.099 0.000 1.154 837 F HN 0.323 nan 8.300 nan 0.000 0.453 838 R N 4.717 125.386 120.500 0.282 0.000 2.196 838 R HA 0.555 4.893 4.340 -0.003 0.000 0.340 838 R C -1.042 175.299 176.300 0.069 0.000 1.043 838 R CA -0.307 55.838 56.100 0.075 0.000 0.883 838 R CB -0.093 30.236 30.300 0.049 0.000 1.078 838 R HN 0.719 nan 8.270 nan 0.000 0.462 839 I N -0.103 120.469 120.570 0.002 0.000 2.493 839 I HA 0.667 4.836 4.170 -0.003 0.000 0.298 839 I C -0.702 175.392 176.117 -0.038 0.000 0.998 839 I CA -0.905 60.408 61.300 0.022 0.000 1.137 839 I CB 2.274 40.305 38.000 0.050 0.000 1.310 839 I HN 0.412 nan 8.210 nan 0.000 0.445 840 E N 5.024 125.214 120.200 -0.018 0.000 2.460 840 E HA 0.348 4.697 4.350 -0.003 0.000 0.249 840 E C -1.138 175.447 176.600 -0.026 0.000 0.962 840 E CA -0.488 55.892 56.400 -0.033 0.000 0.787 840 E CB 1.010 30.694 29.700 -0.026 0.000 1.341 840 E HN 0.567 nan 8.360 nan 0.000 0.407 841 R N 1.864 122.346 120.500 -0.030 0.000 2.537 841 R HA 0.087 4.426 4.340 -0.003 0.000 0.280 841 R C 0.329 176.616 176.300 -0.022 0.000 1.058 841 R CA -0.165 55.918 56.100 -0.028 0.000 1.057 841 R CB 0.591 30.876 30.300 -0.026 0.000 0.973 841 R HN 0.512 nan 8.270 nan 0.000 0.438 842 E N 1.279 121.465 120.200 -0.024 0.000 2.558 842 E HA -0.087 4.261 4.350 -0.003 0.000 0.255 842 E C 0.679 177.277 176.600 -0.004 0.000 0.968 842 E CA 0.881 57.272 56.400 -0.015 0.000 0.939 842 E CB 0.220 29.908 29.700 -0.020 0.000 0.921 842 E HN 0.801 nan 8.360 nan 0.000 0.477 843 G N 4.135 112.938 108.800 0.004 0.000 2.175 843 G HA2 -0.394 3.565 3.960 -0.003 0.000 0.265 843 G HA3 -0.394 3.565 3.960 -0.003 0.000 0.265 843 G C 0.729 175.645 174.900 0.026 0.000 0.979 843 G CA 0.770 45.878 45.100 0.015 0.000 0.663 843 G HN 0.739 nan 8.290 nan 0.000 0.533 844 E N 0.055 120.267 120.200 0.020 0.000 2.112 844 E HA 0.008 4.356 4.350 -0.003 0.000 0.190 844 E C 2.533 179.171 176.600 0.064 0.000 0.979 844 E CA 1.055 57.473 56.400 0.031 0.000 0.814 844 E CB -0.145 29.552 29.700 -0.005 0.000 0.762 844 E HN 0.476 nan 8.360 nan 0.000 0.460 845 S N 0.714 116.443 115.700 0.047 0.000 2.399 845 S HA -0.204 4.265 4.470 -0.003 0.000 0.231 845 S C 1.821 176.494 174.600 0.121 0.000 1.022 845 S CA 1.240 59.491 58.200 0.084 0.000 0.983 845 S CB -0.180 63.048 63.200 0.045 0.000 0.803 845 S HN 0.209 nan 8.310 nan 0.000 0.480 846 Q N 1.972 121.820 119.800 0.081 0.000 2.083 846 Q HA -0.045 4.293 4.340 -0.003 0.000 0.198 846 Q C 2.079 178.128 176.000 0.081 0.000 0.969 846 Q CA 1.395 57.237 55.803 0.065 0.000 0.838 846 Q CB -0.210 28.551 28.738 0.039 0.000 0.900 846 Q HN 0.680 nan 8.270 nan 0.000 0.436 847 R N -1.544 119.018 120.500 0.104 0.000 2.235 847 R HA -0.099 4.240 4.340 -0.003 0.000 0.213 847 R C 1.488 177.917 176.300 0.214 0.000 1.059 847 R CA 1.211 57.386 56.100 0.125 0.000 0.997 847 R CB -0.559 29.806 30.300 0.110 0.000 0.884 847 R HN 0.314 nan 8.270 nan 0.000 0.462 848 Y N 1.266 121.627 120.300 0.102 0.000 2.500 848 Y HA 0.230 4.779 4.550 -0.003 0.000 0.270 848 Y C 1.415 177.402 175.900 0.145 0.000 1.134 848 Y CA 0.075 58.280 58.100 0.174 0.000 1.293 848 Y CB 0.386 38.898 38.460 0.085 0.000 1.063 848 Y HN -0.159 nan 8.280 nan 0.000 0.534 849 K N 0.756 121.179 120.400 0.039 0.000 2.059 849 K HA -0.167 4.152 4.320 -0.003 0.000 0.212 849 K C -0.637 175.828 176.600 -0.225 0.000 1.050 849 K CA 1.890 58.134 56.287 -0.071 0.000 0.927 849 K CB -1.824 30.660 32.500 -0.028 0.000 0.714 849 K HN 0.342 nan 8.250 nan 0.000 0.447 850 P HA -0.109 nan 4.420 nan 0.000 0.221 850 P C 0.901 177.781 177.300 -0.701 0.000 1.145 850 P CA 1.028 63.841 63.100 -0.479 0.000 0.795 850 P CB -0.072 31.287 31.700 -0.568 0.000 0.775 851 F N -0.555 119.125 119.950 -0.450 0.000 2.797 851 F HA 0.082 4.608 4.527 -0.002 0.000 0.302 851 F C 1.798 177.292 175.800 -0.510 0.000 1.130 851 F CA 0.565 58.241 58.000 -0.539 0.000 1.387 851 F CB -0.467 38.100 39.000 -0.721 0.000 1.107 851 F HN -0.176 nan 8.300 nan 0.000 0.577 852 K N -0.040 120.156 120.400 -0.340 0.000 2.439 852 K HA -0.083 4.235 4.320 -0.003 0.000 0.197 852 K C 1.535 178.073 176.600 -0.102 0.000 1.041 852 K CA 0.542 56.738 56.287 -0.152 0.000 0.970 852 K CB -0.096 32.355 32.500 -0.081 0.000 0.773 852 K HN 0.298 nan 8.250 nan 0.000 0.479 853 Q N 0.499 120.210 119.800 -0.148 0.000 2.369 853 Q HA 0.077 4.415 4.340 -0.003 0.000 0.206 853 Q C 1.090 177.049 176.000 -0.068 0.000 0.963 853 Q CA 0.474 56.211 55.803 -0.109 0.000 0.894 853 Q CB 0.009 28.659 28.738 -0.148 0.000 0.965 853 Q HN 0.336 nan 8.270 nan 0.000 0.475 854 L N 2.141 123.313 121.223 -0.086 0.000 2.439 854 L HA 0.092 4.430 4.340 -0.003 0.000 0.261 854 L C 0.816 177.672 176.870 -0.023 0.000 1.153 854 L CA -0.481 54.308 54.840 -0.086 0.000 0.808 854 L CB 0.528 42.479 42.059 -0.180 0.000 1.126 854 L HN 0.269 nan 8.230 nan 0.000 0.460 855 H N 1.379 120.412 119.070 -0.061 0.000 2.523 855 H HA 0.186 4.741 4.556 -0.002 0.000 0.345 855 H C 0.003 175.322 175.328 -0.014 0.000 1.261 855 H CA -0.912 55.121 56.048 -0.026 0.000 1.343 855 H CB 0.629 30.385 29.762 -0.009 0.000 1.650 855 H HN 0.624 nan 8.280 nan 0.000 0.591 856 N N 0.021 118.724 118.700 0.005 0.000 2.746 856 N HA -0.207 4.532 4.740 -0.003 0.000 0.250 856 N C -1.217 174.231 175.510 -0.103 0.000 1.055 856 N CA 0.301 53.319 53.050 -0.053 0.000 0.699 856 N CB -1.026 37.413 38.487 -0.079 0.000 0.919 856 N HN 0.654 nan 8.380 nan 0.000 0.548 857 R N 1.173 121.632 120.500 -0.069 0.000 2.229 857 R HA 0.405 4.744 4.340 -0.003 0.000 0.328 857 R C 0.004 176.241 176.300 -0.105 0.000 1.009 857 R CA -0.270 55.787 56.100 -0.071 0.000 0.864 857 R CB 1.043 31.343 30.300 0.001 0.000 1.085 857 R HN 0.385 nan 8.270 nan 0.000 0.453 858 Q N 1.769 121.464 119.800 -0.176 0.000 2.416 858 Q HA 0.385 4.723 4.340 -0.003 0.000 0.279 858 Q C -1.197 174.664 176.000 -0.231 0.000 1.101 858 Q CA -1.255 54.423 55.803 -0.207 0.000 0.830 858 Q CB 2.356 30.932 28.738 -0.270 0.000 1.402 858 Q HN 0.263 nan 8.270 nan 0.000 0.445 859 L N 2.392 123.495 121.223 -0.199 0.000 2.287 859 L HA 0.374 4.712 4.340 -0.003 0.000 0.280 859 L C -1.456 175.308 176.870 -0.177 0.000 1.055 859 L CA 0.210 54.947 