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 2pax_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 0.000 176.591 176.600 -0.014 0.000 0.988 662 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 662 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 663 S N 0.662 116.351 115.700 -0.019 0.000 2.549 663 S HA 0.094 4.562 4.470 -0.003 0.000 0.286 663 S C 0.637 175.216 174.600 -0.035 0.000 1.314 663 S CA 0.423 58.604 58.200 -0.030 0.000 1.062 663 S CB 0.337 63.515 63.200 -0.035 0.000 0.865 663 S HN 0.444 nan 8.310 nan 0.000 0.498 664 K N 2.868 123.240 120.400 -0.046 0.000 2.356 664 K HA 0.176 4.494 4.320 -0.003 0.000 0.195 664 K C -0.019 176.540 176.600 -0.068 0.000 1.037 664 K CA -0.106 56.154 56.287 -0.044 0.000 1.014 664 K CB 0.022 32.503 32.500 -0.033 0.000 0.815 664 K HN 0.375 nan 8.250 nan 0.000 0.507 665 L N 1.449 122.604 121.223 -0.113 0.000 2.467 665 L HA 0.091 4.430 4.340 -0.003 0.000 0.270 665 L C 0.613 177.438 176.870 -0.075 0.000 1.205 665 L CA -0.059 54.688 54.840 -0.155 0.000 0.828 665 L CB 0.014 41.919 42.059 -0.256 0.000 1.101 665 L HN 0.098 nan 8.230 nan 0.000 0.479 666 A N 2.819 125.611 122.820 -0.047 0.000 2.406 666 A HA 0.119 4.437 4.320 -0.003 0.000 0.243 666 A C 1.419 179.013 177.584 0.016 0.000 1.082 666 A CA -0.014 52.025 52.037 0.003 0.000 0.786 666 A CB -0.041 18.982 19.000 0.038 0.000 1.029 666 A HN 0.857 nan 8.150 nan 0.000 0.495 667 K N 0.687 121.104 120.400 0.029 0.000 2.032 667 K HA -0.110 4.209 4.320 -0.003 0.000 0.209 667 K C -0.921 175.723 176.600 0.073 0.000 1.048 667 K CA 1.984 58.294 56.287 0.037 0.000 0.927 667 K CB -1.003 31.516 32.500 0.032 0.000 0.712 667 K HN 0.530 nan 8.250 nan 0.000 0.441 668 P HA -0.173 nan 4.420 nan 0.000 0.216 668 P C 1.070 178.531 177.300 0.268 0.000 1.150 668 P CA 1.392 64.628 63.100 0.227 0.000 0.843 668 P CB 0.016 31.868 31.700 0.253 0.000 0.787 669 I N -1.270 119.418 120.570 0.197 0.000 2.439 669 I HA -0.222 3.947 4.170 -0.003 0.000 0.251 669 I C 2.458 178.559 176.117 -0.027 0.000 1.139 669 I CA 1.283 62.592 61.300 0.014 0.000 1.438 669 I CB -0.578 37.410 38.000 -0.020 0.000 1.085 669 I HN -0.002 nan 8.210 nan 0.000 0.427 670 Q N 0.600 120.400 119.800 -0.000 0.000 2.046 670 Q HA -0.206 4.132 4.340 -0.003 0.000 0.200 670 Q C 1.744 177.760 176.000 0.027 0.000 0.975 670 Q CA 1.515 57.320 55.803 0.003 0.000 0.836 670 Q CB -0.099 28.641 28.738 0.003 0.000 0.896 670 Q HN 0.438 nan 8.270 nan 0.000 0.428 671 D N 0.686 121.110 120.400 0.040 0.000 2.178 671 D HA -0.149 4.489 4.640 -0.003 0.000 0.201 671 D C 1.804 178.122 176.300 0.030 0.000 0.980 671 D CA 0.685 54.712 54.000 0.046 0.000 0.842 671 D CB -0.111 40.728 40.800 0.065 0.000 0.948 671 D HN 0.108 nan 8.370 nan 0.000 0.472 672 L N 0.493 121.713 121.223 -0.005 0.000 2.027 672 L HA -0.105 4.234 4.340 -0.003 0.000 0.206 672 L C 1.958 178.813 176.870 -0.026 0.000 1.074 672 L CA 1.265 56.054 54.840 -0.085 0.000 0.745 672 L CB -0.302 41.561 42.059 -0.327 0.000 0.898 672 L HN -0.080 nan 8.230 nan 0.000 0.433 673 I N -0.068 120.525 120.570 0.038 0.000 2.179 673 I HA -0.282 3.887 4.170 -0.003 0.000 0.242 673 I C 2.455 178.703 176.117 0.218 0.000 1.088 673 I CA 1.438 62.840 61.300 0.170 0.000 1.357 673 I CB -1.225 36.892 38.000 0.195 0.000 1.051 673 I HN 0.365 nan 8.210 nan 0.000 0.409 674 K N 0.226 120.704 120.400 0.131 0.000 2.063 674 K HA -0.200 4.119 4.320 -0.003 0.000 0.208 674 K C 2.148 178.818 176.600 0.117 0.000 1.048 674 K CA 1.477 57.837 56.287 0.122 0.000 0.928 674 K CB -0.214 32.328 32.500 0.070 0.000 0.713 674 K HN 0.291 nan 8.250 nan 0.000 0.442 675 M N 1.474 121.116 119.600 0.070 0.000 2.132 675 M HA -0.108 4.371 4.480 -0.003 0.000 0.263 675 M C 2.073 178.390 176.300 0.028 0.000 1.065 675 M CA 1.566 56.889 55.300 0.038 0.000 1.122 675 M CB -0.080 32.522 32.600 0.004 0.000 1.365 675 M HN 0.210 nan 8.290 nan 0.000 0.411 676 I N -2.926 117.645 120.570 0.002 0.000 2.928 676 I HA -0.060 4.108 4.170 -0.003 0.000 0.266 676 I C 0.606 176.617 176.117 -0.177 0.000 1.234 676 I CA 0.901 62.147 61.300 -0.091 0.000 1.483 676 I CB -0.395 37.510 38.000 -0.158 0.000 1.097 676 I HN 0.103 nan 8.210 nan 0.000 0.455 677 F N 1.582 121.564 119.950 0.053 0.000 2.653 677 F HA 0.287 4.812 4.527 -0.003 0.000 0.304 677 F C 0.492 176.325 175.800 0.056 0.000 1.092 677 F CA -0.790 57.243 58.000 0.055 0.000 1.279 677 F CB -0.198 38.825 39.000 0.038 0.000 1.044 677 F HN 0.047 nan 8.300 nan 0.000 0.564 678 D N 0.242 120.752 120.400 0.183 0.000 2.412 678 D HA 0.028 4.666 4.640 -0.003 0.000 0.257 678 D C 1.253 177.629 176.300 0.126 0.000 1.217 678 D CA 0.300 54.377 54.000 0.129 0.000 0.897 678 D CB 1.164 42.011 40.800 0.078 0.000 1.132 678 D HN -0.029 nan 8.370 nan 0.000 0.493 679 V N 3.978 123.974 119.914 0.137 0.000 2.515 679 V HA -0.171 3.947 4.120 -0.003 0.000 0.250 679 V C 2.189 178.330 176.094 0.078 0.000 1.058 679 V CA 1.682 64.069 62.300 0.146 0.000 1.064 679 V CB -0.608 31.322 31.823 0.177 0.000 0.675 679 V HN 0.716 nan 8.190 nan 0.000 0.461 680 E N 0.231 120.462 120.200 0.053 0.000 2.150 680 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 680 E C 2.291 178.891 176.600 0.001 0.000 0.985 680 E CA 1.361 57.772 56.400 0.019 0.000 0.814 680 E CB 0.004 29.712 29.700 0.013 0.000 0.752 680 E HN 0.603 nan 8.360 nan 0.000 0.466 681 S N 0.417 116.125 115.700 0.013 0.000 2.383 681 S HA -0.116 4.353 4.470 -0.003 0.000 0.227 681 S C 1.916 176.510 174.600 -0.010 0.000 1.026 681 S CA 1.158 59.355 58.200 -0.005 0.000 0.981 681 S CB -0.125 63.081 63.200 0.009 0.000 0.818 681 S HN 0.317 nan 8.310 nan 0.000 0.472 682 M N 1.263 120.873 119.600 0.017 0.000 2.108 682 M HA -0.157 4.322 4.480 -0.003 0.000 0.261 682 M C 2.079 178.362 176.300 -0.030 0.000 1.066 682 M CA 1.471 56.778 55.300 0.011 0.000 1.107 682 M CB -0.543 32.080 32.600 0.039 0.000 1.356 682 M HN 0.197 nan 8.290 nan 0.000 0.406 683 K N 0.323 120.698 120.400 -0.041 0.000 2.057 683 K HA -0.150 4.168 4.320 -0.003 0.000 0.206 683 K C 2.077 178.626 176.600 -0.084 0.000 1.050 683 K CA 1.107 57.355 56.287 -0.065 0.000 0.935 683 K CB -0.286 32.181 32.500 -0.056 0.000 0.715 683 K HN 0.284 nan 8.250 nan 0.000 0.439 684 K N 1.289 121.638 120.400 -0.084 0.000 2.032 684 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 684 K C 2.192 178.680 176.600 -0.187 0.000 1.048 684 K CA 1.437 57.653 56.287 -0.117 0.000 0.927 684 K CB -0.169 32.271 32.500 -0.100 0.000 0.712 684 K HN 0.122 nan 8.250 nan 0.000 0.441 685 A N 1.317 124.027 122.820 -0.184 0.000 1.892 685 A HA -0.214 4.105 4.320 -0.003 0.000 0.218 685 A C 2.183 179.525 177.584 -0.403 0.000 1.188 685 A CA 2.116 53.960 52.037 -0.321 0.000 0.631 685 A CB -0.543 18.388 19.000 -0.114 0.000 0.822 685 A HN 0.408 nan 8.150 nan 0.000 0.447 686 M N -0.930 118.605 119.600 -0.108 0.000 2.175 686 M HA -0.108 4.370 4.480 -0.003 0.000 0.264 686 M C 2.058 178.304 176.300 -0.089 0.000 1.063 686 M CA 1.184 56.490 55.300 0.011 0.000 1.119 686 M CB -0.347 32.246 32.600 -0.012 0.000 1.377 686 M HN 0.247 nan 8.290 nan 0.000 0.415 687 V N 0.392 120.220 119.914 -0.143 0.000 2.427 687 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 687 V C 1.960 177.953 176.094 -0.169 0.000 1.051 687 V CA 1.789 64.005 62.300 -0.141 0.000 1.048 687 V CB -0.653 31.096 31.823 -0.123 0.000 0.666 687 V HN 0.478 nan 8.190 nan 0.000 0.456 688 E N -0.528 119.504 120.200 -0.279 0.000 2.204 688 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 688 E C 1.712 178.132 176.600 -0.299 0.000 0.989 688 E CA 1.068 57.266 56.400 -0.337 0.000 0.824 688 E CB -0.081 29.322 29.700 -0.495 0.000 0.756 688 E HN 0.614 nan 8.360 nan 0.000 0.477 689 F N 0.779 120.674 119.950 -0.091 0.000 2.797 689 F HA 0.104 4.630 4.527 -0.003 0.000 0.302 689 F C 0.377 176.125 175.800 -0.086 0.000 1.130 689 F CA 0.388 58.346 58.000 -0.071 0.000 1.387 689 F CB -0.115 38.827 39.000 -0.097 0.000 1.107 689 F HN -0.096 nan 8.300 nan 0.000 0.577 690 E N -0.900 119.299 120.200 -0.003 0.000 2.957 690 E HA -0.243 4.105 4.350 -0.003 0.000 0.287 690 E C -0.077 176.312 176.600 -0.353 0.000 0.976 690 E CA 0.037 56.364 56.400 -0.121 0.000 0.907 690 E CB -2.113 27.583 29.700 -0.006 0.000 1.456 690 E HN 0.249 nan 8.360 nan 0.000 0.421 691 I N 1.340 121.717 120.570 -0.322 0.000 2.720 691 I HA 0.027 4.195 4.170 -0.003 0.000 0.287 691 I C 0.866 176.827 176.117 -0.260 0.000 1.090 691 I CA 0.221 61.280 61.300 -0.402 0.000 1.384 