54.840 -0.173 0.000 0.863 859 L CB 0.045 42.033 42.059 -0.118 0.000 1.245 859 L HN 0.439 nan 8.230 nan 0.000 0.432 860 L N 2.685 123.769 121.223 -0.232 0.000 2.365 860 L HA 0.534 4.872 4.340 -0.003 0.000 0.267 860 L C -0.714 176.151 176.870 -0.009 0.000 1.033 860 L CA -0.779 53.976 54.840 -0.142 0.000 0.802 860 L CB 1.136 43.121 42.059 -0.124 0.000 1.267 860 L HN 0.448 nan 8.230 nan 0.000 0.457 861 W N -0.985 120.456 121.300 0.235 0.000 2.448 861 W HA 0.480 5.139 4.660 -0.003 0.000 0.339 861 W C -0.346 176.381 176.519 0.347 0.000 1.124 861 W CA -0.180 57.294 57.345 0.215 0.000 1.262 861 W CB 0.924 30.418 29.460 0.055 0.000 1.251 861 W HN 0.373 nan 8.180 nan 0.000 0.597 862 H N 0.376 119.728 119.070 0.470 0.000 3.181 862 H HA 0.455 5.009 4.556 -0.003 0.000 0.331 862 H C -0.227 175.223 175.328 0.203 0.000 0.988 862 H CA -0.439 55.731 56.048 0.204 0.000 1.449 862 H CB 0.632 30.425 29.762 0.053 0.000 1.749 862 H HN 0.546 nan 8.280 nan 0.000 0.501 863 G N 2.370 111.086 108.800 -0.140 0.000 2.410 863 G HA2 0.538 4.496 3.960 -0.003 0.000 0.330 863 G HA3 0.538 4.496 3.960 -0.003 0.000 0.330 863 G C -1.072 173.812 174.900 -0.027 0.000 1.142 863 G CA -0.413 44.721 45.100 0.056 0.000 0.902 863 G HN 0.608 nan 8.290 nan 0.000 0.491 864 S N -0.691 115.124 115.700 0.192 0.000 2.611 864 S HA 0.492 4.961 4.470 -0.003 0.000 0.268 864 S C -0.432 174.343 174.600 0.292 0.000 1.156 864 S CA -0.818 57.480 58.200 0.162 0.000 0.817 864 S CB 1.150 64.345 63.200 -0.009 0.000 1.122 864 S HN 0.678 nan 8.310 nan 0.000 0.466 865 R N 0.838 121.488 120.500 0.249 0.000 2.643 865 R HA 0.208 4.546 4.340 -0.003 0.000 0.270 865 R C 1.608 178.101 176.300 0.323 0.000 1.061 865 R CA 0.656 56.902 56.100 0.244 0.000 1.107 865 R CB 0.265 30.678 30.300 0.188 0.000 0.999 865 R HN 0.847 nan 8.270 nan 0.000 0.460 866 T N -2.547 112.165 114.554 0.263 0.000 2.849 866 T HA -0.182 4.166 4.350 -0.003 0.000 0.270 866 T C 1.753 176.602 174.700 0.249 0.000 1.066 866 T CA 1.707 63.979 62.100 0.288 0.000 1.130 866 T CB -0.475 68.447 68.868 0.089 0.000 0.864 866 T HN 0.776 nan 8.240 nan 0.000 0.481 867 T N -0.188 114.456 114.554 0.150 0.000 3.098 867 T HA 0.014 4.363 4.350 -0.003 0.000 0.266 867 T C 1.567 176.308 174.700 0.069 0.000 1.145 867 T CA 0.680 62.834 62.100 0.090 0.000 1.092 867 T CB -0.413 68.499 68.868 0.073 0.000 0.908 867 T HN 0.320 nan 8.240 nan 0.000 0.526 868 N N 0.017 118.761 118.700 0.073 0.000 2.325 868 N HA 0.259 4.997 4.740 -0.003 0.000 0.182 868 N C 0.845 176.257 175.510 -0.163 0.000 1.088 868 N CA -0.003 53.012 53.050 -0.058 0.000 0.879 868 N CB -0.322 38.094 38.487 -0.119 0.000 0.983 868 N HN 0.411 nan 8.380 nan 0.000 0.471 869 F N 1.525 121.450 119.950 -0.042 0.000 2.293 869 F HA -0.001 4.524 4.527 -0.002 0.000 0.300 869 F C 2.281 177.997 175.800 -0.141 0.000 1.086 869 F CA 0.709 58.666 58.000 -0.071 0.000 1.375 869 F CB -0.183 38.784 39.000 -0.056 0.000 1.045 869 F HN 0.028 nan 8.300 nan 0.000 0.516 870 A N 0.086 122.843 122.820 -0.104 0.000 1.930 870 A HA -0.008 4.310 4.320 -0.003 0.000 0.217 870 A C 2.541 180.063 177.584 -0.103 0.000 1.175 870 A CA 1.629 53.514 52.037 -0.253 0.000 0.627 870 A CB -1.458 17.204 19.000 -0.564 0.000 0.815 870 A HN 0.384 nan 8.150 nan 0.000 0.443 871 G N 0.074 108.824 108.800 -0.084 0.000 2.404 871 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.215 871 G HA3 -0.137 3.822 3.960 -0.003 0.000 0.215 871 G C 1.528 176.381 174.900 -0.078 0.000 1.174 871 G CA 1.040 46.104 45.100 -0.060 0.000 0.780 871 G HN 0.449 nan 8.290 nan 0.000 0.537 872 I N 0.512 121.001 120.570 -0.135 0.000 2.179 872 I HA -0.143 4.026 4.170 -0.003 0.000 0.242 872 I C 2.715 178.790 176.117 -0.069 0.000 1.088 872 I CA 0.776 61.982 61.300 -0.157 0.000 1.357 872 I CB -0.211 37.590 38.000 -0.331 0.000 1.051 872 I HN 0.121 nan 8.210 nan 0.000 0.409 873 L N 0.249 121.463 121.223 -0.016 0.000 2.056 873 L HA -0.178 4.161 4.340 -0.003 0.000 0.207 873 L C 2.817 179.678 176.870 -0.017 0.000 1.078 873 L CA 1.794 56.638 54.840 0.007 0.000 0.749 873 L CB -0.706 41.372 42.059 0.032 0.000 0.901 873 L HN 0.390 nan 8.230 nan 0.000 0.433 874 S N -1.024 114.665 115.700 -0.018 0.000 2.395 874 S HA -0.111 4.358 4.470 -0.003 0.000 0.225 874 S C 1.785 176.377 174.600 -0.014 0.000 1.027 874 S CA 0.404 58.597 58.200 -0.011 0.000 0.965 874 S CB -0.028 63.178 63.200 0.010 0.000 0.812 874 S HN 0.400 nan 8.310 nan 0.000 0.482 875 Q N 1.008 120.795 119.800 -0.021 0.000 2.352 875 Q HA 0.370 4.708 4.340 -0.003 0.000 0.212 875 Q C 1.245 177.226 176.000 -0.031 0.000 0.888 875 Q CA 0.584 56.375 55.803 -0.021 0.000 0.934 875 Q CB 0.271 28.997 28.738 -0.019 0.000 1.093 875 Q HN 0.708 nan 8.270 nan 0.000 0.523 876 G N 1.345 110.119 108.800 -0.044 0.000 2.795 876 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.664 876 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.664 876 G C -0.667 174.181 174.900 -0.087 0.000 1.381 876 G CA -0.696 44.371 45.100 -0.055 0.000 0.853 876 G HN 0.173 nan 8.290 nan 0.000 0.545 877 L N 0.959 122.112 121.223 -0.115 0.000 2.439 877 L HA 0.600 4.938 4.340 -0.003 0.000 0.269 877 L C 1.348 178.152 176.870 -0.111 0.000 1.179 877 L CA -0.077 54.659 54.840 -0.172 0.000 0.828 877 L CB 0.528 42.432 42.059 -0.259 0.000 1.106 877 L HN 0.868 nan 8.230 nan 0.000 0.467 878 R N 3.389 123.825 120.500 -0.107 0.000 2.739 878 R HA 0.551 4.889 4.340 -0.003 0.000 0.271 878 R C -1.025 175.228 176.300 -0.079 0.000 1.010 878 R CA -0.985 55.071 56.100 -0.074 0.000 0.897 878 R CB 1.607 31.876 30.300 -0.052 0.000 1.236 878 R HN 0.453 nan 8.270 nan 0.000 0.466 879 I N -0.542 119.982 120.570 -0.076 0.000 2.662 879 I HA 0.491 4.659 4.170 -0.003 0.000 0.291 879 I C 0.345 176.386 176.117 -0.127 0.000 1.046 879 I CA -0.265 60.972 61.300 -0.104 0.000 1.361 879 I CB 0.869 38.821 38.000 -0.081 0.000 1.429 879 I HN 0.812 nan 8.210 nan 0.000 0.558 880 A N 7.160 129.854 122.820 -0.209 0.000 2.483 880 A HA 0.416 4.735 4.320 -0.003 0.000 0.238 880 A C -1.963 175.485 177.584 -0.227 0.000 1.070 880 A CA -0.797 51.101 52.037 -0.232 0.000 0.770 880 A CB -1.129 17.671 19.000 -0.334 0.000 1.008 880 A HN 