691 I CB 0.403 38.247 38.000 -0.261 0.000 1.420 691 I HN -0.049 nan 8.210 nan 0.000 0.575 692 D N 5.302 125.567 120.400 -0.224 0.000 2.411 692 D HA 0.155 4.794 4.640 -0.003 0.000 0.225 692 D C 0.846 177.075 176.300 -0.117 0.000 1.156 692 D CA 0.045 53.957 54.000 -0.147 0.000 0.874 692 D CB 0.640 41.372 40.800 -0.114 0.000 1.034 692 D HN 0.426 nan 8.370 nan 0.000 0.502 693 L N 2.572 123.731 121.223 -0.107 0.000 2.362 693 L HA -0.144 4.194 4.340 -0.003 0.000 0.219 693 L C 2.113 178.939 176.870 -0.073 0.000 1.134 693 L CA 0.625 55.410 54.840 -0.093 0.000 0.807 693 L CB 0.042 42.048 42.059 -0.087 0.000 0.927 693 L HN 0.368 nan 8.230 nan 0.000 0.447 694 Q N -0.194 119.568 119.800 -0.064 0.000 2.096 694 Q HA -0.084 4.255 4.340 -0.003 0.000 0.197 694 Q C 2.083 178.056 176.000 -0.045 0.000 0.964 694 Q CA 1.066 56.841 55.803 -0.048 0.000 0.838 694 Q CB 0.020 28.734 28.738 -0.040 0.000 0.906 694 Q HN 0.339 nan 8.270 nan 0.000 0.444 695 K N -0.642 119.728 120.400 -0.050 0.000 2.211 695 K HA 0.159 4.477 4.320 -0.003 0.000 0.201 695 K C 0.718 177.287 176.600 -0.052 0.000 1.052 695 K CA 0.302 56.564 56.287 -0.042 0.000 0.973 695 K CB 0.479 32.957 32.500 -0.037 0.000 0.766 695 K HN 0.137 nan 8.250 nan 0.000 0.466 696 M N 2.602 122.159 119.600 -0.071 0.000 2.182 696 M HA 0.237 4.716 4.480 -0.003 0.000 0.285 696 M C -2.621 173.621 176.300 -0.097 0.000 0.956 696 M CA -2.019 53.230 55.300 -0.084 0.000 0.878 696 M CB 1.572 34.109 32.600 -0.104 0.000 1.373 696 M HN -0.194 nan 8.290 nan 0.000 0.393 697 P HA 0.166 nan 4.420 nan 0.000 0.276 697 P C 0.972 178.172 177.300 -0.167 0.000 1.252 697 P CA -0.458 62.577 63.100 -0.108 0.000 0.802 697 P CB 1.421 33.078 31.700 -0.072 0.000 1.035 698 L N 0.975 122.036 121.223 -0.269 0.000 2.089 698 L HA -0.192 4.147 4.340 -0.003 0.000 0.213 698 L C 2.554 179.133 176.870 -0.485 0.000 1.079 698 L CA 2.303 56.834 54.840 -0.515 0.000 0.758 698 L CB -1.235 40.266 42.059 -0.930 0.000 0.891 698 L HN 0.593 nan 8.230 nan 0.000 0.433 699 G N -1.138 107.518 108.800 -0.240 0.000 2.679 699 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.212 699 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.212 699 G C 1.629 176.539 174.900 0.017 0.000 1.137 699 G CA 0.209 45.331 45.100 0.035 0.000 0.787 699 G HN 0.292 nan 8.290 nan 0.000 0.534 700 K N -0.228 120.148 120.400 -0.041 0.000 2.262 700 K HA 0.209 4.527 4.320 -0.003 0.000 0.200 700 K C 0.723 177.304 176.600 -0.031 0.000 1.049 700 K CA -0.339 55.931 56.287 -0.029 0.000 0.979 700 K CB -0.134 32.339 32.500 -0.045 0.000 0.773 700 K HN 0.199 nan 8.250 nan 0.000 0.474 701 L N 2.872 124.065 121.223 -0.050 0.000 2.628 701 L HA -0.065 4.274 4.340 -0.003 0.000 0.274 701 L C 0.118 176.984 176.870 -0.007 0.000 1.209 701 L CA -0.005 54.809 54.840 -0.043 0.000 0.930 701 L CB 0.332 42.358 42.059 -0.055 0.000 1.183 701 L HN 0.230 nan 8.230 nan 0.000 0.492 702 S N 1.888 117.581 115.700 -0.011 0.000 2.570 702 S HA 0.411 4.880 4.470 -0.003 0.000 0.286 702 S C 0.374 174.978 174.600 0.007 0.000 1.099 702 S CA -1.081 57.124 58.200 0.007 0.000 0.913 702 S CB 2.196 65.401 63.200 0.008 0.000 1.085 702 S HN 0.556 nan 8.310 nan 0.000 0.480 703 K N 0.707 121.120 120.400 0.023 0.000 2.097 703 K HA -0.064 4.254 4.320 -0.003 0.000 0.206 703 K C 2.071 178.694 176.600 0.038 0.000 1.049 703 K CA 1.392 57.700 56.287 0.035 0.000 0.933 703 K CB -0.194 32.331 32.500 0.041 0.000 0.717 703 K HN 0.560 nan 8.250 nan 0.000 0.442 704 R N 0.784 121.300 120.500 0.028 0.000 2.081 704 R HA -0.158 4.181 4.340 -0.003 0.000 0.235 704 R C 2.386 178.698 176.300 0.020 0.000 1.131 704 R CA 1.461 57.578 56.100 0.028 0.000 0.960 704 R CB -0.325 29.987 30.300 0.019 0.000 0.856 704 R HN 0.301 nan 8.270 nan 0.000 0.436 705 Q N 0.876 120.675 119.800 -0.000 0.000 2.084 705 Q HA -0.175 4.164 4.340 -0.003 0.000 0.202 705 Q C 1.972 177.947 176.000 -0.041 0.000 0.978 705 Q CA 1.665 57.452 55.803 -0.027 0.000 0.844 705 Q CB -0.042 28.669 28.738 -0.045 0.000 0.898 705 Q HN 0.403 nan 8.270 nan 0.000 0.426 706 I N 0.569 121.118 120.570 -0.034 0.000 2.315 706 I HA -0.280 3.889 4.170 -0.003 0.000 0.248 706 I C 2.534 178.671 176.117 0.033 0.000 1.117 706 I CA 1.093 62.352 61.300 -0.068 0.000 1.404 706 I CB -0.206 37.764 38.000 -0.051 0.000 1.071 706 I HN 0.284 nan 8.210 nan 0.000 0.419 707 Q N 0.309 120.187 119.800 0.130 0.000 2.020 707 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 707 Q C 2.447 178.546 176.000 0.165 0.000 0.982 707 Q CA 2.104 58.033 55.803 0.210 0.000 0.838 707 Q CB -0.159 28.654 28.738 0.124 0.000 0.899 707 Q HN 0.439 nan 8.270 nan 0.000 0.423 708 S N 0.863 116.614 115.700 0.085 0.000 2.383 708 S HA -0.192 4.277 4.470 -0.003 0.000 0.229 708 S C 2.058 176.707 174.600 0.080 0.000 1.030 708 S CA 1.033 59.274 58.200 0.067 0.000 1.002 708 S CB -0.335 62.884 63.200 0.031 0.000 0.829 708 S HN 0.497 nan 8.310 nan 0.000 0.467 709 A N 0.610 123.456 122.820 0.043 0.000 1.902 709 A HA -0.081 4.237 4.320 -0.003 0.000 0.217 709 A C 1.909 179.580 177.584 0.145 0.000 1.181 709 A CA 1.303 53.386 52.037 0.076 0.000 0.623 709 A CB -0.901 18.054 19.000 -0.075 0.000 0.818 709 A HN 0.485 nan 8.150 nan 0.000 0.443 710 Y N 0.794 121.148 120.300 0.090 0.000 2.145 710 Y HA -0.182 4.366 4.550 -0.003 0.000 0.286 710 Y C 3.086 179.008 175.900 0.036 0.000 1.145 710 Y CA 1.506 59.641 58.100 0.057 0.000 1.148 710 Y CB -0.664 37.824 38.460 0.047 0.000 0.981 710 Y HN 0.290 nan 8.280 nan 0.000 0.507 711 S N 0.051 115.875 115.700 0.206 0.000 2.370 711 S HA -0.192 4.276 4.470 -0.003 0.000 0.226 711 S C 2.113 176.761 174.600 0.079 0.000 1.033 711 S CA 1.557 59.826 58.200 0.114 0.000 1.011 711 S CB -0.565 62.688 63.200 0.087 0.000 0.852 711 S HN 0.367 nan 8.310 nan 0.000 0.457 712 I N 1.193 121.818 120.570 0.092 0.000 2.226 712 I HA -0.164 4.004 4.170 -0.003 0.000 0.245 712 I C 2.043 178.157 176.117 -0.005 0.000 1.100 712 I CA 1.079 62.419 61.300 0.066 0.000 1.374 712 I CB -0.352 37.731 38.000 0.139 0.000 1.057 712 I HN 0.236 nan 8.210 nan 0.000 0.413 713 L N 0.513 121.720 121.223 -0.026 0.000 2.131 713 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 713 L C 2.327 179.155 176.870 -0.069 0.000 1.092 713 L CA 1.226 55.982 54.840 -0.140 0.000 0.759 713 L CB -0.653 41.313 42.059 -0.156 0.000 0.903 713 L HN 0.355 nan 8.230 nan 0.000 0.435 714 N N 0.329 119.029 118.700 0.000 0.000 2.106 714 N HA -0.195 4.543 4.740 -0.003 0.000 0.188 714 N C 1.739 177.241 175.510 -0.014 0.000 1.029 714 N CA 1.449 54.501 53.050 0.003 0.000 0.848 714 N CB 0.074 38.581 38.487 0.034 0.000 1.007 714 N HN 0.258 nan 8.380 nan 0.000 0.423 715 E N -0.396 119.800 120.200 -0.007 0.000 2.051 715 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 715 E C 1.858 178.442 176.600 -0.027 0.000 0.991 715 E CA 1.014 57.408 56.400 -0.011 0.000 0.799 715 E CB -0.226 29.474 29.700 -0.000 0.000 0.748 715 E HN 0.161 nan 8.360 nan 0.000 0.449 716 V N 1.620 121.506 119.914 -0.048 0.000 2.490 716 V HA -0.244 3.875 4.120 -0.003 0.000 0.250 716 V C 2.439 178.496 176.094 -0.062 0.000 1.061 716 V CA 1.806 64.069 62.300 -0.062 0.000 1.064 716 V CB -0.135 31.626 31.823 -0.103 0.000 0.670 716 V HN 0.308 nan 8.190 nan 0.000 0.461 717 Q N -0.807 118.951 119.800 -0.070 0.000 2.124 717 Q HA -0.240 4.098 4.340 -0.003 0.000 0.202 717 Q C 2.220 178.192 176.000 -0.045 0.000 0.977 717 Q CA 1.823 57.586 55.803 -0.067 0.000 0.850 717 Q CB -0.305 28.387 28.738 -0.077 0.000 0.901 717 Q HN 0.609 nan 8.270 nan 0.000 0.429 718 Q N -0.168 119.612 119.800 -0.035 0.000 2.079 718 Q HA -0.037 4.301 4.340 -0.003 0.000 0.200 718 Q C 1.924 177.913 176.000 -0.018 0.000 0.974 718 Q CA 1.586 57.376 55.803 -0.023 0.000 0.840 718 Q CB -0.311 28.418 28.738 -0.015 0.000 0.898 718 Q HN 0.477 nan 8.270 nan 0.000 0.430 719 A N -0.214 122.594 122.820 -0.019 0.000 1.969 719 A HA -0.085 4.234 4.320 -0.003 0.000 0.218 719 A C 2.345 179.919 177.584 -0.016 0.000 1.169 719 A CA 1.223 53.251 52.037 -0.015 0.000 0.635 719 A CB -0.374 18.617 19.000 -0.015 0.000 0.810 719 A HN 0.213 nan 8.150 nan 0.000 0.445 720 V N -0.304 119.598 119.914 -0.021 0.000 2.323 720 V HA -0.173 3.945 4.120 -0.003 0.000 0.244 720 V C 2.775 178.861 176.094 -0.014 0.000 1.041 720 V CA 2.234 64.523 62.300 -0.019 0.000 1.025 720 V CB -0.712 31.096 31.823 -0.024 0.000 0.656 720 V HN 0.556 nan 8.190 nan 0.000 0.451 721 S N 0.308 115.999 115.700 -0.016 0.000 2.356 721 S HA -0.218 4.251 4.470 -0.003 0.000 0.223 721 S C 1.461 176.058 174.600 -0.005 0.000 1.032 721 S CA 1.862 60.056 58.200 -0.010 0.000 1.005 721 S CB -0.386 62.806 63.200 -0.013 0.000 0.867 721 S HN 0.663 nan 8.310 nan 0.000 0.449 722 D N 0.296 120.693 120.400 -0.006 0.000 2.328 722 D HA 0.339 4.977 4.640 -0.003 0.000 0.226 722 D C 0.936 177.235 176.300 -0.003 0.000 1.066 722 D CA 0.453 54.451 54.000 -0.003 0.000 0.861 722 D CB -0.035 40.764 40.800 -0.002 0.000 0.912 722 D HN 0.408 nan 8.370 nan 0.000 0.521 723 G N 0.540 109.337 108.800 -0.004 0.000 2.298 723 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.287 723 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.287 723 G C 0.659 175.557 174.900 -0.004 0.000 1.075 723 G CA -0.206 44.891 45.100 -0.004 0.000 0.960 723 G HN 0.510 nan 8.290 nan 0.000 0.502 724 G N -0.370 108.427 108.800 -0.005 0.000 2.634 724 G HA2 0.530 4.489 3.960 -0.003 0.000 0.255 724 G HA3 0.530 4.489 3.960 -0.003 0.000 0.255 724 G C 0.714 175.612 174.900 -0.003 0.000 1.205 724 G CA 0.478 45.576 45.100 -0.004 0.000 0.884 724 G HN 0.888 nan 8.290 nan 0.000 0.549 725 S N -0.696 115.003 115.700 -0.002 0.000 2.558 725 S HA 0.000 4.468 4.470 -0.003 0.000 0.287 725 S C 1.414 176.013 174.600 -0.001 0.000 1.321 725 S CA 0.039 58.239 58.200 -0.001 0.000 1.048 725 S CB 0.897 64.097 63.200 0.001 0.000 0.844 725 S HN 0.683 nan 8.310 nan 0.000 0.512 726 E N 1.509 121.709 120.200 -0.002 0.000 2.204 726 E HA -0.113 4.235 4.350 -0.003 0.000 0.194 726 E C 2.173 178.774 176.600 0.002 0.000 0.989 726 E CA 1.213 57.612 56.400 -0.002 0.000 0.824 726 E CB -0.023 29.675 29.700 -0.003 0.000 0.756 726 E HN 0.709 nan 8.360 nan 0.000 0.477 727 S N 0.162 115.864 115.700 0.003 0.000 2.402 727 S HA -0.247 4.221 4.470 -0.003 0.000 0.229 727 S C 2.090 176.695 174.600 0.009 0.000 1.021 727 S CA 1.176 59.380 58.200 0.007 0.000 0.974 727 S CB -0.139 63.065 63.200 0.007 0.000 0.800 727 S HN 0.150 nan 8.310 nan 0.000 0.484 728 Q N 1.566 121.370 119.800 0.006 0.000 2.046 728 Q HA 0.064 4.403 4.340 -0.003 0.000 0.200 728 Q C 1.913 177.916 176.000 0.004 0.000 0.975 728 Q CA 1.882 57.688 55.803 0.005 0.000 0.836 728 Q CB -0.684 28.055 28.738 0.002 0.000 0.896 728 Q HN 0.699 nan 8.270 nan 0.000 0.428 729 I N 0.056 120.626 120.570 0.000 0.000 2.286 729 I HA -0.215 3.953 4.170 -0.003 0.000 0.248 729 I C 2.015 178.137 176.117 0.009 0.000 1.115 729 I CA 0.581 61.879 61.300 -0.003 0.000 1.392 729 I CB -0.282 37.714 38.000 -0.007 0.000 1.065 729 I HN 0.296 nan 8.210 nan 0.000 0.418 730 L N 0.903 122.136 121.223 0.017 0.000 2.056 730 L HA -0.208 4.130 4.340 -0.003 0.000 0.207 730 L C 2.008 178.904 176.870 0.043 0.000 1.078 730 L CA 2.050 56.909 54.840 0.032 0.000 0.749 730 L CB -0.736 41.338 42.059 0.025 0.000 0.901 730 L HN 0.217 nan 8.230 nan 0.000 0.433 731 D N -0.775 119.644 120.400 0.032 0.000 2.097 731 D HA -0.213 4.425 4.640 -0.003 0.000 0.195 731 D C 2.174 178.498 176.300 0.041 0.000 0.989 731 D CA 1.674 55.696 54.000 0.037 0.000 0.827 731 D CB -0.157 40.659 40.800 0.026 0.000 0.966 731 D HN 0.421 nan 8.370 nan 0.000 0.456 732 L N -0.056 121.183 121.223 0.026 0.000 2.083 732 L HA -0.131 4.207 4.340 -0.003 0.000 0.209 732 L C 2.621 179.506 176.870 0.026 0.000 1.083 732 L CA 1.041 55.894 54.840 0.020 0.000 0.752 732 L CB -0.395 41.659 42.059 -0.008 0.000 0.899 732 L HN 0.023 nan 8.230 nan 0.000 0.433 733 S N -0.028 115.685 115.700 0.022 0.000 2.356 733 S HA -0.149 4.320 4.470 -0.003 0.000 0.223 733 S C 1.733 176.413 174.600 0.134 0.000 1.032 733 S CA 1.360 59.576 58.200 0.026 0.000 1.005 733 S CB -0.357 62.907 63.200 0.107 0.000 0.867 733 S HN 0.452 nan 8.310 nan 0.000 0.449 734 N N 1.309 120.105 118.700 0.161 0.000 2.166 734 N HA -0.018 4.720 4.740 -0.003 0.000 0.186 734 N C 1.721 177.320 175.510 0.149 0.000 1.019 734 N CA 0.879 54.042 53.050 0.189 0.000 0.856 734 N CB -0.269 38.293 38.487 0.125 0.000 0.993 734 N HN 0.392 nan 8.380 nan 0.000 0.426 735 R N -0.438 120.124 120.500 0.102 0.000 2.092 735 R HA -0.047 4.292 4.340 -0.003 0.000 0.231 735 R C 1.972 178.315 176.300 0.071 0.000 1.119 735 R CA 0.707 56.853 56.100 0.077 0.000 0.970 735 R CB -0.438 29.899 30.300 0.061 0.000 0.864 735 R HN 0.207 nan 8.270 nan 0.000 0.440 736 F N 0.449 120.344 119.950 -0.092 0.000 2.102 736 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 736 F C 1.651 177.377 175.800 -0.123 0.000 1.105 736 F CA 1.427 59.321 58.000 -0.177 0.000 1.239 736 F CB -0.245 38.544 39.000 -0.352 0.000 0.991 736 F HN -0.079 nan 8.300 nan 0.000 0.474 737 Y N -0.026 120.334 120.300 0.100 0.000 2.421 737 Y HA -0.102 4.446 4.550 -0.003 0.000 0.292 737 Y C 2.603 178.505 175.900 0.002 0.000 1.136 737 Y CA 1.441 59.570 58.100 0.048 0.000 1.255 737 Y CB -1.337 37.213 38.460 0.149 0.000 0.991 737 Y HN 0.029 nan 8.280 nan 0.000 0.552 738 T N -0.425 114.203 114.554 0.125 0.000 3.009 738 T HA -0.051 4.298 4.350 -0.003 0.000 0.258 738 T C 1.884 176.577 174.700 -0.012 0.000 1.063 738 T CA 0.554 62.692 62.100 0.063 0.000 1.139 738 T CB -0.280 68.624 68.868 0.060 0.000 0.890 738 T HN 0.137 nan 8.240 nan 0.000 0.471 739 L N 0.846 122.021 121.223 -0.080 0.000 2.095 739 L HA 0.271 4.609 4.340 -0.003 0.000 0.204 739 L C 0.288 177.049 176.870 -0.182 0.000 1.080 739 L CA 1.527 56.288 54.840 -0.132 0.000 0.759 739 L CB 0.071 42.027 42.059 -0.172 0.000 0.914 739 L HN 0.136 nan 8.230 nan 0.000 0.439 740 I N 1.005 121.413 120.570 -0.269 0.000 2.464 740 I HA 0.306 4.474 4.170 -0.003 0.000 0.277 740 I C -2.390 173.733 176.117 0.011 0.000 1.040 740 I CA -1.822 59.345 61.300 -0.221 0.000 1.153 740 I CB 0.708 38.463 38.000 -0.408 0.000 1.274 740 I HN -0.021 nan 8.210 nan 0.000 0.469 741 P HA 0.107 nan 4.420 nan 0.000 0.262 741 P C -0.663 176.648 177.300 0.019 0.000 1.199 741 P CA 0.595 63.731 63.100 0.060 0.000 0.763 741 P CB 0.265 31.956 31.700 -0.014 0.000 0.790 742 H N 1.070 120.082 119.070 -0.098 0.000 2.567 742 H HA 0.514 5.069 4.556 -0.002 0.000 0.345 742 H C -0.446 174.615 175.328 -0.445 0.000 1.169 742 H CA -0.224 55.626 56.048 -0.330 0.000 1.227 742 H CB 1.041 30.467 29.762 -0.560 0.000 1.607 742 H HN 0.250 nan 8.280 nan 0.000 0.534 743 D N 1.630 121.762 120.400 -0.446 0.000 2.469 743 D HA 0.131 4.769 4.640 -0.003 0.000 0.251 743 D C -0.854 175.231 176.300 -0.358 0.000 1.173 743 D CA -0.431 53.390 54.000 -0.299 0.000 0.882 743 D CB 0.143 40.842 40.800 -0.168 0.000 1.129 743 D HN 0.329 nan 8.370 nan 0.000 0.549 744 F N 2.264 122.224 119.950 0.016 0.000 2.641 744 F HA 0.374 4.900 4.527 -0.001 0.000 0.302 744 F C 1.916 177.710 175.800 -0.010 0.000 1.098 744 F CA 0.206 58.210 58.000 0.006 0.000 1.318 744 F CB 0.231 39.212 39.000 -0.031 0.000 1.035 744 F HN 0.602 nan 8.300 nan 0.000 0.551 745 G N 1.054 109.915 108.800 0.102 0.000 2.583 745 G HA2 -0.408 3.551 3.960 -0.003 0.000 0.292 745 G HA3 -0.408 3.551 3.960 -0.003 0.000 0.292 745 G C 0.794 175.732 174.900 0.063 0.000 1.203 745 G CA 0.485 45.620 45.100 0.060 0.000 0.987 745 G HN 0.113 nan 8.290 nan 0.000 0.554 746 M N 2.364 121.990 119.600 0.044 0.000 2.563 746 M HA 0.267 4.745 4.480 -0.003 0.000 0.231 746 M C 1.097 177.410 176.300 0.022 0.000 1.136 746 M CA 0.908 56.225 55.300 0.027 0.000 1.026 746 M CB -0.356 32.252 32.600 0.013 0.000 1.597 746 M HN 0.565 nan 8.290 nan 0.000 0.495 747 K N -0.836 119.588 120.400 0.040 0.000 2.123 747 K HA 0.459 4.777 4.320 -0.003 0.000 0.248 747 K C -0.443 176.132 176.600 -0.043 0.000 0.969 747 K CA -0.948 55.335 56.287 -0.006 0.000 0.882 747 K CB 1.126 33.616 32.500 -0.017 0.000 1.080 747 K HN -0.262 nan 8.250 nan 0.000 0.441 748 K N 2.124 122.457 120.400 -0.111 0.000 2.326 748 K HA 0.184 4.502 4.320 -0.003 0.000 0.275 748 K C -2.182 174.193 176.600 -0.374 0.000 1.018 748 K CA -1.849 54.338 56.287 -0.166 0.000 0.962 748 K CB 0.371 32.788 32.500 -0.139 0.000 0.953 748 K HN 0.650 nan 8.250 nan 0.000 0.475 749 P HA 0.129 nan 4.420 nan 0.000 0.271 749 P C -2.351 174.544 177.300 -0.675 0.000 1.226 749 P CA -1.067 61.439 63.100 -0.990 0.000 0.765 749 P CB -0.052 31.272 31.700 -0.628 0.000 0.835 750 P HA 0.200 nan 4.420 nan 0.000 0.275 750 P C 0.048 177.258 177.300 -0.149 0.000 1.227 750 P CA -0.157 62.667 63.100 -0.460 0.000 0.781 750 P CB 1.009 32.285 31.700 -0.706 0.000 0.906 751 L N 2.310 123.486 121.223 -0.079 0.000 2.436 751 L HA 0.181 4.520 4.340 -0.003 0.000 0.265 751 L C 1.253 178.177 176.870 0.090 0.000 1.168 751 L CA -0.662 54.214 54.840 0.059 0.000 0.815 751 L CB 0.101 42.167 42.059 0.011 0.000 1.109 751 L HN 0.261 nan 8.230 nan 0.000 0.462 752 L N 2.539 123.821 121.223 0.099 0.000 2.437 752 L HA 0.062 4.400 4.340 -0.003 0.000 0.243 752 L C 0.727 177.607 176.870 0.018 0.000 1.346 752 L CA 0.081 54.962 54.840 0.069 0.000 1.233 752 L CB -0.490 41.477 42.059 -0.154 0.000 1.436 752 L HN 0.742 nan 8.230 nan 0.000 0.416 753 S N -1.920 113.800 115.700 0.034 0.000 2.701 753 S HA 0.101 4.569 4.470 -0.003 0.000 0.242 753 S C 0.335 174.938 174.600 0.005 0.000 1.025 753 S CA -0.646 57.555 58.200 0.002 0.000 1.016 753 S CB 0.099 63.293 63.200 -0.010 0.000 0.977 753 S HN 0.548 nan 8.310 nan 0.000 0.546 754 N N 1.421 120.142 118.700 0.035 0.000 2.354 754 N HA 0.346 5.085 4.740 -0.003 0.000 0.287 754 N C 0.542 176.077 175.510 0.042 0.000 1.016 754 N CA -0.440 52.632 53.050 0.036 0.000 0.871 754 N CB 1.557 40.071 38.487 0.045 0.000 1.299 754 N HN 0.147 nan 8.380 nan 0.000 0.482 755 L N 2.587 123.816 121.223 0.010 0.000 2.127 755 L HA -0.132 4.206 4.340 -0.003 0.000 0.211 755 L C 1.960 178.825 176.870 -0.009 0.000 1.089 755 L CA 1.236 56.068 54.840 -0.013 0.000 0.757 755 L CB -0.107 41.941 42.059 -0.018 0.000 0.899 755 L HN 0.629 nan 8.230 nan 0.000 0.434 756 E N -0.815 119.401 120.200 0.026 0.000 2.107 756 E HA -0.231 4.118 4.350 -0.003 0.000 0.191 756 E C 2.019 178.654 176.600 0.060 0.000 0.982 756 E CA 1.044 57.465 56.400 0.035 0.000 0.809 756 E CB -0.155 29.577 29.700 0.053 0.000 0.756 756 E HN 0.410 nan 8.360 nan 0.000 0.459 757 Y N 1.560 121.837 120.300 -0.039 0.000 2.242 757 Y HA -0.137 4.412 4.550 -0.002 0.000 0.291 757 Y C 1.925 177.777 175.900 -0.079 0.000 1.137 757 Y CA 1.026 59.104 58.100 -0.035 0.000 1.181 757 Y CB -0.114 38.326 38.460 -0.033 0.000 0.989 757 Y HN -0.061 nan 8.280 nan 0.000 0.527 758 I N -0.366 120.103 120.570 -0.168 0.000 2.286 758 I HA -0.306 3.862 4.170 -0.003 0.000 0.248 758 I C 2.111 178.065 176.117 -0.271 0.000 1.115 758 I CA 1.299 62.426 61.300 -0.288 0.000 1.392 758 I CB -0.354 37.533 38.000 -0.189 0.000 1.065 758 I HN 0.184 nan 8.210 nan 0.000 0.418 759 Q N 0.706 120.394 119.800 -0.187 0.000 2.119 759 Q HA -0.091 4.247 4.340 -0.003 0.000 0.201 759 Q C 2.362 178.252 176.000 -0.183 0.000 0.972 759 Q CA 1.896 57.588 55.803 -0.185 0.000 0.847 759 Q CB -0.435 28.226 28.738 -0.128 0.000 0.903 759 Q HN 0.530 nan 8.270 nan 0.000 0.433 760 A N 0.604 123.327 122.820 -0.161 0.000 1.908 760 A HA -0.211 4.108 4.320 -0.003 0.000 0.218 760 A C 1.830 179.299 177.584 -0.191 0.000 1.181 760 A CA 1.560 53.522 52.037 -0.124 0.000 0.627 760 A CB -0.333 18.622 19.000 -0.074 0.000 0.818 760 A HN 0.093 nan 8.150 nan 0.000 0.445 761 K N -0.265 119.939 120.400 -0.327 0.000 2.148 761 K HA 0.001 4.319 4.320 -0.003 0.000 0.204 761 K C 1.916 178.378 176.600 -0.230 0.000 1.050 761 K CA 1.119 57.226 56.287 -0.300 0.000 0.942 761 K CB -0.862 31.329 32.500 -0.516 0.000 0.724 761 K HN 0.367 nan 8.250 nan 0.000 0.446 762 V N 1.124 120.906 119.914 -0.219 0.000 2.427 762 V HA -0.225 3.893 4.120 -0.003 0.000 0.248 762 V C 2.407 178.441 176.094 -0.099 0.000 1.051 762 V CA 1.546 63.772 62.300 -0.123 0.000 1.048 762 V CB -0.391 31.340 31.823 -0.153 0.000 0.666 762 V HN 0.266 nan 8.190 nan 0.000 0.456 763 Q N -0.667 119.041 119.800 -0.153 0.000 2.079 763 Q HA -0.183 4.155 4.340 -0.003 0.000 0.200 763 Q C 2.246 178.113 176.000 -0.222 0.000 0.974 763 Q CA 2.055 57.791 55.803 -0.111 0.000 0.840 763 Q CB -0.352 28.351 28.738 -0.059 0.000 0.898 763 Q HN 0.645 nan 8.270 nan 0.000 0.430 764 M N -0.359 119.011 119.600 -0.383 0.000 2.108 764 M HA -0.221 4.258 4.480 -0.003 0.000 0.261 764 M C 1.481 177.414 176.300 -0.610 0.000 1.066 764 M CA 1.556 56.345 55.300 -0.851 0.000 1.107 764 M CB -0.063 32.144 32.600 -0.655 0.000 1.356 764 M HN 0.279 nan 8.290 nan 0.000 0.406 765 L N -0.035 120.960 121.223 -0.379 0.000 2.093 765 L HA -0.221 4.118 4.340 -0.003 0.000 0.208 765 L C 2.003 178.779 176.870 -0.158 0.000 1.085 765 L CA 1.024 55.627 54.840 -0.393 0.000 0.755 765 L CB -1.038 40.537 42.059 -0.807 0.000 0.904 765 L HN 0.310 nan 8.230 nan 0.000 0.435 766 D N 0.124 120.535 120.400 0.018 0.000 2.123 766 D HA -0.172 4.466 4.640 -0.003 0.000 0.196 766 D C 1.926 178.246 176.300 0.033 0.000 0.992 766 D CA 1.092 55.179 54.000 0.145 0.000 0.833 766 D CB -0.284 40.621 40.800 0.176 0.000 0.954 766 D HN 0.371 nan 8.370 nan 0.000 0.455 767 N N 0.490 119.151 118.700 -0.065 0.000 2.171 767 N HA -0.042 4.697 4.740 -0.003 0.000 0.184 767 N C 2.141 177.629 175.510 -0.037 0.000 1.021 767 N CA 0.350 53.382 53.050 -0.030 0.000 0.854 767 N CB -0.064 38.422 38.487 -0.000 0.000 0.994 767 N HN 0.228 nan 8.380 nan 0.000 0.426 768 L N 1.216 122.359 121.223 -0.133 0.000 2.191 768 L HA -0.098 4.240 4.340 -0.003 0.000 0.212 768 L C 2.361 179.211 176.870 -0.033 0.000 1.103 768 L CA 0.581 55.367 54.840 -0.091 0.000 0.769 768 L CB -0.367 41.593 42.059 -0.164 0.000 0.908 768 L HN 0.169 nan 8.230 nan 0.000 0.438 769 L N -0.453 120.765 121.223 -0.008 0.000 2.083 769 L HA -0.236 4.102 4.340 -0.003 0.000 0.209 769 L C 2.112 178.999 176.870 0.028 0.000 1.083 769 L CA 1.255 56.117 54.840 0.036 0.000 0.752 769 L CB -0.363 41.749 42.059 0.089 0.000 0.899 769 L HN 0.326 nan 8.230 nan 0.000 0.433 770 D N -0.346 120.066 120.400 0.019 0.000 2.213 770 D HA -0.044 4.594 4.640 -0.003 0.000 0.205 770 D C 2.269 178.583 176.300 0.023 0.000 0.961 770 D CA 0.890 54.895 54.000 0.009 0.000 0.853 770 D CB 0.211 41.003 40.800 -0.013 0.000 0.967 770 D HN 0.317 nan 8.370 nan 0.000 0.496 771 I N 1.089 121.679 120.570 0.034 0.000 2.315 771 I HA -0.174 3.994 4.170 -0.003 0.000 0.248 771 I C 2.460 178.620 176.117 0.073 0.000 1.117 771 I CA 0.800 62.130 61.300 0.051 0.000 1.404 771 I CB -0.085 37.941 38.000 0.045 0.000 1.071 771 I HN -0.081 nan 8.210 nan 0.000 0.419 772 E N 1.202 121.434 120.200 0.053 0.000 2.085 772 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 772 E C 2.302 178.968 176.600 0.109 0.000 0.994 772 E CA 1.445 57.891 56.400 0.076 0.000 0.801 772 E CB -0.012 29.714 29.700 0.043 0.000 0.743 772 E HN 0.295 nan 8.360 nan 0.000 0.453 773 V N 1.352 121.313 119.914 0.079 0.000 2.295 773 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 773 V C 2.626 178.788 176.094 0.113 0.000 1.049 773 V CA 1.799 64.145 62.300 0.077 0.000 1.024 773 V CB -0.960 30.888 31.823 0.041 0.000 0.648 773 V HN 0.356 nan 8.190 nan 0.000 0.447 774 A N -1.007 121.875 122.820 0.103 0.000 1.883 774 A HA -0.290 4.028 4.320 -0.003 0.000 0.217 774 A C 2.175 179.934 177.584 0.292 0.000 1.186 774 A CA 2.230 54.347 52.037 0.133 0.000 0.624 774 A CB -0.833 18.184 19.000 0.029 0.000 0.822 774 A HN 0.586 nan 8.150 nan 0.000 0.444 775 Y N 0.971 121.342 120.300 0.119 0.000 2.200 775 Y HA -0.148 4.400 4.550 -0.002 0.000 0.290 775 Y C 2.914 178.873 175.900 0.098 0.000 1.137 775 Y CA 1.464 59.630 58.100 0.111 0.000 1.163 775 Y CB -0.385 38.114 38.460 0.064 0.000 0.988 775 Y HN 0.313 nan 8.280 nan 0.000 0.518 776 S N 0.094 115.891 115.700 0.161 0.000 2.370 776 S HA -0.187 4.281 4.470 -0.003 0.000 0.226 776 S C 2.072 176.689 174.600 0.028 0.000 1.033 776 S CA 1.570 59.811 58.200 0.069 0.000 1.011 776 S CB -0.509 62.742 63.200 0.086 0.000 0.852 776 S HN 0.414 nan 8.310 nan 0.000 0.457 777 L N 0.468 121.751 121.223 0.099 0.000 2.056 777 L HA -0.049 4.290 4.340 -0.003 0.000 0.207 777 L C 2.321 179.183 176.870 -0.014 0.000 1.078 777 L CA 0.615 55.514 54.840 0.099 0.000 0.749 777 L CB -0.483 41.734 42.059 0.264 0.000 0.901 777 L HN 0.279 nan 8.230 nan 0.000 0.433 778 L N 0.842 122.063 121.223 -0.004 0.000 2.131 778 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 778 L C 2.692 179.416 176.870 -0.244 0.000 1.092 778 L CA 1.728 56.449 54.840 -0.200 0.000 0.759 778 L CB -0.547 41.461 42.059 -0.086 0.000 0.903 778 L HN 0.300 nan 8.230 nan 0.000 0.435 779 R N -1.540 118.808 120.500 -0.253 0.000 2.317 779 R HA 0.225 4.564 4.340 -0.003 0.000 0.208 779 R C 1.181 177.402 176.300 -0.131 0.000 0.914 779 R CA 0.503 56.467 56.100 -0.226 0.000 1.060 779 R CB -0.578 29.544 30.300 -0.295 0.000 1.015 779 R HN 0.301 nan 8.270 nan 0.000 0.498 780 G N 0.814 109.551 108.800 -0.105 0.000 2.447 780 G HA2 0.201 4.160 3.960 -0.003 0.000 0.269 780 G HA3 0.201 4.160 3.960 -0.003 0.000 0.269 780 G C -0.068 174.791 174.900 -0.068 0.000 1.455 780 G CA -0.293 44.767 45.100 -0.067 0.000 1.061 780 G