0.792 nan 8.150 nan 0.000 0.497 881 P HA 0.103 nan 4.420 nan 0.000 0.271 881 P C -2.182 174.993 177.300 -0.208 0.000 1.244 881 P CA -1.062 61.907 63.100 -0.217 0.000 0.793 881 P CB -0.212 31.357 31.700 -0.219 0.000 0.984 882 P HA -0.161 nan 4.420 nan 0.000 0.218 882 P C 1.215 178.469 177.300 -0.078 0.000 1.148 882 P CA 1.600 64.655 63.100 -0.075 0.000 0.822 882 P CB -0.026 31.650 31.700 -0.039 0.000 0.784 883 E N -0.301 119.838 120.200 -0.102 0.000 2.152 883 E HA 0.030 4.379 4.350 -0.003 0.000 0.192 883 E C 1.007 177.569 176.600 -0.064 0.000 0.983 883 E CA 0.394 56.765 56.400 -0.049 0.000 0.818 883 E CB -0.763 28.955 29.700 0.030 0.000 0.758 883 E HN 0.168 nan 8.360 nan 0.000 0.467 884 A N 2.653 125.316 122.820 -0.261 0.000 2.511 884 A HA 0.170 4.488 4.320 -0.003 0.000 0.242 884 A C -2.129 175.476 177.584 0.034 0.000 1.069 884 A CA -1.085 50.861 52.037 -0.153 0.000 0.763 884 A CB -0.242 18.559 19.000 -0.332 0.000 1.001 884 A HN -0.033 nan 8.150 nan 0.000 0.498 885 P HA 0.119 nan 4.420 nan 0.000 0.275 885 P C 0.876 178.245 177.300 0.114 0.000 1.227 885 P CA -0.251 62.880 63.100 0.052 0.000 0.781 885 P CB 1.000 32.696 31.700 -0.007 0.000 0.906 886 V N 2.794 122.753 119.914 0.075 0.000 2.490 886 V HA -0.199 3.920 4.120 -0.003 0.000 0.250 886 V C 2.394 178.511 176.094 0.039 0.000 1.061 886 V CA 2.396 64.774 62.300 0.129 0.000 1.064 886 V CB -1.772 30.106 31.823 0.091 0.000 0.670 886 V HN 0.583 nan 8.190 nan 0.000 0.461 887 T N 0.741 115.176 114.554 -0.199 0.000 2.881 887 T HA -0.119 4.229 4.350 -0.003 0.000 0.270 887 T C 1.863 176.363 174.700 -0.333 0.000 1.068 887 T CA 1.350 63.139 62.100 -0.517 0.000 1.131 887 T CB -0.518 68.132 68.868 -0.364 0.000 0.871 887 T HN 0.634 nan 8.240 nan 0.000 0.479 888 G N -0.183 108.463 108.800 -0.258 0.000 2.586 888 G HA2 -0.007 3.952 3.960 -0.003 0.000 0.215 888 G HA3 -0.007 3.952 3.960 -0.003 0.000 0.215 888 G C -0.114 174.284 174.900 -0.836 0.000 1.128 888 G CA 0.300 45.078 45.100 -0.537 0.000 0.774 888 G HN 0.495 nan 8.290 nan 0.000 0.543 889 Y N -2.061 118.242 120.300 0.006 0.000 2.462 889 Y HA 0.461 5.009 4.550 -0.002 0.000 0.346 889 Y C 1.058 177.070 175.900 0.186 0.000 0.976 889 Y CA -1.103 57.044 58.100 0.079 0.000 1.044 889 Y CB 1.899 40.455 38.460 0.160 0.000 1.230 889 Y HN -0.089 nan 8.280 nan 0.000 0.455 890 M N 0.955 120.694 119.600 0.231 0.000 2.080 890 M HA -0.141 4.337 4.480 -0.003 0.000 0.260 890 M C -0.078 176.108 176.300 -0.190 0.000 1.068 890 M CA 2.275 57.572 55.300 -0.005 0.000 1.109 890 M CB 0.024 32.537 32.600 -0.145 0.000 1.342 890 M HN 0.717 nan 8.290 nan 0.000 0.405 891 F N 0.587 120.832 119.950 0.491 0.000 2.855 891 F HA 0.463 4.989 4.527 -0.002 0.000 0.317 891 F C 0.798 176.860 175.800 0.437 0.000 1.169 891 F CA 0.239 58.456 58.000 0.361 0.000 1.299 891 F CB 0.013 39.161 39.000 0.247 0.000 0.962 891 F HN 0.365 nan 8.300 nan 0.000 0.506 892 G N 0.877 110.030 108.800 0.589 0.000 2.698 892 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.225 892 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.225 892 G C -0.331 174.800 174.900 0.385 0.000 1.345 892 G CA -1.091 44.302 45.100 0.487 0.000 0.871 892 G HN 0.183 nan 8.290 nan 0.000 0.540 893 K N 1.379 121.899 120.400 0.199 0.000 2.111 893 K HA 0.471 4.789 4.320 -0.003 0.000 0.249 893 K C 0.845 177.460 176.600 0.025 0.000 1.157 893 K CA 0.500 56.741 56.287 -0.077 0.000 1.048 893 K CB 0.380 32.795 32.500 -0.142 0.000 1.498 893 K HN 0.907 nan 8.250 nan 0.000 0.344 894 G N 1.516 110.267 108.800 -0.082 0.000 3.243 894 G HA2 0.597 4.555 3.960 -0.003 0.000 0.248 894 G HA3 0.597 4.555 3.960 -0.003 0.000 0.248 894 G C -0.902 173.870 174.900 -0.213 0.000 1.267 894 G CA -0.754 44.130 45.100 -0.359 0.000 0.906 894 G HN 0.296 nan 8.290 nan 0.000 0.592 895 I N 0.594 120.987 120.570 -0.296 0.000 2.406 895 I HA 0.350 4.519 4.170 -0.003 0.000 0.290 895 I C -1.240 174.740 176.117 -0.228 0.000 0.999 895 I CA -0.629 60.582 61.300 -0.148 0.000 1.124 895 I CB 1.726 39.666 38.000 -0.101 0.000 1.289 895 I HN 0.256 nan 8.210 nan 0.000 0.441 896 Y N 5.648 125.766 120.300 -0.303 0.000 2.334 896 Y HA 0.618 5.166 4.550 -0.002 0.000 0.328 896 Y C -0.303 175.303 175.900 -0.490 0.000 1.130 896 Y CA -0.522 57.447 58.100 -0.218 0.000 1.163 896 Y CB 1.066 39.456 38.460 -0.116 0.000 1.207 896 Y HN 0.306 nan 8.280 nan 0.000 0.471 897 F N -0.016 120.117 119.950 0.306 0.000 2.692 897 F HA 0.854 5.380 4.527 -0.002 0.000 0.320 897 F C -0.294 175.741 175.800 0.390 0.000 1.123 897 F CA -1.208 56.980 58.000 0.313 0.000 0.961 897 F CB 1.601 40.736 39.000 0.224 0.000 1.383 897 F HN 0.484 nan 8.300 nan 0.000 0.483 898 A N 0.009 123.205 122.820 0.626 0.000 2.594 898 A HA 0.607 4.925 4.320 -0.003 0.000 0.291 898 A C -1.101 176.857 177.584 0.624 0.000 1.105 898 A CA -0.466 51.921 52.037 0.584 0.000 0.694 898 A CB 1.271 20.521 19.000 0.417 0.000 1.291 898 A HN 0.768 nan 8.150 nan 0.000 0.410 899 D N -0.587 120.177 120.400 0.607 0.000 2.441 899 D HA 0.167 4.805 4.640 -0.003 0.000 0.210 899 D C 0.003 176.644 176.300 0.568 0.000 1.102 899 D CA 0.276 54.623 54.000 0.577 0.000 0.840 899 D CB 0.155 41.258 40.800 0.505 0.000 0.990 899 D HN 0.248 nan 8.370 nan 0.000 0.505 900 M N 1.500 121.326 119.600 0.378 0.000 2.101 900 M HA 0.185 4.663 4.480 -0.003 0.000 0.340 900 M C 1.124 177.352 176.300 -0.120 0.000 1.057 900 M CA -0.623 54.757 55.300 0.133 0.000 0.984 900 M CB 2.007 34.556 32.600 -0.086 0.000 1.560 900 M HN -0.130 nan 8.290 nan 0.000 0.435 901 V N 3.248 122.906 119.914 -0.426 0.000 2.453 901 V HA -0.244 3.875 4.120 -0.003 0.000 0.252 901 V C 2.093 177.838 176.094 -0.581 0.000 1.068 901 V CA 2.640 64.320 62.300 -1.034 0.000 1.070 901 V CB 0.136 31.298 31.823 -1.103 0.000 0.664 901 V HN 1.007 nan 8.190 nan 0.000 0.461 902 S N -0.527 114.956 115.700 -0.361 0.000 2.359 902 S HA -0.315 4.153 4.470 -0.003 0.000 0.223 902 S C 1.974 176.515 174.600 -0.099 0.000 1.039 902 S CA 2.449 60.548 58.200 -0.169 0.000 1.042 902 S CB -0.417 62.804 63.200 0.034 0.000 0.915 902 S HN 0.748 nan 8.310 nan 0.000 0.439 903 K N 0.542 120.899 120.400 -0.072 0.000 2.032 903 K HA -0.061 4.257 4.320 -0.003 0.000 0.209 903 K C 2.272 178.955 176.600 0.139 0.000 1.048 903 K CA 1.779 58.111 56.287 0.075 0.000 0.927 903 K CB -0.325 32.294 32.500 0.197 0.000 0.712 903 K HN 0.211 nan 8.250 nan 0.000 0.441 904 S N 0.349 116.101 115.700 0.086 0.000 2.355 904 S HA -0.094 4.375 4.470 -0.003 0.000 0.222 904 S C 2.021 176.681 174.600 0.099 0.000 1.031 904 S CA 0.995 59.281 58.200 0.143 0.000 0.993 904 S CB -0.372 62.855 63.200 0.046 0.000 0.859 904 S HN 0.538 nan 8.310 nan 0.000 0.453 905 A N 2.648 125.436 122.820 -0.054 0.000 1.997 905 A HA -0.218 4.100 4.320 -0.003 0.000 0.221 905 A C 1.770 179.397 177.584 0.071 0.000 1.172 905 A CA 1.713 53.770 52.037 0.033 0.000 0.645 905 A CB -0.696 18.256 19.000 -0.080 0.000 0.813 905 A HN 0.465 nan 8.150 nan 0.000 0.454 906 N N -1.492 117.162 118.700 -0.077 0.000 2.459 906 N HA -0.090 4.649 4.740 -0.003 0.000 0.181 906 N C 0.798 175.980 175.510 -0.546 0.000 1.046 906 N CA 1.045 53.922 53.050 -0.290 0.000 0.904 906 N CB -0.406 37.822 38.487 -0.431 0.000 0.964 906 N HN 0.703 nan 8.380 nan 0.000 0.444 907 Y N -0.476 119.658 120.300 -0.277 0.000 2.490 907 Y HA 0.088 4.637 4.550 -0.003 0.000 0.281 907 Y C 2.022 177.734 175.900 -0.313 0.000 1.174 907 Y CA -0.157 57.724 58.100 -0.364 0.000 1.295 907 Y CB -0.159 38.183 38.460 -0.196 0.000 1.062 907 Y HN 0.055 nan 8.280 nan 0.000 0.522 908 C N -1.320 117.902 119.300 -0.129 0.000 2.448 908 C HA -0.094 4.364 4.460 -0.003 0.000 0.280 908 C C 0.634 175.563 174.990 -0.102 0.000 1.398 908 C CA 0.801 59.788 59.018 -0.052 0.000 1.774 908 C CB -1.513 26.184 27.740 -0.071 0.000 1.888 908 C HN 0.709 nan 8.230 nan 0.000 0.519 909 H N 0.829 119.807 119.070 -0.153 0.000 2.756 909 H HA -0.150 4.405 4.556 -0.002 0.000 0.315 909 H C 0.691 175.867 175.328 -0.253 0.000 1.210 909 H CA 0.535 56.479 56.048 -0.174 0.000 1.150 909 H CB -1.598 28.100 29.762 -0.106 0.000 1.463 909 H HN 0.654 nan 8.280 nan 0.000 0.427 910 T N -2.345 111.987 114.554 -0.371 0.000 2.810 910 T HA 0.748 5.097 4.350 -0.003 0.000 0.277 910 T C 0.755 175.262 174.700 -0.322 0.000 0.973 910 T CA -0.170 61.668 62.100 -0.437 0.000 0.949 910 T CB 2.584 70.895 68.868 -0.928 0.000 1.075 910 T HN 0.597 nan 8.240 nan 0.000 0.537 911 S N -1.292 114.220 115.700 -0.313 0.000 2.703 911 S HA 0.312 4.780 4.470 -0.003 0.000 0.273 911 S C 0.747 175.030 174.600 -0.527 0.000 1.178 911 S CA -0.900 56.996 58.200 -0.507 0.000 0.838 911 S CB 1.311 64.314 63.200 -0.328 0.000 1.178 911 S HN 0.635 nan 8.310 nan 0.000 0.494 912 Q N 0.093 119.516 119.800 -0.628 0.000 2.084 912 Q HA -0.079 4.259 4.340 -0.003 0.000 0.202 912 Q C 2.188 178.105 176.000 -0.139 0.000 0.978 912 Q CA 2.023 57.630 55.803 -0.326 0.000 0.844 912 Q CB -0.657 27.928 28.738 -0.255 0.000 0.898 912 Q HN 0.874 nan 8.270 nan 0.000 0.426 913 A N 0.017 122.747 122.820 -0.149 0.000 2.067 913 A HA -0.076 4.243 4.320 -0.003 0.000 0.217 913 A C 0.451 177.990 177.584 -0.076 0.000 1.156 913 A CA 1.004 52.986 52.037 -0.092 0.000 0.683 913 A CB 0.201 19.146 19.000 -0.092 0.000 0.808 913 A HN 0.239 nan 8.150 nan 0.000 0.455 914 D N -1.587 118.753 120.400 -0.100 0.000 2.363 914 D HA 0.257 4.895 4.640 -0.003 0.000 0.258 914 D C -2.234 174.014 176.300 -0.087 0.000 1.259 914 D CA -1.565 52.386 54.000 -0.080 0.000 0.921 914 D CB 1.470 42.214 40.800 -0.094 0.000 1.201 914 D HN 0.065 nan 8.370 nan 0.000 0.524 915 P HA 0.113 nan 4.420 nan 0.000 0.245 915 P C 0.286 177.640 177.300 0.091 0.000 1.203 915 P CA -0.028 63.110 63.100 0.063 0.000 0.792 915 P CB 0.683 32.471 31.700 0.147 0.000 0.997 916 I N 0.973 121.570 120.570 0.046 0.000 2.342 916 I HA 0.394 4.563 4.170 -0.003 0.000 0.291 916 I C 1.051 177.191 176.117 0.039 0.000 1.010 916 I CA -0.265 61.085 61.300 0.084 0.000 1.308 916 I CB 0.804 38.838 38.000 0.055 0.000 1.400 916 I HN -0.123 nan 8.210 nan 0.000 0.488 917 G N 6.529 115.413 108.800 0.140 0.000 2.498 917 G HA2 0.746 4.705 3.960 -0.003 0.000 0.312 917 G HA3 0.746 4.705 3.960 -0.003 0.000 0.312 917 G C -1.060 173.893 174.900 0.087 0.000 1.230 917 G CA -0.619 44.540 45.100 0.099 0.000 0.968 917 G HN 0.428 nan 8.290 nan 0.000 0.481 918 L N 0.503 121.725 121.223 -0.002 0.000 2.334 918 L HA 0.710 5.049 4.340 -0.003 0.000 0.273 918 L C -0.564 176.337 176.870 0.053 0.000 1.013 918 L CA -0.923 53.816 54.840 -0.168 0.000 0.816 918 L CB 2.143 43.715 42.059 -0.812 0.000 1.278 918 L HN 0.401 nan 8.230 nan 0.000 0.431 919 I N 2.254 122.896 120.570 0.120 0.000 2.722 919 I HA 0.365 4.534 4.170 -0.003 0.000 0.292 919 I C -1.308 175.046 176.117 0.395 0.000 1.267 919 I CA -0.425 61.057 61.300 0.304 0.000 1.036 919 I CB 2.096 40.190 38.000 0.157 0.000 1.281 919 I HN 0.479 nan 8.210 nan 0.000 0.423 920 L N 6.803 128.332 121.223 0.510 0.000 2.375 920 L HA 0.537 4.875 4.340 -0.003 0.000 0.268 920 L C -0.888 176.263 176.870 0.468 0.000 1.058 920 L CA -0.817 54.304 54.840 0.468 0.000 0.803 920 L CB 1.569 43.892 42.059 0.439 0.000 1.212 920 L HN 0.463 nan 8.230 nan 0.000 0.451 921 L N 1.434 122.855 121.223 0.329 0.000 2.372 921 L HA 0.570 4.909 4.340 -0.003 0.000 0.273 921 L C -0.120 176.824 176.870 0.125 0.000 0.989 921 L CA -0.291 54.644 54.840 0.158 0.000 0.841 921 L CB 1.662 43.772 42.059 0.084 0.000 1.225 921 L HN 0.678 nan 8.230 nan 0.000 0.414 922 G N 1.788 110.629 108.800 0.069 0.000 2.448 922 G HA2 0.389 4.347 3.960 -0.003 0.000 0.324 922 G HA3 0.389 4.347 3.960 -0.003 0.000 0.324 922 G C -1.207 173.562 174.900 -0.217 0.000 1.203 922 G CA -0.380 44.689 45.100 -0.051 0.000 0.954 922 G HN 0.538 nan 8.290 nan 0.000 0.480 923 E N 0.359 120.396 120.200 -0.272 0.000 2.194 923 E HA 0.364 4.712 4.350 -0.003 0.000 0.284 923 E C -0.741 175.624 176.600 -0.392 0.000 1.035 923 E CA -0.503 55.716 56.400 -0.302 0.000 0.836 923 E CB 1.475 30.993 29.700 -0.304 0.000 1.070 923 E HN 0.328 nan 8.360 nan 0.000 0.401 924 V N 3.428 123.115 119.914 -0.380 0.000 2.444 924 V HA 0.635 4.754 4.120 -0.003 0.000 0.294 924 V C -0.456 175.517 176.094 -0.201 0.000 1.022 924 V CA -0.428 61.638 62.300 -0.389 0.000 0.850 924 V CB 1.277 32.639 31.823 -0.768 0.000 0.992 924 V HN 0.758 nan 8.190 nan 0.000 0.426 925 A N 6.668 129.456 122.820 -0.054 0.000 2.797 925 A HA 0.440 4.758 4.320 -0.003 0.000 0.296 925 A C 0.852 178.363 177.584 -0.121 0.000 1.580 925 A CA -0.151 51.861 52.037 -0.041 0.000 1.277 925 A CB -0.391 18.618 19.000 0.015 0.000 1.101 925 A HN 1.046 nan 8.150 nan 0.000 0.562 926 L N 2.326 123.470 121.223 -0.131 0.000 2.095 926 L HA 0.134 4.472 4.340 -0.003 0.000 0.204 926 L C 2.075 178.911 176.870 -0.058 0.000 1.080 926 L CA 1.022 55.813 54.840 -0.080 0.000 0.759 926 L CB -0.898 41.114 42.059 -0.080 0.000 0.914 926 L HN 0.911 nan 8.230 nan 0.000 0.439 927 G N 0.466 109.112 108.800 -0.256 0.000 2.574 927 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.286 927 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.286 927 G C -0.042 174.800 174.900 -0.096 0.000 1.212 927 G CA -0.015 44.795 45.100 -0.483 0.000 0.979 927 G HN 0.341 nan 8.290 nan 0.000 0.557 928 N N 1.710 120.644 118.700 0.390 0.000 2.406 928 N HA 0.399 5.138 4.740 -0.003 0.000 0.251 928 N C 0.434 176.042 175.510 0.164 0.000 1.069 928 N CA 0.219 53.431 53.050 0.270 0.000 0.947 928 N CB 0.664 39.287 38.487 0.226 0.000 1.111 928 N HN 0.470 nan 8.380 nan 0.000 0.497 929 M N 1.892 121.584 119.600 0.152 0.000 2.211 929 M HA 0.113 4.591 4.480 -0.003 0.000 0.356 929 M C -0.194 176.212 176.300 0.177 0.000 1.216 929 M CA -0.471 54.919 55.300 0.150 0.000 1.134 929 M CB 0.648 33.333 32.600 0.142 0.000 1.564 929 M HN 0.340 nan 8.290 nan 0.000 0.463 930 Y N 3.938 124.243 120.300 0.009 0.000 2.595 930 Y HA 0.202 4.750 4.550 -0.003 0.000 0.347 930 Y C -0.324 175.556 175.900 -0.033 0.000 1.025 930 Y CA -1.231 56.862 58.100 -0.012 0.000 1.295 930 Y CB -0.021 38.428 38.460 -0.019 0.000 1.147 930 Y HN 0.582 nan 8.280 nan 0.000 0.515 931 E N 7.055 127.214 120.200 -0.068 0.000 2.299 931 E HA 0.252 4.600 4.350 -0.003 0.000 0.272 931 E C -0.862 175.552 176.600 -0.310 0.000 1.043 931 E CA -0.101 56.193 56.400 -0.176 0.000 0.895 931 E CB 1.278 30.942 29.700 -0.059 0.000 1.011 931 E HN 0.572 nan 8.360 nan 0.000 0.432 932 L N 2.611 123.650 121.223 -0.307 0.000 2.362 932 L HA 0.327 4.665 4.340 -0.003 0.000 0.271 932 L C 0.929 177.759 176.870 -0.066 0.000 1.002 932 L CA -0.732 53.980 54.840 -0.214 0.000 0.818 932 L CB 1.801 43.752 42.059 -0.180 0.000 1.298 932 L HN 0.442 nan 8.230 nan 0.000 0.420 933 K N 1.049 121.442 120.400 -0.012 0.000 2.353 933 K HA 0.180 4.498 4.320 -0.003 0.000 0.195 933 K C -0.192 176.445 176.600 0.061 0.000 1.031 933 K CA 0.108 56.407 56.287 0.019 0.000 1.079 933 K CB 0.370 32.870 32.500 0.000 0.000 0.857 933 K HN 0.664 nan 8.250 nan 0.000 0.535 934 N N -0.038 118.715 118.700 0.089 0.000 2.525 934 N HA 0.376 5.115 4.740 -0.003 0.000 0.270 934 N C -1.034 174.515 175.510 0.064 0.000 1.321 934 N CA -0.793 52.293 53.050 0.059 0.000 0.797 934 N CB 1.457 39.947 38.487 0.006 0.000 1.529 934 N HN -0.184 nan 8.380 nan 0.000 0.491 935 A N 0.380 123.113 122.820 -0.145 0.000 2.536 935 A HA 0.375 4.693 4.320 -0.003 0.000 0.234 935 A C 0.146 177.531 177.584 -0.333 0.000 1.076 935 A CA 0.279 52.026 52.037 -0.484 0.000 0.769 935 A CB 0.000 18.735 19.000 -0.441 0.000 1.020 935 A HN 0.689 nan 8.150 nan 0.000 0.508 936 S N -0.254 115.193 115.700 -0.422 0.000 2.584 936 S HA 0.329 4.798 4.470 -0.003 0.000 0.282 936 S C -1.125 173.390 174.600 -0.141 0.000 1.138 936 S CA -0.708 57.367 58.200 -0.207 0.000 0.987 936 S CB 0.195 63.445 63.200 0.083 0.000 1.137 936 S HN 0.681 nan 8.310 nan 0.000 0.457 937 H N 4.798 123.921 119.070 0.087 0.000 2.970 937 H HA 0.275 4.829 4.556 -0.003 0.000 0.226 937 H C 0.448 175.847 175.328 0.119 0.000 1.909 937 H CA -0.091 56.024 56.048 0.112 0.000 1.388 937 H CB -0.907 28.902 29.762 0.078 0.000 1.773 937 H HN 0.519 nan 8.280 nan 0.000 0.559 938 I N 1.059 121.766 120.570 0.228 0.000 2.741 938 I HA -0.151 4.018 4.170 -0.003 0.000 0.288 938 I C 1.153 177.301 176.117 0.052 0.000 1.192 938 I CA 0.682 62.056 61.300 0.123 0.000 1.426 938 I CB 0.669 38.727 38.000 0.098 0.000 1.367 938 I HN 0.341 nan 8.210 nan 0.000 0.563 939 T N 4.457 119.011 114.554 -0.001 0.000 3.098 939 T HA 0.141 4.489 4.350 -0.003 0.000 0.246 939 T C 0.504 175.151 174.700 -0.089 0.000 0.983 939 T CA 0.143 62.231 62.100 -0.019 0.000 1.094 939 T CB 0.337 69.213 68.868 0.013 0.000 1.035 939 T HN 0.429 nan 8.240 nan 0.000 0.456 940 K N 1.112 121.459 120.400 -0.088 0.000 2.156 940 K HA 0.616 4.934 4.320 -0.003 0.000 0.254 940 K C -1.559 174.941 176.600 -0.167 0.000 0.950 940 K CA -0.826 55.394 56.287 -0.112 0.000 0.849 940 K CB 2.063 34.520 32.500 -0.073 0.000 1.100 940 K HN -0.045 nan 8.250 nan 0.000 0.434 941 L N 3.591 124.701 121.223 -0.188 0.000 2.295 941 L HA 0.396 4.734 4.340 -0.003 0.000 0.285 941 L C -2.393 174.346 176.870 -0.218 0.000 1.035 941 L CA -2.053 52.657 54.840 -0.216 0.000 0.806 941 L CB 0.876 42.825 42.059 -0.185 0.000 1.214 941 L HN 0.432 nan 8.230 nan 0.000 0.426 942 P HA 0.084 nan 4.420 nan 0.000 0.268 942 P C -0.974 176.184 177.300 -0.236 0.000 1.204 942 P CA -0.309 62.595 63.100 -0.326 0.000 0.768 942 P CB 0.267 31.631 31.700 -0.559 0.000 0.842 943 K N 2.247 122.547 120.400 -0.167 0.000 2.530 943 K HA 0.123 4.442 4.320 -0.003 0.000 0.280 943 K C 1.501 178.015 176.600 -0.144 0.000 1.004 943 K CA 1.305 57.516 56.287 -0.126 0.000 1.071 943 K CB -0.728 31.721 32.500 -0.085 0.000 0.876 943 K HN 0.882 nan 8.250 nan 0.000 0.487 944 G N 1.991 110.696 108.800 -0.159 0.000 2.176 944 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.253 944 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.253 944 G C -0.115 174.572 174.900 -0.355 0.000 0.979 944 G CA 0.007 44.996 45.100 -0.185 0.000 0.641 944 G HN 0.428 nan 8.290 nan 0.000 0.530 945 K N -0.167 120.011 120.400 -0.370 0.000 2.164 945 K HA 0.663 4.981 4.320 -0.003 0.000 0.258 945 K C 0.360 176.703 176.600 -0.428 0.000 0.951 945 K CA -0.599 55.481 56.287 -0.344 0.000 0.844 945 K CB 1.244 33.631 32.500 -0.188 0.000 1.099 945 K HN 0.443 nan 8.250 nan 0.000 0.435 946 H N -1.436 117.674 119.070 0.067 0.000 2.874 946 H HA 0.129 4.684 4.556 -0.002 0.000 0.264 946 H C 0.143 175.534 175.328 0.105 0.000 1.007 946 H CA -0.089 56.005 56.048 0.076 0.000 