HN 0.256 nan 8.290 nan 0.000 0.545 781 G N -0.574 108.196 108.800 -0.051 0.000 2.515 781 G HA2 0.158 4.116 3.960 -0.003 0.000 0.290 781 G HA3 0.158 4.116 3.960 -0.003 0.000 0.290 781 G C 0.232 175.097 174.900 -0.057 0.000 0.795 781 G CA -0.021 45.052 45.100 -0.046 0.000 1.866 781 G HN 0.464 nan 8.290 nan 0.000 0.476 782 N N 0.588 119.250 118.700 -0.063 0.000 2.200 782 N HA 0.045 4.783 4.740 -0.003 0.000 0.224 782 N C 1.896 177.376 175.510 -0.050 0.000 1.179 782 N CA -0.128 52.881 53.050 -0.069 0.000 0.877 782 N CB 0.628 39.061 38.487 -0.090 0.000 1.072 782 N HN 0.572 nan 8.380 nan 0.000 0.519 783 E N 0.654 120.831 120.200 -0.039 0.000 2.204 783 E HA -0.171 4.178 4.350 -0.003 0.000 0.194 783 E C 0.021 176.607 176.600 -0.025 0.000 0.989 783 E CA 0.816 57.198 56.400 -0.030 0.000 0.824 783 E CB -0.385 29.301 29.700 -0.024 0.000 0.756 783 E HN 0.250 nan 8.360 nan 0.000 0.477 784 D N 0.917 121.303 120.400 -0.024 0.000 2.502 784 D HA -0.030 4.609 4.640 -0.003 0.000 0.249 784 D C 0.748 177.037 176.300 -0.019 0.000 1.188 784 D CA 0.861 54.850 54.000 -0.018 0.000 0.890 784 D CB 0.739 41.530 40.800 -0.016 0.000 1.140 784 D HN 0.309 nan 8.370 nan 0.000 0.505 785 G N 3.245 112.036 108.800 -0.015 0.000 2.744 785 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.211 785 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.211 785 G C 1.148 176.041 174.900 -0.011 0.000 1.146 785 G CA -0.095 44.996 45.100 -0.014 0.000 0.787 785 G HN 0.421 nan 8.290 nan 0.000 0.534 786 D N 0.191 120.586 120.400 -0.009 0.000 2.371 786 D HA 0.108 4.747 4.640 -0.003 0.000 0.221 786 D C 0.893 177.190 176.300 -0.005 0.000 0.986 786 D CA 0.708 54.705 54.000 -0.006 0.000 0.899 786 D CB 0.273 41.071 40.800 -0.004 0.000 0.902 786 D HN 0.243 nan 8.370 nan 0.000 0.530 787 K N 0.522 120.918 120.400 -0.007 0.000 2.318 787 K HA 0.178 4.496 4.320 -0.003 0.000 0.249 787 K C -0.661 175.931 176.600 -0.012 0.000 0.942 787 K CA -0.857 55.427 56.287 -0.006 0.000 0.808 787 K CB 2.270 34.769 32.500 -0.002 0.000 1.189 787 K HN -0.089 nan 8.250 nan 0.000 0.428 788 D N 2.479 122.872 120.400 -0.012 0.000 2.382 788 D HA 0.045 4.684 4.640 -0.003 0.000 0.245 788 D C -1.752 174.534 176.300 -0.023 0.000 1.120 788 D CA -1.715 52.275 54.000 -0.017 0.000 0.890 788 D CB 1.399 42.189 40.800 -0.016 0.000 1.201 788 D HN 0.109 nan 8.370 nan 0.000 0.433 789 P HA -0.172 nan 4.420 nan 0.000 0.216 789 P C 1.631 178.897 177.300 -0.057 0.000 1.154 789 P CA 0.857 63.925 63.100 -0.054 0.000 0.865 789 P CB 0.230 31.897 31.700 -0.055 0.000 0.789 790 I N -0.087 120.464 120.570 -0.031 0.000 2.163 790 I HA -0.224 3.944 4.170 -0.003 0.000 0.243 790 I C 1.630 177.761 176.117 0.024 0.000 1.085 790 I CA 1.880 63.176 61.300 -0.007 0.000 1.347 790 I CB -1.690 36.309 38.000 -0.003 0.000 1.044 790 I HN 0.018 nan 8.210 nan 0.000 0.408 791 D N 0.822 121.230 120.400 0.013 0.000 2.178 791 D HA -0.124 4.515 4.640 -0.003 0.000 0.201 791 D C 2.345 178.698 176.300 0.089 0.000 0.980 791 D CA 0.989 55.019 54.000 0.049 0.000 0.842 791 D CB -0.144 40.666 40.800 0.016 0.000 0.948 791 D HN 0.359 nan 8.370 nan 0.000 0.472 792 I N 0.836 121.418 120.570 0.021 0.000 2.202 792 I HA -0.216 3.953 4.170 -0.003 0.000 0.242 792 I C 1.908 178.009 176.117 -0.027 0.000 1.091 792 I CA 0.779 62.075 61.300 -0.007 0.000 1.368 792 I CB -0.221 37.750 38.000 -0.049 0.000 1.058 792 I HN -0.035 nan 8.210 nan 0.000 0.410 793 N N 0.306 118.956 118.700 -0.084 0.000 2.244 793 N HA -0.210 4.528 4.740 -0.003 0.000 0.183 793 N C 1.812 177.373 175.510 0.084 0.000 1.016 793 N CA 1.143 54.082 53.050 -0.185 0.000 0.866 793 N CB -0.377 37.787 38.487 -0.539 0.000 0.980 793 N HN 0.406 nan 8.380 nan 0.000 0.430 794 Y N 2.312 122.626 120.300 0.024 0.000 2.181 794 Y HA -0.124 4.424 4.550 -0.003 0.000 0.288 794 Y C 1.980 177.914 175.900 0.056 0.000 1.146 794 Y CA 1.596 59.737 58.100 0.069 0.000 1.164 794 Y CB -0.180 38.301 38.460 0.036 0.000 0.982 794 Y HN 0.067 nan 8.280 nan 0.000 0.515 795 E N 0.175 120.406 120.200 0.051 0.000 2.204 795 E HA -0.197 4.152 4.350 -0.003 0.000 0.195 795 E C 1.922 178.479 176.600 -0.073 0.000 0.990 795 E CA 1.182 57.549 56.400 -0.056 0.000 0.821 795 E CB -0.152 29.572 29.700 0.039 0.000 0.750 795 E HN 0.541 nan 8.360 nan 0.000 0.477 796 K N 0.524 120.912 120.400 -0.020 0.000 2.283 796 K HA -0.048 4.271 4.320 -0.003 0.000 0.202 796 K C 1.950 178.563 176.600 0.022 0.000 1.048 796 K CA 0.561 56.855 56.287 0.011 0.000 0.948 796 K CB 0.045 32.569 32.500 0.041 0.000 0.742 796 K HN 0.146 nan 8.250 nan 0.000 0.458 797 L N 0.208 121.421 121.223 -0.017 0.000 2.313 797 L HA 0.021 4.359 4.340 -0.003 0.000 0.214 797 L C 0.407 177.217 176.870 -0.099 0.000 1.119 797 L CA 0.233 55.049 54.840 -0.040 0.000 0.809 797 L CB -0.277 41.743 42.059 -0.065 0.000 0.933 797 L HN 0.154 nan 8.230 nan 0.000 0.449 798 R N 0.271 120.683 120.500 -0.146 0.000 3.416 798 R HA -0.142 4.196 4.340 -0.003 0.000 0.263 798 R C -0.669 175.558 176.300 -0.122 0.000 1.053 798 R CA 0.645 56.673 56.100 -0.119 0.000 0.705 798 R CB -2.307 27.957 30.300 -0.059 0.000 1.124 798 R HN 0.235 nan 8.270 nan 0.000 0.444 799 T N -0.307 114.127 114.554 -0.199 0.000 2.937 799 T HA 0.149 4.498 4.350 -0.003 0.000 0.297 799 T C -0.823 173.782 174.700 -0.158 0.000 0.991 799 T CA -0.802 61.217 62.100 -0.136 0.000 0.990 799 T CB 2.057 70.869 68.868 -0.093 0.000 0.991 799 T HN 0.178 nan 8.240 nan 0.000 0.440 800 D N 2.993 123.370 120.400 -0.038 0.000 2.343 800 D HA 0.383 5.022 4.640 -0.003 0.000 0.255 800 D C -0.487 175.891 176.300 0.132 0.000 1.187 800 D CA -0.123 53.919 54.000 0.070 0.000 0.875 800 D CB 0.419 41.259 40.800 0.066 0.000 1.136 800 D HN 0.383 nan 8.370 nan 0.000 0.469 801 I N 3.647 124.384 120.570 0.278 0.000 2.465 801 I HA 0.397 4.566 4.170 -0.003 0.000 0.291 801 I C 0.026 176.291 176.117 0.246 0.000 1.014 801 I CA -0.844 60.608 61.300 0.253 0.000 1.093 801 I CB 1.740 39.898 38.000 0.264 0.000 1.267 801 I HN 0.242 nan 8.210 nan 0.000 0.431 802 K N 4.217 124.768 120.400 0.252 0.000 2.469 802 K HA 0.594 4.912 4.320 -0.003 0.000 0.254 802 K C -1.321 175.435 176.600 0.260 0.000 0.939 802 K CA -0.797 55.619 56.287 0.216 0.000 0.812 802 K CB 3.066 35.648 32.500 0.138 0.000 1.301 802 K HN 0.216 nan 8.250 nan 0.000 0.433 803 V N 2.833 122.851 119.914 0.173 0.000 2.455 803 V HA 0.117 4.235 4.120 -0.003 0.000 0.273 803 V C -0.022 176.075 176.094 0.004 0.000 1.045 803 V CA -0.721 61.599 62.300 0.033 0.000 0.976 803 V CB 1.188 33.008 31.823 -0.006 0.000 0.993 803 V HN 0.448 nan 8.190 nan 0.000 0.475 804 V N 4.374 124.266 119.914 -0.035 0.000 2.488 804 V HA 0.102 4.220 4.120 -0.003 0.000 0.277 804 V C 0.505 176.576 176.094 -0.039 0.000 1.046 804 V CA -0.365 61.938 62.300 0.005 0.000 0.986 804 V CB 1.375 33.225 31.823 0.045 0.000 0.989 804 V HN 0.955 nan 8.190 nan 0.000 0.475 805 D N 5.344 125.736 120.400 -0.013 0.000 2.451 805 D HA -0.011 4.627 4.640 -0.003 0.000 0.254 805 D C 1.271 177.552 176.300 -0.032 0.000 1.204 805 D CA 0.038 54.026 54.000 -0.021 0.000 0.896 805 D CB 0.877 41.674 40.800 -0.005 0.000 1.136 805 D HN 0.352 nan 8.370 nan 0.000 0.499 806 K N 2.886 123.260 120.400 -0.043 0.000 2.218 806 K HA -0.168 4.151 4.320 -0.003 0.000 0.205 806 K C 0.474 177.056 176.600 -0.031 0.000 1.046 806 K CA 1.100 57.361 56.287 -0.044 0.000 0.933 806 K CB 0.049 32.523 32.500 -0.043 0.000 0.728 806 K HN 0.492 nan 8.250 nan 0.000 0.454 807 D N 0.029 120.416 120.400 -0.022 0.000 2.363 807 D HA -0.002 4.637 4.640 -0.003 0.000 0.214 807 D C 0.415 176.707 176.300 -0.013 0.000 1.093 807 D CA 0.007 53.998 54.000 -0.016 0.000 0.837 807 D CB 0.328 41.121 40.800 -0.012 0.000 0.948 807 D HN 0.104 nan 8.370 nan 0.000 0.507 808 S N -0.240 115.452 115.700 -0.014 0.000 2.655 808 S HA 0.175 4.644 4.470 -0.003 0.000 0.265 808 S C 1.321 175.912 174.600 -0.014 0.000 1.240 808 S CA -0.563 57.632 58.200 -0.009 0.000 0.986 808 S CB 1.597 64.796 63.200 -0.001 0.000 0.985 808 S HN -0.159 nan 8.310 nan 0.000 0.562 809 E N 0.700 120.895 120.200 -0.010 0.000 2.106 809 E HA -0.114 4.234 4.350 -0.003 0.000 0.192 809 E C 1.854 178.437 176.600 -0.027 0.000 0.984 809 E CA 1.099 57.490 56.400 -0.015 0.000 0.806 809 E CB -0.463 29.232 29.700 -0.008 0.000 0.750 809 E HN 0.851 nan 8.360 nan 0.000 0.458 810 E N 0.538 120.725 120.200 -0.023 0.000 2.038 810 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 810 E C 1.957 178.486 176.600 -0.118 0.000 1.000 810 E CA 1.235 57.605 56.400 -0.050 0.000 0.803 810 E CB -0.017 29.688 29.700 0.008 0.000 0.750 810 E HN 0.205 nan 8.360 nan 0.000 0.448 811 A N 0.880 123.649 122.820 -0.085 0.000 1.930 811 A HA -0.178 4.141 4.320 -0.003 0.000 0.217 811 A C 1.930 179.477 177.584 -0.061 0.000 1.175 811 A CA 1.344 53.327 52.037 -0.091 0.000 0.627 811 A CB -0.248 18.714 19.000 -0.063 0.000 0.815 811 A HN 0.090 nan 8.150 nan 0.000 0.443 812 K N -0.343 120.032 120.400 -0.042 0.000 2.026 812 K HA -0.065 4.254 4.320 -0.003 0.000 0.208 812 K C 1.810 178.400 176.600 -0.017 0.000 1.048 812 K CA 1.580 57.853 56.287 -0.023 0.000 0.929 812 K CB -0.395 32.094 32.500 -0.018 0.000 0.713 812 K HN 0.525 nan 8.250 nan 0.000 0.439 813 I N 1.141 121.691 120.570 -0.035 0.000 2.163 813 I HA -0.298 3.871 4.170 -0.003 0.000 0.243 813 I C 2.264 178.382 176.117 0.002 0.000 1.085 813 I CA 1.355 62.634 61.300 -0.034 0.000 1.347 813 I CB -0.322 37.638 38.000 -0.067 0.000 1.044 813 I HN 0.125 nan 8.210 nan 0.000 0.408 814 I N 0.534 121.082 120.570 -0.035 0.000 2.286 814 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 814 I C 2.414 178.608 176.117 0.128 0.000 1.115 814 I CA 1.430 62.745 61.300 0.026 0.000 1.392 814 I CB -0.377 37.532 38.000 -0.152 0.000 1.065 814 I HN 0.163 nan 8.210 nan 0.000 0.418 815 K N 0.106 120.542 120.400 0.060 0.000 2.211 815 K HA -0.194 4.124 4.320 -0.003 0.000 0.203 815 K C 2.160 178.818 176.600 0.097 0.000 1.050 815 K CA 0.943 57.269 56.287 0.065 0.000 0.945 815 K CB -0.046 32.466 32.500 0.021 0.000 0.732 815 K HN 0.122 nan 8.250 nan 0.000 0.451 816 Q N -0.137 119.723 119.800 0.100 0.000 2.079 816 Q HA -0.155 4.184 4.340 -0.003 0.000 0.200 816 Q C 1.734 177.858 176.000 0.205 0.000 0.974 816 Q CA 1.351 57.218 55.803 0.107 0.000 0.840 816 Q CB -0.263 28.512 28.738 0.061 0.000 0.898 816 Q HN 0.291 nan 8.270 nan 0.000 0.430 817 Y N -0.215 120.143 120.300 0.097 0.000 2.224 817 Y HA -0.150 4.399 4.550 -0.003 0.000 0.289 817 Y C 1.949 178.026 175.900 0.296 0.000 1.146 817 Y CA 1.023 59.239 58.100 0.193 0.000 1.182 817 Y CB -0.392 38.173 38.460 0.175 0.000 0.983 817 Y HN -0.029 nan 8.280 nan 0.000 0.524 818 V N 0.334 120.450 119.914 0.338 0.000 2.283 818 V HA -0.261 3.858 4.120 -0.003 0.000 0.243 818 V C 2.456 178.575 176.094 0.041 0.000 1.039 818 V CA 2.209 64.554 62.300 0.074 0.000 1.016 818 V CB -0.706 31.119 31.823 0.004 0.000 0.650 818 V HN 0.188 nan 8.190 nan 0.000 0.449 819 K N 0.476 120.925 120.400 0.081 0.000 2.009 819 K HA -0.228 4.090 4.320 -0.003 0.000 0.210 819 K C 2.046 178.702 176.600 0.093 0.000 1.049 819 K CA 2.082 58.411 56.287 0.070 0.000 0.929 819 K CB -0.222 32.311 32.500 0.054 0.000 0.714 819 K HN 0.435 nan 8.250 nan 0.000 0.440 820 N N 0.232 119.005 118.700 0.121 0.000 2.223 820 N HA -0.113 4.625 4.740 -0.003 0.000 0.185 820 N C 1.368 176.961 175.510 0.138 0.000 1.016 820 N CA 1.752 54.874 53.050 0.121 0.000 0.863 820 N CB -0.452 38.110 38.487 0.126 0.000 0.983 820 N HN 0.436 nan 8.380 nan 0.000 0.429 821 T N -2.333 112.326 114.554 0.175 0.000 3.278 821 T HA 0.012 4.360 4.350 -0.003 0.000 0.251 821 T C 0.260 174.983 174.700 0.038 0.000 1.039 821 T CA -0.372 61.815 62.100 0.145 0.000 0.935 821 T CB -0.531 68.495 68.868 0.264 0.000 1.034 821 T HN 0.058 nan 8.240 nan 0.000 0.575 822 H N 2.505 121.533 119.070 -0.071 0.000 2.911 822 H HA 0.663 5.218 4.556 -0.003 0.000 0.273 822 H C 0.471 175.726 175.328 -0.122 0.000 1.157 822 H CA -1.189 54.780 56.048 -0.132 0.000 1.402 822 H CB -0.109 29.570 29.762 -0.138 0.000 1.463 822 H HN 0.510 nan 8.280 nan 0.000 0.475 823 A N 3.779 126.657 122.820 0.096 0.000 2.536 823 A HA 0.283 4.602 4.320 -0.003 0.000 0.234 823 A C 1.516 179.076 177.584 -0.040 0.000 1.076 823 A CA 0.424 52.437 52.037 -0.039 0.000 0.769 823 A CB -0.152 18.634 19.000 -0.357 0.000 1.020 823 A HN 0.912 nan 8.150 nan 0.000 0.508 824 A N 0.744 123.544 122.820 -0.033 0.000 1.873 824 A HA -0.052 4.266 4.320 -0.003 0.000 0.215 824 A C 2.245 179.786 177.584 -0.071 0.000 1.186 824 A CA 2.432 54.437 52.037 -0.055 0.000 0.616 824 A CB -1.366 17.623 19.000 -0.019 0.000 0.823 824 A HN 1.617 nan 8.150 nan 0.000 0.442 825 T N -3.901 110.610 114.554 -0.071 0.000 3.072 825 T HA -0.077 4.271 4.350 -0.003 0.000 0.266 825 T C 1.191 175.882 174.700 -0.015 0.000 1.127 825 T CA 1.385 63.448 62.100 -0.063 0.000 1.107 825 T CB -0.467 68.367 68.868 -0.057 0.000 0.910 825 T HN 0.514 nan 8.240 nan 0.000 0.513 826 H N 0.797 119.846 119.070 -0.035 0.000 2.529 826 H HA 0.370 4.925 4.556 -0.003 0.000 0.277 826 H C 0.560 175.671 175.328 -0.362 0.000 1.004 826 H CA -0.768 55.188 56.048 -0.152 0.000 1.167 826 H CB -0.194 29.486 29.762 -0.137 0.000 1.445 826 H HN 0.360 nan 8.280 nan 0.000 0.554 827 N N 1.353 119.934 118.700 -0.198 0.000 3.303 827 N HA 0.135 4.874 4.740 -0.003 0.000 0.304 827 N C 0.481 175.858 175.510 -0.220 0.000 1.302 827 N CA 0.060 52.907 53.050 -0.338 0.000 1.213 827 N CB 0.507 38.800 38.487 -0.322 0.000 1.481 827 N HN 0.274 nan 8.380 nan 0.000 0.546 828 A N 0.883 123.557 122.820 -0.244 0.000 2.431 828 A HA 0.178 4.497 4.320 -0.003 0.000 0.239 828 A C -0.396 177.219 177.584 0.053 0.000 1.230 828 A CA 0.061 52.084 52.037 -0.023 0.000 0.928 828 A CB 0.038 19.101 19.000 0.104 0.000 1.006 828 A HN 0.472 nan 8.150 nan 0.000 0.520 829 Y N -3.703 116.555 120.300 -0.071 0.000 2.662 829 Y HA 0.662 5.211 4.550 -0.003 0.000 0.334 829 Y C -1.752 174.067 175.900 -0.135 0.000 1.185 829 Y CA -2.305 55.663 58.100 -0.219 0.000 1.074 829 Y CB 0.062 38.163 38.460 -0.597 0.000 1.330 829 Y HN -0.079 nan 8.280 nan 0.000 0.458 830 D N 1.003 121.470 120.400 0.111 0.000 2.440 830 D HA 0.601 5.240 4.640 -0.003 0.000 0.258 830 D C -1.408 174.936 176.300 0.073 0.000 1.092 830 D CA -0.258 53.784 54.000 0.071 0.000 1.016 830 D CB 2.210 43.004 40.800 -0.011 0.000 1.141 830 D HN 0.479 nan 8.370 nan 0.000 0.552 831 L N 0.921 122.149 121.223 0.009 0.000 2.409 831 L HA 0.342 4.680 4.340 -0.003 0.000 0.272 831 L C -0.619 176.177 176.870 -0.123 0.000 0.980 831 L CA -0.581 54.144 54.840 -0.192 0.000 0.826 831 L CB 1.502 43.382 42.059 -0.298 0.000 1.268 831 L HN 0.273 nan 8.230 nan 0.000 0.407 832 K N 3.383 123.709 120.400 -0.123 0.000 2.323 832 K HA 0.627 4.945 4.320 -0.003 0.000 0.259 832 K C -1.351 175.211 176.600 -0.064 0.000 0.947 832 K CA -0.604 55.644 56.287 -0.065 0.000 0.819 832 K CB 1.646 34.128 32.500 -0.030 0.000 1.109 832 K HN 0.348 nan 8.250 nan 0.000 0.429 833 V N 5.926 125.809 119.914 -0.051 0.000 2.397 833 V HA -0.003 4.115 4.120 -0.003 0.000 0.262 833 V C 1.081 177.159 176.094 -0.028 0.000 1.047 833 V CA -0.156 62.122 62.300 -0.037 0.000 1.003 833 V CB 0.902 32.709 31.823 -0.027 0.000 1.037 833 V HN 0.759 nan 8.190 nan 0.000 0.480 834 V N 3.593 123.498 119.914 -0.014 0.000 2.535 834 V HA 0.101 4.219 4.120 -0.003 0.000 0.246 834 V C 0.708 176.776 176.094 -0.043 0.000 1.045 834 V CA 1.128 63.422 62.300 -0.010 0.000 1.058 834 V CB -0.046 31.790 31.823 0.022 0.000 0.689 834 V HN 0.906 nan 8.190 nan 0.000 0.461 835 E N -1.465 118.693 120.200 -0.071 0.000 2.380 835 E HA 0.560 4.908 4.350 -0.003 0.000 0.281 835 E C -1.662 174.755 176.600 -0.306 0.000 0.999 835 E CA -0.413 55.850 56.400 -0.229 0.000 0.800 835 E CB 1.669 31.206 29.700 -0.271 0.000 1.228 835 E HN 0.176 nan 8.360 nan 0.000 0.436 836 I N 3.655 123.962 120.570 -0.438 0.000 2.436 836 I HA 0.489 4.658 4.170 -0.003 0.000 0.289 836 I C -0.895 174.972 176.117 -0.417 0.000 1.010 836 I CA -0.741 60.400 61.300 -0.265 0.000 1.098 836 I CB 1.020 38.952 38.000 -0.114 0.000 1.266 836 I HN 0.351 nan 8.210 nan 0.000 0.434 837 F N 4.165 124.207 119.950 0.153 0.000 2.495 837 F HA 0.579 5.104 4.527 -0.003 0.000 0.327 837 F C 0.238 176.159 175.800 0.201 0.000 1.103 837 F CA -0.879 57.211 58.000 0.149 0.000 0.949 837 F CB 1.471 40.537 39.000 0.110 0.000 1.142 837 F HN 0.330 nan 8.300 nan 0.000 0.457 838 R N 4.477 125.165 120.500 0.312 0.000 2.221 838 R HA 0.608 4.947 4.340 -0.003 0.000 0.327 838 R C -1.123 175.235 176.300 0.096 0.000 1.033 838 R CA -0.346 55.828 56.100 0.124 0.000 0.887 838 R CB 0.019 30.374 30.300 0.093 0.000 1.057 838 R HN 0.727 nan 8.270 nan 0.000 0.455 839 I N -0.178 120.398 120.570 0.011 0.000 2.530 839 I HA 0.681 4.850 4.170 -0.003 0.000 0.297 839 I C -0.776 175.319 176.117 -0.036 0.000 1.011 839 I CA -0.986 60.331 61.300 0.028 0.000 1.107 839 I CB 2.442 40.477 38.000 0.058 0.000 1.285 839 I