1.207 946 H CB 0.826 30.618 29.762 0.049 0.000 1.487 946 H HN 0.662 nan 8.280 nan 0.000 0.505 947 S N -0.799 115.024 115.700 0.206 0.000 2.636 947 S HA 0.516 4.985 4.470 -0.003 0.000 0.268 947 S C -1.302 173.440 174.600 0.236 0.000 1.159 947 S CA -1.031 57.309 58.200 0.234 0.000 0.815 947 S CB 1.552 64.840 63.200 0.147 0.000 1.130 947 S HN -0.091 nan 8.310 nan 0.000 0.471 948 V N 1.074 121.117 119.914 0.215 0.000 2.667 948 V HA 0.758 4.877 4.120 -0.003 0.000 0.308 948 V C -0.448 175.575 176.094 -0.118 0.000 1.048 948 V CA -0.617 61.716 62.300 0.056 0.000 0.928 948 V CB 1.807 33.649 31.823 0.032 0.000 1.004 948 V HN 0.991 nan 8.190 nan 0.000 0.444 949 K N 2.434 122.685 120.400 -0.248 0.000 2.613 949 K HA 0.597 4.915 4.320 -0.003 0.000 0.248 949 K C -0.157 176.170 176.600 -0.455 0.000 0.959 949 K CA -0.420 55.661 56.287 -0.342 0.000 0.855 949 K CB 1.417 33.809 32.500 -0.179 0.000 1.143 949 K HN 0.887 nan 8.250 nan 0.000 0.437 950 G N 4.875 113.343 108.800 -0.554 0.000 2.355 950 G HA2 0.315 4.273 3.960 -0.003 0.000 0.276 950 G HA3 0.315 4.273 3.960 -0.003 0.000 0.276 950 G C -0.233 174.556 174.900 -0.186 0.000 1.198 950 G CA -0.619 44.270 45.100 -0.353 0.000 0.876 950 G HN 0.537 nan 8.290 nan 0.000 0.478 951 L N 2.245 123.407 121.223 -0.102 0.000 2.349 951 L HA 0.566 4.904 4.340 -0.003 0.000 0.275 951 L C 1.089 177.950 176.870 -0.015 0.000 1.115 951 L CA -0.441 54.363 54.840 -0.061 0.000 0.820 951 L CB 1.205 43.239 42.059 -0.043 0.000 1.135 951 L HN 0.583 nan 8.230 nan 0.000 0.445 952 G N 1.292 110.091 108.800 -0.001 0.000 2.644 952 G HA2 0.391 4.350 3.960 -0.003 0.000 0.307 952 G HA3 0.391 4.350 3.960 -0.003 0.000 0.307 952 G C 0.136 175.029 174.900 -0.012 0.000 1.250 952 G CA -0.569 44.529 45.100 -0.004 0.000 0.996 952 G HN 0.649 nan 8.290 nan 0.000 0.489 953 K N -0.935 119.429 120.400 -0.061 0.000 2.366 953 K HA 0.086 4.404 4.320 -0.003 0.000 0.198 953 K C 0.215 176.812 176.600 -0.005 0.000 1.044 953 K CA 0.844 57.103 56.287 -0.047 0.000 0.973 953 K CB 0.190 32.636 32.500 -0.089 0.000 0.767 953 K HN 0.384 nan 8.250 nan 0.000 0.475 954 T N 0.457 115.031 114.554 0.033 0.000 2.893 954 T HA 0.649 4.997 4.350 -0.003 0.000 0.293 954 T C -1.176 173.658 174.700 0.223 0.000 1.027 954 T CA -0.857 61.328 62.100 0.142 0.000 0.988 954 T CB 2.078 71.087 68.868 0.234 0.000 1.043 954 T HN 0.129 nan 8.240 nan 0.000 0.461 955 A N 3.229 126.160 122.820 0.184 0.000 2.612 955 A HA 0.862 5.180 4.320 -0.003 0.000 0.293 955 A C -3.224 174.459 177.584 0.165 0.000 1.075 955 A CA -1.766 50.389 52.037 0.196 0.000 0.680 955 A CB 0.987 20.086 19.000 0.166 0.000 1.279 955 A HN 0.542 nan 8.150 nan 0.000 0.411 956 P HA 0.132 nan 4.420 nan 0.000 0.268 956 P C -0.820 176.541 177.300 0.103 0.000 1.208 956 P CA 0.196 63.383 63.100 0.145 0.000 0.777 956 P CB 0.417 32.217 31.700 0.167 0.000 0.875 957 D N 3.415 123.862 120.400 0.077 0.000 2.382 957 D HA 0.002 4.641 4.640 -0.003 0.000 0.259 957 D C -1.155 175.171 176.300 0.043 0.000 1.224 957 D CA -1.818 52.215 54.000 0.055 0.000 0.894 957 D CB 0.299 41.125 40.800 0.043 0.000 1.127 957 D HN 0.211 nan 8.370 nan 0.000 0.487 958 P HA -0.117 nan 4.420 nan 0.000 0.225 958 P C 1.089 178.399 177.300 0.017 0.000 1.148 958 P CA 0.723 63.842 63.100 0.032 0.000 0.779 958 P CB 0.298 32.022 31.700 0.039 0.000 0.780 959 T N 0.400 114.964 114.554 0.017 0.000 2.777 959 T HA -0.046 4.302 4.350 -0.003 0.000 0.266 959 T C 1.920 176.620 174.700 0.001 0.000 1.040 959 T CA 1.637 63.743 62.100 0.010 0.000 1.141 959 T CB -0.571 68.305 68.868 0.012 0.000 0.868 959 T HN 0.121 nan 8.240 nan 0.000 0.444 960 A N 1.126 123.946 122.820 0.000 0.000 2.235 960 A HA 0.178 4.497 4.320 -0.003 0.000 0.208 960 A C 1.213 178.776 177.584 -0.035 0.000 1.172 960 A CA 0.177 52.207 52.037 -0.012 0.000 0.786 960 A CB -0.609 18.389 19.000 -0.003 0.000 0.804 960 A HN 0.378 nan 8.150 nan 0.000 0.479 961 T N 2.261 116.792 114.554 -0.037 0.000 2.866 961 T HA 0.301 4.650 4.350 -0.003 0.000 0.293 961 T C 0.468 175.125 174.700 -0.072 0.000 1.005 961 T CA 0.795 62.855 62.100 -0.066 0.000 1.162 961 T CB 0.353 69.193 68.868 -0.047 0.000 0.968 961 T HN 0.426 nan 8.240 nan 0.000 0.530 962 T N 2.485 116.976 114.554 -0.106 0.000 2.841 962 T HA 0.637 4.985 4.350 -0.003 0.000 0.276 962 T C 0.116 174.758 174.700 -0.097 0.000 1.003 962 T CA -0.774 61.273 62.100 -0.090 0.000 0.995 962 T CB 1.640 70.451 68.868 -0.094 0.000 1.260 962 T HN 0.478 nan 8.240 nan 0.000 0.581 963 T N 1.472 115.981 114.554 -0.075 0.000 2.893 963 T HA 0.674 5.023 4.350 -0.003 0.000 0.291 963 T C -1.438 173.230 174.700 -0.054 0.000 1.028 963 T CA -0.591 61.472 62.100 -0.063 0.000 0.995 963 T CB 0.937 69.781 68.868 -0.039 0.000 1.051 963 T HN 0.386 nan 8.240 nan 0.000 0.470 964 L N 3.067 124.264 121.223 -0.044 0.000 2.518 964 L HA 0.329 4.668 4.340 -0.003 0.000 0.262 964 L C -0.784 176.088 176.870 0.002 0.000 0.982 964 L CA -0.339 54.491 54.840 -0.017 0.000 0.873 964 L CB 1.081 43.131 42.059 -0.015 0.000 1.198 964 L HN 0.832 nan 8.230 nan 0.000 0.427 965 D N 3.752 124.156 120.400 0.007 0.000 2.723 965 D HA -0.171 4.467 4.640 -0.003 0.000 0.236 965 D C 1.034 177.338 176.300 0.006 0.000 1.138 965 D CA 1.660 55.666 54.000 0.011 0.000 0.676 965 D CB -0.632 40.180 40.800 0.021 0.000 1.069 965 D HN 1.116 nan 8.370 nan 0.000 0.430 966 G N -1.737 107.061 108.800 -0.002 0.000 2.155 966 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.257 966 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.257 966 G C 0.325 175.220 174.900 -0.008 0.000 0.983 966 G CA 0.365 45.463 45.100 -0.003 0.000 0.676 966 G HN 0.969 nan 8.290 nan 0.000 0.528 967 V N 0.571 120.472 119.914 -0.021 0.000 2.459 967 V HA 0.411 4.530 4.120 -0.003 0.000 0.295 967 V C 0.463 176.516 176.094 -0.069 0.000 1.029 967 V CA -1.060 61.216 62.300 -0.040 0.000 0.874 967 V CB 1.799 33.596 31.823 -0.043 0.000 0.985 967 V HN 0.388 nan 8.190 nan 0.000 0.438 968 E N 2.754 122.904 120.200 -0.082 0.000 2.344 968 E HA 0.314 4.662 4.350 -0.003 0.000 0.270 968 E C -1.017 175.484 176.600 -0.166 0.000 1.021 968 E CA -0.186 56.151 56.400 -0.105 0.000 0.887 968 E CB 1.481 31.130 29.700 -0.085 0.000 0.997 968 E HN 0.433 nan 8.360 nan 0.000 0.429 969 V N 5.466 125.251 119.914 -0.215 0.000 2.349 969 V HA 0.188 4.306 4.120 -0.003 0.000 0.284 969 V C -2.255 173.581 176.094 -0.430 0.000 1.014 969 V CA -1.811 60.255 62.300 -0.390 0.000 0.826 969 V CB 1.343 32.926 31.823 -0.399 0.000 1.009 969 V HN 0.556 nan 8.190 nan 0.000 0.431 970 P HA 0.121 nan 4.420 nan 0.000 0.226 970 P C 0.591 177.736 177.300 -0.258 0.000 1.783 970 P CA -0.234 62.736 63.100 -0.217 0.000 0.980 970 P CB -0.162 31.526 31.700 -0.020 0.000 1.967 971 L N -2.194 118.816 121.223 -0.355 0.000 2.645 971 L HA 0.336 4.675 4.340 -0.003 0.000 0.235 971 L C 1.004 177.885 176.870 0.018 0.000 1.150 971 L CA -0.237 54.499 54.840 -0.173 0.000 0.911 971 L CB -1.341 40.588 42.059 -0.217 0.000 1.077 971 L HN -0.060 nan 8.230 nan 0.000 0.438 972 G N -0.026 108.786 108.800 0.020 0.000 2.594 972 G HA2 0.030 3.989 3.960 -0.003 0.000 0.243 972 G HA3 0.030 3.989 3.960 -0.003 0.000 0.243 972 G C -0.096 174.857 174.900 0.087 0.000 1.229 972 G CA -0.478 44.650 45.100 0.047 0.000 0.843 972 G HN 0.325 nan 8.290 nan 0.000 0.578 973 N N -0.335 118.408 118.700 0.071 0.000 2.482 973 N HA 0.114 4.853 4.740 -0.003 0.000 0.260 973 N C 0.881 176.441 175.510 0.084 0.000 1.236 973 N CA 0.271 53.366 53.050 0.075 0.000 0.938 973 N CB 0.903 39.421 38.487 0.051 0.000 1.128 973 N HN 0.520 nan 8.380 nan 0.000 0.448 974 G N 2.372 111.225 108.800 0.087 0.000 2.428 974 G HA2 0.226 4.185 3.960 -0.003 0.000 0.290 974 G HA3 0.226 4.185 3.960 -0.003 0.000 0.290 974 G C 0.078 175.027 174.900 0.082 0.000 0.996 974 G CA -0.019 45.140 45.100 0.099 0.000 1.406 974 G HN 0.392 nan 8.290 nan 0.000 0.445 975 I N 1.641 122.262 120.570 0.084 0.000 2.577 975 I HA 0.324 4.492 4.170 -0.003 0.000 0.305 975 I C 0.835 176.992 176.117 0.067 0.000 0.986 975 I CA -0.748 60.591 61.300 0.064 0.000 1.189 975 I CB 2.079 40.112 38.000 0.055 0.000 1.355 975 I HN 0.451 nan 8.210 nan 0.000 0.476 976 S N 2.733 118.461 115.700 0.048 0.000 2.489 976 S HA 0.488 4.956 4.470 -0.003 0.000 0.277 976 S C 0.091 174.713 174.600 0.036 0.000 1.230 976 S CA -0.705 57.519 58.200 0.039 0.000 1.053 976 S CB 0.329 63.542 63.200 0.022 0.000 0.955 976 S HN 0.716 nan 8.310 nan 0.000 0.488 977 T N 0.163 114.739 114.554 0.037 0.000 2.868 977 T HA 0.477 4.826 4.350 -0.003 0.000 0.292 977 T C 1.474 176.186 174.700 0.021 0.000 1.028 977 T CA -0.305 61.815 62.100 0.033 0.000 1.059 977 T CB 0.766 69.656 68.868 0.037 0.000 0.991 977 T HN 0.730 nan 8.240 nan 0.000 0.531 978 G N 0.652 109.464 108.800 0.020 0.000 2.559 978 G HA2 0.039 3.997 3.960 -0.003 0.000 0.216 978 G HA3 0.039 3.997 3.960 -0.003 0.000 0.216 978 G C 0.624 175.530 174.900 0.009 0.000 1.126 978 G CA -0.065 45.044 45.100 0.014 0.000 0.778 978 G HN 0.960 nan 8.290 nan 0.000 0.543 979 I N 0.870 121.446 120.570 0.009 0.000 2.471 979 I HA 0.159 4.328 4.170 -0.003 0.000 0.286 979 I C 0.903 177.018 176.117 -0.002 0.000 1.079 979 I CA -0.546 60.756 61.300 0.004 0.000 1.398 979 I CB 0.850 38.852 38.000 0.003 0.000 1.403 979 I HN 0.119 nan 8.210 nan 0.000 0.530 980 N N 5.555 124.253 118.700 -0.003 0.000 2.397 980 N HA -0.090 4.648 4.740 -0.003 0.000 0.190 980 N C 0.523 176.028 175.510 -0.008 0.000 1.099 980 N CA 0.171 53.217 53.050 -0.007 0.000 0.876 980 N CB -0.216 38.269 38.487 -0.005 0.000 1.143 980 N HN 0.735 nan 8.380 nan 0.000 0.468 981 D N 0.554 120.952 120.400 -0.004 0.000 2.400 981 D HA -0.000 4.638 4.640 -0.003 0.000 0.243 981 D C -0.229 176.069 176.300 -0.003 0.000 1.184 981 D CA -0.035 53.964 54.000 -0.003 0.000 0.853 981 D CB -0.350 40.450 40.800 -0.001 0.000 0.944 981 D HN 0.063 nan 8.370 nan 0.000 0.501 982 T N -0.904 113.646 114.554 -0.005 0.000 2.902 982 T HA 0.253 4.601 4.350 -0.003 0.000 0.283 982 T C 1.043 175.741 174.700 -0.004 0.000 1.009 982 T CA -0.627 61.473 62.100 -0.001 0.000 1.051 982 T CB 1.439 70.305 68.868 -0.004 0.000 0.999 982 T HN 0.179 nan 8.240 nan 0.000 0.474 983 C N 3.492 122.797 119.300 0.009 0.000 2.533 983 C HA 0.335 4.794 4.460 -0.003 0.000 0.272 983 C C 0.885 175.877 174.990 0.003 0.000 1.371 983 C CA -0.437 58.584 59.018 0.005 0.000 1.758 983 C CB -1.221 26.526 27.740 0.011 0.000 1.972 983 C HN 0.607 nan 8.230 nan 0.000 0.522 984 L N 1.011 122.245 121.223 0.018 0.000 2.375 984 L HA 0.272 4.611 4.340 -0.003 0.000 0.271 984 L C 0.939 177.756 176.870 -0.088 0.000 1.107 984 L CA -0.304 54.542 54.840 0.010 0.000 0.806 984 L CB 0.567 42.676 42.059 0.084 0.000 1.146 984 L HN 0.185 nan 8.230 nan 0.000 0.447 985 L N 1.569 122.667 121.223 -0.208 0.000 2.249 985 L HA 0.069 4.408 4.340 -0.003 0.000 0.207 985 L C -0.259 176.174 176.870 -0.729 0.000 1.090 985 L CA 0.798 55.318 54.840 -0.533 0.000 0.802 985 L CB 0.032 41.597 42.059 -0.822 0.000 0.947 985 L HN 0.455 nan 8.230 nan 0.000 0.453 986 Y N -1.468 118.881 120.300 0.082 0.000 2.576 986 Y HA 0.360 4.908 4.550 -0.002 0.000 0.346 986 Y C 0.086 176.037 175.900 0.085 0.000 1.018 986 Y CA -2.020 56.139 58.100 0.098 0.000 1.050 986 Y CB 0.527 39.076 38.460 0.148 0.000 1.280 986 Y HN -0.158 nan 8.280 nan 0.000 0.474 987 N N 1.553 120.385 118.700 0.221 0.000 2.482 987 N HA 0.189 4.928 4.740 -0.003 0.000 0.260 987 N C -0.901 174.611 175.510 0.004 0.000 1.236 987 N CA -0.044 53.003 53.050 -0.005 0.000 0.938 987 N CB 0.562 38.962 38.487 -0.144 0.000 1.128 987 N HN 0.641 nan 8.380 nan 0.000 0.448 988 E N 0.789 120.875 120.200 -0.190 0.000 2.292 988 E HA 0.308 4.656 4.350 -0.003 0.000 0.272 988 E C -1.234 175.206 176.600 -0.268 0.000 0.881 988 E CA -0.503 55.894 56.400 -0.006 0.000 0.754 988 E CB 1.553 31.386 29.700 0.221 0.000 1.201 988 E HN 0.423 nan 8.360 nan 0.000 0.425 989 Y N 1.557 121.929 120.300 0.119 0.000 2.376 989 Y HA 0.485 5.033 4.550 -0.002 0.000 0.340 989 Y C -0.397 175.492 175.900 -0.019 0.000 0.965 989 Y CA -0.947 57.178 58.100 0.043 0.000 1.078 989 Y CB 1.139 39.663 38.460 0.106 0.000 1.193 989 Y HN 0.331 nan 8.280 nan 0.000 0.452 990 I N 4.030 124.563 120.570 -0.062 0.000 2.466 990 I HA 0.512 4.680 4.170 -0.003 0.000 0.289 990 I C -0.625 175.285 176.117 -0.345 0.000 1.026 990 I CA -0.973 60.099 