HN 0.404 nan 8.210 nan 0.000 0.436 840 E N 4.645 124.835 120.200 -0.017 0.000 2.409 840 E HA 0.360 4.709 4.350 -0.003 0.000 0.259 840 E C -1.208 175.376 176.600 -0.027 0.000 0.932 840 E CA -0.486 55.892 56.400 -0.035 0.000 0.809 840 E CB 1.140 30.823 29.700 -0.029 0.000 1.341 840 E HN 0.559 nan 8.360 nan 0.000 0.405 841 R N 2.029 122.509 120.500 -0.033 0.000 2.491 841 R HA 0.115 4.453 4.340 -0.003 0.000 0.283 841 R C 0.333 176.618 176.300 -0.024 0.000 1.072 841 R CA -0.238 55.843 56.100 -0.031 0.000 1.048 841 R CB 0.646 30.929 30.300 -0.029 0.000 0.983 841 R HN 0.529 nan 8.270 nan 0.000 0.450 842 E N 1.225 121.410 120.200 -0.025 0.000 2.465 842 E HA -0.078 4.271 4.350 -0.003 0.000 0.260 842 E C 0.715 177.312 176.600 -0.005 0.000 0.980 842 E CA 0.924 57.315 56.400 -0.015 0.000 0.927 842 E CB 0.297 29.985 29.700 -0.020 0.000 0.934 842 E HN 0.791 nan 8.360 nan 0.000 0.459 843 G N 4.103 112.905 108.800 0.003 0.000 2.220 843 G HA2 -0.414 3.545 3.960 -0.003 0.000 0.269 843 G HA3 -0.414 3.545 3.960 -0.003 0.000 0.269 843 G C 0.816 175.731 174.900 0.026 0.000 0.977 843 G CA 0.743 45.852 45.100 0.014 0.000 0.634 843 G HN 0.731 nan 8.290 nan 0.000 0.539 844 E N 0.327 120.538 120.200 0.018 0.000 2.072 844 E HA -0.028 4.321 4.350 -0.003 0.000 0.191 844 E C 2.576 179.215 176.600 0.064 0.000 0.985 844 E CA 1.239 57.656 56.400 0.028 0.000 0.801 844 E CB -0.203 29.491 29.700 -0.009 0.000 0.750 844 E HN 0.476 nan 8.360 nan 0.000 0.452 845 S N 0.576 116.303 115.700 0.045 0.000 2.400 845 S HA -0.225 4.244 4.470 -0.003 0.000 0.232 845 S C 1.825 176.500 174.600 0.124 0.000 1.025 845 S CA 1.379 59.629 58.200 0.083 0.000 0.993 845 S CB -0.219 63.008 63.200 0.043 0.000 0.808 845 S HN 0.227 nan 8.310 nan 0.000 0.478 846 Q N 1.921 121.770 119.800 0.082 0.000 2.049 846 Q HA -0.069 4.270 4.340 -0.003 0.000 0.198 846 Q C 2.097 178.146 176.000 0.082 0.000 0.971 846 Q CA 1.546 57.388 55.803 0.065 0.000 0.833 846 Q CB -0.246 28.515 28.738 0.039 0.000 0.896 846 Q HN 0.671 nan 8.270 nan 0.000 0.434 847 R N -1.451 119.110 120.500 0.103 0.000 2.235 847 R HA -0.120 4.219 4.340 -0.003 0.000 0.213 847 R C 1.638 178.062 176.300 0.206 0.000 1.059 847 R CA 1.309 57.482 56.100 0.121 0.000 0.997 847 R CB -0.634 29.731 30.300 0.109 0.000 0.884 847 R HN 0.343 nan 8.270 nan 0.000 0.462 848 Y N 1.332 121.690 120.300 0.098 0.000 2.517 848 Y HA 0.178 4.727 4.550 -0.003 0.000 0.281 848 Y C 1.515 177.500 175.900 0.142 0.000 1.125 848 Y CA 0.295 58.495 58.100 0.166 0.000 1.283 848 Y CB 0.323 38.830 38.460 0.078 0.000 1.042 848 Y HN -0.159 nan 8.280 nan 0.000 0.547 849 K N 0.792 121.213 120.400 0.036 0.000 2.052 849 K HA -0.203 4.116 4.320 -0.003 0.000 0.215 849 K C -0.527 175.935 176.600 -0.230 0.000 1.053 849 K CA 2.180 58.425 56.287 -0.071 0.000 0.934 849 K CB -1.960 30.523 32.500 -0.030 0.000 0.717 849 K HN 0.331 nan 8.250 nan 0.000 0.450 850 P HA -0.135 nan 4.420 nan 0.000 0.217 850 P C 1.068 177.951 177.300 -0.695 0.000 1.148 850 P CA 1.182 63.986 63.100 -0.493 0.000 0.828 850 P CB -0.116 31.216 31.700 -0.613 0.000 0.783 851 F N -0.431 119.249 119.950 -0.449 0.000 2.748 851 F HA 0.026 4.551 4.527 -0.002 0.000 0.299 851 F C 1.825 177.335 175.800 -0.483 0.000 1.154 851 F CA 0.714 58.398 58.000 -0.527 0.000 1.446 851 F CB -0.653 37.930 39.000 -0.695 0.000 1.112 851 F HN -0.146 nan 8.300 nan 0.000 0.584 852 K N -0.078 120.129 120.400 -0.322 0.000 2.365 852 K HA -0.096 4.222 4.320 -0.003 0.000 0.199 852 K C 1.623 178.163 176.600 -0.099 0.000 1.045 852 K CA 0.553 56.757 56.287 -0.139 0.000 0.962 852 K CB -0.122 32.336 32.500 -0.070 0.000 0.759 852 K HN 0.303 nan 8.250 nan 0.000 0.469 853 Q N 0.564 120.275 119.800 -0.147 0.000 2.297 853 Q HA 0.063 4.401 4.340 -0.003 0.000 0.204 853 Q C 1.103 177.059 176.000 -0.073 0.000 0.962 853 Q CA 0.497 56.235 55.803 -0.109 0.000 0.879 853 Q CB -0.022 28.628 28.738 -0.147 0.000 0.947 853 Q HN 0.340 nan 8.270 nan 0.000 0.462 854 L N 2.404 123.566 121.223 -0.102 0.000 2.436 854 L HA 0.052 4.390 4.340 -0.003 0.000 0.265 854 L C 0.908 177.742 176.870 -0.060 0.000 1.168 854 L CA -0.328 54.441 54.840 -0.118 0.000 0.815 854 L CB 0.461 42.396 42.059 -0.207 0.000 1.109 854 L HN 0.292 nan 8.230 nan 0.000 0.462 855 H N 1.848 120.880 119.070 -0.063 0.000 2.523 855 H HA 0.158 4.713 4.556 -0.003 0.000 0.345 855 H C 0.095 175.413 175.328 -0.016 0.000 1.261 855 H CA -0.822 55.210 56.048 -0.027 0.000 1.343 855 H CB 0.589 30.346 29.762 -0.010 0.000 1.650 855 H HN 0.631 nan 8.280 nan 0.000 0.591 856 N N -0.027 118.672 118.700 -0.002 0.000 2.746 856 N HA -0.207 4.532 4.740 -0.003 0.000 0.250 856 N C -1.200 174.250 175.510 -0.100 0.000 1.055 856 N CA 0.333 53.354 53.050 -0.048 0.000 0.699 856 N CB -1.039 37.414 38.487 -0.056 0.000 0.919 856 N HN 0.651 nan 8.380 nan 0.000 0.548 857 R N 1.128 121.586 120.500 -0.071 0.000 2.229 857 R HA 0.404 4.743 4.340 -0.003 0.000 0.328 857 R C -0.050 176.186 176.300 -0.107 0.000 1.009 857 R CA -0.236 55.820 56.100 -0.073 0.000 0.864 857 R CB 1.023 31.319 30.300 -0.007 0.000 1.085 857 R HN 0.382 nan 8.270 nan 0.000 0.453 858 Q N 1.823 121.518 119.800 -0.176 0.000 2.433 858 Q HA 0.366 4.704 4.340 -0.003 0.000 0.279 858 Q C -1.297 174.558 176.000 -0.242 0.000 1.105 858 Q CA -1.273 54.403 55.803 -0.212 0.000 0.815 858 Q CB 2.488 31.060 28.738 -0.276 0.000 1.403 858 Q HN 0.240 nan 8.270 nan 0.000 0.435 859 L N 2.607 123.705 121.223 -0.209 0.000 2.270 859 L HA 0.403 4.742 4.340 -0.003 0.000 0.286 859 L C -1.507 175.250 176.870 -0.189 0.000 1.059 859 L CA 0.282 55.012 54.840 -0.184 0.000 0.839 859 L CB 0.095 42.077 42.059 -0.129 0.000 1.221 859 L HN 0.447 nan 8.230 nan 0.000 0.431 860 L N 3.162 124.235 121.223 -0.251 0.000 2.303 860 L HA 0.536 4.874 4.340 -0.003 0.000 0.266 860 L C -0.867 175.980 176.870 -0.039 0.000 1.011 860 L CA -0.826 53.910 54.840 -0.174 0.000 0.818 860 L CB 1.501 43.444 42.059 -0.194 0.000 1.326 860 L HN 0.473 nan 8.230 nan 0.000 0.435 861 W N -0.577 120.861 121.300 0.230 0.000 2.381 861 W HA 0.443 5.101 4.660 -0.003 0.000 0.329 861 W C -0.222 176.512 176.519 0.357 0.000 1.157 861 W CA -0.060 57.415 57.345 0.217 0.000 1.240 861 W CB 0.741 30.233 29.460 0.053 0.000 1.199 861 W HN 0.369 nan 8.180 nan 0.000 0.579 862 H N 0.672 120.030 119.070 0.481 0.000 3.108 862 H HA 0.469 5.023 4.556 -0.003 0.000 0.329 862 H C -0.126 175.336 175.328 0.223 0.000 0.978 862 H CA -0.449 55.727 56.048 0.212 0.000 1.413 862 H CB 0.684 30.474 29.762 0.046 0.000 1.670 862 H HN 0.536 nan 8.280 nan 0.000 0.512 863 G N 2.318 111.023 108.800 -0.159 0.000 2.410 863 G HA2 0.539 4.497 3.960 -0.003 0.000 0.330 863 G HA3 0.539 4.497 3.960 -0.003 0.000 0.330 863 G C -1.062 173.814 174.900 -0.040 0.000 1.142 863 G CA -0.434 44.691 45.100 0.041 0.000 0.902 863 G HN 0.615 nan 8.290 nan 0.000 0.491 864 S N -0.785 115.025 115.700 0.184 0.000 2.611 864 S HA 0.472 4.940 4.470 -0.003 0.000 0.268 864 S C -0.401 174.379 174.600 0.300 0.000 1.156 864 S CA -0.818 57.481 58.200 0.165 0.000 0.817 864 S CB 1.120 64.314 63.200 -0.011 0.000 1.122 864 S HN 0.692 nan 8.310 nan 0.000 0.466 865 R N 0.814 121.467 120.500 0.255 0.000 2.694 865 R HA 0.184 4.523 4.340 -0.003 0.000 0.268 865 R C 1.629 178.124 176.300 0.326 0.000 1.061 865 R CA 0.689 56.936 56.100 0.244 0.000 1.133 865 R CB 0.199 30.611 30.300 0.186 0.000 1.020 865 R HN 0.845 nan 8.270 nan 0.000 0.475 866 T N -2.627 112.073 114.554 0.244 0.000 2.881 866 T HA -0.169 4.180 4.350 -0.003 0.000 0.270 866 T C 1.729 176.568 174.700 0.232 0.000 1.068 866 T CA 1.656 63.906 62.100 0.250 0.000 1.131 866 T CB -0.433 68.472 68.868 0.061 0.000 0.871 866 T HN 0.769 nan 8.240 nan 0.000 0.479 867 T N -0.096 114.546 114.554 0.147 0.000 3.051 867 T HA 0.024 4.373 4.350 -0.003 0.000 0.269 867 T C 1.632 176.376 174.700 0.073 0.000 1.127 867 T CA 0.649 62.802 62.100 0.089 0.000 1.107 867 T CB -0.373 68.538 68.868 0.071 0.000 0.898 867 T HN 0.322 nan 8.240 nan 0.000 0.517 868 N N 0.135 118.888 118.700 0.088 0.000 2.325 868 N HA 0.243 4.981 4.740 -0.003 0.000 0.182 868 N C 0.903 176.327 175.510 -0.144 0.000 1.088 868 N CA 0.040 53.068 53.050 -0.036 0.000 0.879 868 N CB -0.350 38.084 38.487 -0.088 0.000 0.983 868 N HN 0.391 nan 8.380 nan 0.000 0.471 869 F N 1.611 121.536 119.950 -0.040 0.000 2.269 869 F HA -0.035 4.490 4.527 -0.003 0.000 0.301 869 F C 2.271 177.993 175.800 -0.131 0.000 1.082 869 F CA 0.755 58.716 58.000 -0.066 0.000 