61.300 -0.379 0.000 1.078 990 I CB 1.786 39.336 38.000 -0.750 0.000 1.249 990 I HN 0.359 nan 8.210 nan 0.000 0.429 991 V N 2.552 122.258 119.914 -0.347 0.000 2.667 991 V HA 0.508 4.626 4.120 -0.003 0.000 0.308 991 V C -0.591 175.195 176.094 -0.515 0.000 1.048 991 V CA -0.394 61.755 62.300 -0.251 0.000 0.928 991 V CB 1.477 33.243 31.823 -0.095 0.000 1.004 991 V HN 0.655 nan 8.190 nan 0.000 0.444 992 Y N 0.493 120.780 120.300 -0.020 0.000 2.636 992 Y HA 0.497 5.046 4.550 -0.003 0.000 0.260 992 Y C 0.505 176.394 175.900 -0.017 0.000 1.177 992 Y CA -0.471 57.619 58.100 -0.016 0.000 1.209 992 Y CB 0.568 39.028 38.460 0.001 0.000 1.166 992 Y HN 0.753 nan 8.280 nan 0.000 0.531 993 D N -0.288 120.129 120.400 0.028 0.000 2.696 993 D HA 0.127 4.765 4.640 -0.003 0.000 0.251 993 D C 0.648 176.918 176.300 -0.050 0.000 1.188 993 D CA -0.153 53.852 54.000 0.008 0.000 0.876 993 D CB 2.799 43.602 40.800 0.006 0.000 1.334 993 D HN -0.036 nan 8.370 nan 0.000 0.540 994 V N 3.591 123.497 119.914 -0.014 0.000 2.828 994 V HA -0.186 3.932 4.120 -0.003 0.000 0.260 994 V C 1.991 178.082 176.094 -0.006 0.000 1.101 994 V CA 2.387 64.678 62.300 -0.015 0.000 1.123 994 V CB -0.292 31.529 31.823 -0.003 0.000 0.704 994 V HN 0.675 nan 8.190 nan 0.000 0.493 995 A N -1.769 121.051 122.820 0.001 0.000 2.275 995 A HA 0.020 4.338 4.320 -0.003 0.000 0.212 995 A C 1.815 179.324 177.584 -0.125 0.000 1.201 995 A CA 0.224 52.305 52.037 0.073 0.000 0.843 995 A CB -0.157 19.008 19.000 0.274 0.000 0.873 995 A HN 0.605 nan 8.150 nan 0.000 0.492 996 Q N -0.468 119.068 119.800 -0.439 0.000 2.415 996 Q HA 0.178 4.516 4.340 -0.003 0.000 0.206 996 Q C -0.090 175.835 176.000 -0.125 0.000 0.946 996 Q CA 0.227 55.641 55.803 -0.648 0.000 0.951 996 Q CB 0.270 28.609 28.738 -0.665 0.000 1.026 996 Q HN 0.423 nan 8.270 nan 0.000 0.510 997 V N -0.382 119.507 119.914 -0.042 0.000 2.841 997 V HA 0.478 4.596 4.120 -0.003 0.000 0.310 997 V C -1.800 174.120 176.094 -0.290 0.000 1.090 997 V CA -0.865 61.329 62.300 -0.177 0.000 0.930 997 V CB 2.216 33.996 31.823 -0.072 0.000 1.014 997 V HN 0.216 nan 8.190 nan 0.000 0.425 998 N N 5.550 123.924 118.700 -0.544 0.000 2.549 998 N HA 0.432 5.171 4.740 -0.003 0.000 0.281 998 N C -1.098 174.226 175.510 -0.311 0.000 1.084 998 N CA -0.700 52.045 53.050 -0.507 0.000 0.862 998 N CB 1.336 39.253 38.487 -0.951 0.000 1.333 998 N HN 0.748 nan 8.380 nan 0.000 0.523 999 L N 3.377 124.500 121.223 -0.166 0.000 2.453 999 L HA 0.109 4.448 4.340 -0.003 0.000 0.272 999 L C 1.362 178.150 176.870 -0.135 0.000 1.182 999 L CA 0.009 54.794 54.840 -0.091 0.000 0.858 999 L CB 0.679 42.727 42.059 -0.019 0.000 1.120 999 L HN 0.532 nan 8.230 nan 0.000 0.474 1000 K N 2.388 122.705 120.400 -0.139 0.000 2.354 1000 K HA 0.229 4.547 4.320 -0.003 0.000 0.210 1000 K C -0.355 175.949 176.600 -0.493 0.000 1.184 1000 K CA 0.762 56.837 56.287 -0.353 0.000 0.880 1000 K CB 0.393 32.660 32.500 -0.389 0.000 1.328 1000 K HN 0.317 nan 8.250 nan 0.000 0.466 1001 Y N -0.043 120.295 120.300 0.063 0.000 2.536 1001 Y HA 0.556 5.104 4.550 -0.003 0.000 0.347 1001 Y C -0.476 175.528 175.900 0.174 0.000 1.000 1001 Y CA -0.982 57.187 58.100 0.114 0.000 1.051 1001 Y CB 2.028 40.541 38.460 0.088 0.000 1.259 1001 Y HN -0.160 nan 8.280 nan 0.000 0.468 1002 L N 3.215 124.670 121.223 0.386 0.000 2.376 1002 L HA 0.611 4.950 4.340 -0.003 0.000 0.275 1002 L C -1.940 175.153 176.870 0.372 0.000 0.987 1002 L CA -0.815 54.224 54.840 0.331 0.000 0.828 1002 L CB 1.001 43.205 42.059 0.242 0.000 1.249 1002 L HN 0.535 nan 8.230 nan 0.000 0.409 1003 L N 4.574 125.965 121.223 0.279 0.000 2.325 1003 L HA 0.487 4.825 4.340 -0.003 0.000 0.278 1003 L C -0.260 176.700 176.870 0.151 0.000 1.023 1003 L CA -0.220 54.744 54.840 0.207 0.000 0.811 1003 L CB 1.610 43.771 42.059 0.171 0.000 1.249 1003 L HN 0.441 nan 8.230 nan 0.000 0.431 1004 K N 2.952 123.437 120.400 0.142 0.000 2.281 1004 K HA 0.630 4.949 4.320 -0.003 0.000 0.272 1004 K C -1.320 175.312 176.600 0.054 0.000 1.048 1004 K CA -0.271 56.085 56.287 0.115 0.000 0.898 1004 K CB 0.496 33.107 32.500 0.185 0.000 1.128 1004 K HN 0.512 nan 8.250 nan 0.000 0.460 1005 L N 3.461 124.715 121.223 0.050 0.000 2.331 1005 L HA 0.471 4.810 4.340 -0.003 0.000 0.275 1005 L C -0.504 176.411 176.870 0.076 0.000 1.022 1005 L CA -1.094 53.741 54.840 -0.007 0.000 0.812 1005 L CB 1.664 43.651 42.059 -0.120 0.000 1.257 1005 L HN 0.450 nan 8.230 nan 0.000 0.435 1006 K N 2.401 122.804 120.400 0.005 0.000 2.425 1006 K HA 0.399 4.718 4.320 -0.003 0.000 0.259 1006 K C -1.325 175.288 176.600 0.022 0.000 0.978 1006 K CA -0.176 56.160 56.287 0.083 0.000 0.883 1006 K CB 0.453 32.979 32.500 0.043 0.000 1.110 1006 K HN 0.141 nan 8.250 nan 0.000 0.436 1007 F N 3.321 123.207 119.950 -0.107 0.000 2.434 1007 F HA 0.229 4.755 4.527 -0.002 0.000 0.358 1007 F C 0.534 176.260 175.800 -0.123 0.000 1.136 1007 F CA -0.552 57.307 58.000 -0.234 0.000 1.157 1007 F CB 0.383 39.147 39.000 -0.394 0.000 1.167 1007 F HN 0.553 nan 8.300 nan 0.000 0.539 1008 N N 3.677 122.388 118.700 0.018 0.000 2.437 1008 N HA 0.149 4.888 4.740 -0.003 0.000 0.243 1008 N C -1.212 174.335 175.510 0.062 0.000 1.041 1008 N CA -0.287 52.812 53.050 0.082 0.000 0.940 1008 N CB 0.182 38.703 38.487 0.057 0.000 1.133 1008 N HN 0.303 nan 8.380 nan 0.000 0.506 1009 Y N 2.203 122.594 120.300 0.151 0.000 2.359 1009 Y HA 0.159 4.707 4.550 -0.002 0.000 0.330 1009 Y C 0.761 176.728 175.900 0.111 0.000 1.143 1009 Y CA -0.167 58.031 58.100 0.163 0.000 1.318 1009 Y CB 0.824 39.358 38.460 0.123 0.000 1.234 1009 Y HN 0.244 nan 8.280 nan 0.000 0.522 1010 K N 3.579 124.119 120.400 0.233 0.000 2.378 1010 K HA 0.176 4.495 4.320 -0.003 0.000 0.288 1010 K C 0.030 176.712 176.600 0.137 0.000 1.057 1010 K CA -0.101 56.269 56.287 0.139 0.000 0.971 1010 K CB 0.015 32.568 32.500 0.089 0.000 0.975 1010 K HN 0.729 nan 8.250 nan 0.000 0.475 1011 T N 0.000 114.614 114.554 0.101 0.000 3.816 1011 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 1011 T CA 0.000 62.146 62.100 0.076 0.000 1.349 1011 T CB 0.000 68.911 68.868 0.072 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658