1.360 869 F CB -0.167 38.800 39.000 -0.055 0.000 1.041 869 F HN 0.037 nan 8.300 nan 0.000 0.512 870 A N -0.089 122.674 122.820 -0.094 0.000 1.929 870 A HA 0.043 4.362 4.320 -0.003 0.000 0.216 870 A C 2.538 180.060 177.584 -0.103 0.000 1.176 870 A CA 1.489 53.388 52.037 -0.230 0.000 0.628 870 A CB -1.410 17.255 19.000 -0.559 0.000 0.816 870 A HN 0.374 nan 8.150 nan 0.000 0.444 871 G N 0.045 108.794 108.800 -0.086 0.000 2.394 871 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.215 871 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.215 871 G C 1.524 176.377 174.900 -0.078 0.000 1.165 871 G CA 1.019 46.084 45.100 -0.059 0.000 0.784 871 G HN 0.436 nan 8.290 nan 0.000 0.535 872 I N 0.480 120.968 120.570 -0.137 0.000 2.179 872 I HA -0.135 4.033 4.170 -0.003 0.000 0.242 872 I C 2.694 178.762 176.117 -0.082 0.000 1.088 872 I CA 0.780 61.980 61.300 -0.165 0.000 1.357 872 I CB -0.163 37.624 38.000 -0.355 0.000 1.051 872 I HN 0.119 nan 8.210 nan 0.000 0.409 873 L N 0.182 121.385 121.223 -0.032 0.000 2.093 873 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 873 L C 2.750 179.607 176.870 -0.021 0.000 1.085 873 L CA 1.722 56.561 54.840 -0.001 0.000 0.755 873 L CB -0.653 41.423 42.059 0.028 0.000 0.904 873 L HN 0.388 nan 8.230 nan 0.000 0.435 874 S N -1.281 114.406 115.700 -0.022 0.000 2.406 874 S HA -0.079 4.390 4.470 -0.003 0.000 0.224 874 S C 1.756 176.346 174.600 -0.017 0.000 1.030 874 S CA 0.233 58.424 58.200 -0.014 0.000 0.958 874 S CB 0.002 63.206 63.200 0.007 0.000 0.811 874 S HN 0.388 nan 8.310 nan 0.000 0.489 875 Q N 1.067 120.853 119.800 -0.024 0.000 2.317 875 Q HA 0.377 4.715 4.340 -0.003 0.000 0.220 875 Q C 1.225 177.204 176.000 -0.034 0.000 0.873 875 Q CA 0.577 56.367 55.803 -0.023 0.000 0.936 875 Q CB 0.273 28.998 28.738 -0.021 0.000 1.105 875 Q HN 0.684 nan 8.270 nan 0.000 0.520 876 G N 1.429 110.200 108.800 -0.048 0.000 2.829 876 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.628 876 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.628 876 G C -0.681 174.164 174.900 -0.090 0.000 1.412 876 G CA -0.697 44.367 45.100 -0.060 0.000 0.864 876 G HN 0.177 nan 8.290 nan 0.000 0.544 877 L N 1.007 122.158 121.223 -0.119 0.000 2.426 877 L HA 0.551 4.889 4.340 -0.003 0.000 0.271 877 L C 1.374 178.174 176.870 -0.117 0.000 1.169 877 L CA -0.085 54.650 54.840 -0.175 0.000 0.836 877 L CB 0.482 42.377 42.059 -0.273 0.000 1.112 877 L HN 0.822 nan 8.230 nan 0.000 0.465 878 R N 3.931 124.365 120.500 -0.110 0.000 2.774 878 R HA 0.607 4.945 4.340 -0.003 0.000 0.272 878 R C -0.910 175.339 176.300 -0.084 0.000 1.000 878 R CA -1.013 55.040 56.100 -0.079 0.000 0.906 878 R CB 1.739 32.006 30.300 -0.055 0.000 1.227 878 R HN 0.446 nan 8.270 nan 0.000 0.468 879 I N -0.663 119.857 120.570 -0.083 0.000 2.662 879 I HA 0.485 4.653 4.170 -0.003 0.000 0.291 879 I C 0.357 176.389 176.117 -0.142 0.000 1.046 879 I CA -0.378 60.855 61.300 -0.112 0.000 1.361 879 I CB 0.875 38.823 38.000 -0.086 0.000 1.429 879 I HN 0.823 nan 8.210 nan 0.000 0.558 880 A N 6.967 129.644 122.820 -0.238 0.000 2.520 880 A HA 0.401 4.719 4.320 -0.003 0.000 0.235 880 A C -2.001 175.430 177.584 -0.256 0.000 1.065 880 A CA -0.727 51.145 52.037 -0.275 0.000 0.764 880 A CB -1.138 17.605 19.000 -0.429 0.000 1.002 880 A HN 0.789 nan 8.150 nan 0.000 0.502 881 P HA 0.144 nan 4.420 nan 0.000 0.273 881 P C -2.184 174.987 177.300 -0.214 0.000 1.250 881 P CA -1.206 61.757 63.100 -0.228 0.000 0.793 881 P CB -0.201 31.367 31.700 -0.219 0.000 1.011 882 P HA -0.171 nan 4.420 nan 0.000 0.217 882 P C 1.184 178.439 177.300 -0.075 0.000 1.148 882 P CA 1.620 64.674 63.100 -0.077 0.000 0.828 882 P CB -0.036 31.640 31.700 -0.041 0.000 0.783 883 E N -0.411 119.732 120.200 -0.096 0.000 2.208 883 E HA 0.047 4.396 4.350 -0.003 0.000 0.193 883 E C 1.014 177.588 176.600 -0.044 0.000 0.988 883 E CA 0.362 56.739 56.400 -0.038 0.000 0.828 883 E CB -0.708 29.016 29.700 0.041 0.000 0.763 883 E HN 0.176 nan 8.360 nan 0.000 0.478 884 A N 2.560 125.249 122.820 -0.220 0.000 2.498 884 A HA 0.190 4.508 4.320 -0.003 0.000 0.239 884 A C -2.152 175.462 177.584 0.049 0.000 1.068 884 A CA -1.105 50.865 52.037 -0.112 0.000 0.766 884 A CB -0.216 18.607 19.000 -0.295 0.000 1.003 884 A HN -0.041 nan 8.150 nan 0.000 0.497 885 P HA 0.132 nan 4.420 nan 0.000 0.275 885 P C 0.828 178.204 177.300 0.126 0.000 1.227 885 P CA -0.257 62.880 63.100 0.061 0.000 0.781 885 P CB 0.998 32.699 31.700 0.002 0.000 0.906 886 V N 2.515 122.474 119.914 0.075 0.000 2.594 886 V HA -0.177 3.942 4.120 -0.003 0.000 0.253 886 V C 2.387 178.503 176.094 0.038 0.000 1.069 886 V CA 2.196 64.570 62.300 0.124 0.000 1.082 886 V CB -1.687 30.186 31.823 0.083 0.000 0.680 886 V HN 0.585 nan 8.190 nan 0.000 0.469 887 T N 0.732 115.170 114.554 -0.193 0.000 2.915 887 T HA -0.065 4.284 4.350 -0.003 0.000 0.269 887 T C 1.866 176.395 174.700 -0.286 0.000 1.071 887 T CA 1.281 63.070 62.100 -0.518 0.000 1.132 887 T CB -0.396 68.244 68.868 -0.381 0.000 0.878 887 T HN 0.632 nan 8.240 nan 0.000 0.479 888 G N -0.172 108.512 108.800 -0.193 0.000 2.586 888 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.215 888 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.215 888 G C -0.183 174.260 174.900 -0.761 0.000 1.128 888 G CA 0.337 45.165 45.100 -0.453 0.000 0.774 888 G HN 0.487 nan 8.290 nan 0.000 0.543 889 Y N -1.859 118.468 120.300 0.044 0.000 2.406 889 Y HA 0.431 4.980 4.550 -0.002 0.000 0.340 889 Y C 1.001 177.044 175.900 0.239 0.000 0.975 889 Y CA -1.141 57.029 58.100 0.116 0.000 1.056 889 Y CB 1.814 40.383 38.460 0.183 0.000 1.210 889 Y HN -0.071 nan 8.280 nan 0.000 0.448 890 M N 1.316 121.065 119.600 0.249 0.000 2.089 890 M HA -0.199 4.280 4.480 -0.003 0.000 0.257 890 M C -0.059 176.134 176.300 -0.177 0.000 1.071 890 M CA 2.350 57.659 55.300 0.015 0.000 1.096 890 M CB -0.024 32.518 32.600 -0.096 0.000 1.330 890 M HN 0.731 nan 8.290 nan 0.000 0.403 891 F N 0.539 120.765 119.950 0.461 0.000 2.855 891 F HA 0.458 4.984 4.527 -0.002 0.000 0.317 891 F C 0.815 176.868 175.800 0.422 0.000 1.169 891 F CA 0.290 58.493 58.000 0.339 0.000 1.299 891 F CB 0.074 39.216 39.000 0.236 0.000 0.962 891 F HN 0.386 nan 8.300 nan 0.000 0.506 892 G N 0.921 110.068 108.800 0.578 0.000 2.698 892 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.225 892 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.225 892 G C -0.414 174.727 174.900 0.402 0.000 1.345 892 G CA -1.115 44.275 45.100 0.482 0.000 0.871 892 G HN 0.190 nan 8.290 nan 0.000 0.540 893 K N 1.316 121.839 120.400 0.205 0.000 2.142 893 K HA 0.479 4.798 4.320 -0.003 0.000 0.250 893 K C 0.852 177.479 176.600 0.046 0.000 1.148 893 K CA 0.411 56.658 56.287 -0.065 0.000 1.040 893 K CB 0.562 32.960 32.500 -0.171 0.000 1.569 893 K HN 0.898 nan 8.250 nan 0.000 0.361 894 G N 1.577 110.345 108.800 -0.053 0.000 3.262 894 G HA2 0.621 4.580 3.960 -0.003 0.000 0.229 894 G HA3 0.621 4.580 3.960 -0.003 0.000 0.229 894 G C -0.831 173.944 174.900 -0.209 0.000 1.280 894 G CA -0.778 44.114 45.100 -0.347 0.000 0.951 894 G HN 0.308 nan 8.290 nan 0.000 0.589 895 I N 0.437 120.830 120.570 -0.296 0.000 2.406 895 I HA 0.343 4.511 4.170 -0.003 0.000 0.290 895 I C -1.283 174.686 176.117 -0.246 0.000 0.999 895 I CA -0.628 60.573 61.300 -0.165 0.000 1.124 895 I CB 1.816 39.734 38.000 -0.137 0.000 1.289 895 I HN 0.254 nan 8.210 nan 0.000 0.441 896 Y N 5.638 125.766 120.300 -0.286 0.000 2.334 896 Y HA 0.612 5.161 4.550 -0.002 0.000 0.328 896 Y C -0.338 175.320 175.900 -0.403 0.000 1.130 896 Y CA -0.472 57.514 58.100 -0.190 0.000 1.163 896 Y CB 1.050 39.447 38.460 -0.105 0.000 1.207 896 Y HN 0.302 nan 8.280 nan 0.000 0.471 897 F N 0.172 120.304 119.950 0.304 0.000 2.664 897 F HA 0.853 5.379 4.527 -0.002 0.000 0.317 897 F C -0.238 175.794 175.800 0.386 0.000 1.108 897 F CA -1.184 57.004 58.000 0.313 0.000 0.957 897 F CB 1.635 40.760 39.000 0.208 0.000 1.365 897 F HN 0.485 nan 8.300 nan 0.000 0.475 898 A N 0.028 123.218 122.820 0.617 0.000 2.569 898 A HA 0.618 4.936 4.320 -0.003 0.000 0.290 898 A C -1.044 176.907 177.584 0.611 0.000 1.136 898 A CA -0.468 51.917 52.037 0.579 0.000 0.710 898 A CB 1.259 20.508 19.000 0.416 0.000 1.303 898 A HN 0.769 nan 8.150 nan 0.000 0.413 899 D N -0.727 120.034 120.400 0.601 0.000 2.441 899 D HA 0.167 4.806 4.640 -0.003 0.000 0.210 899 D C -0.026 176.617 176.300 0.572 0.000 1.102 899 D CA 0.280 54.627 54.000 0.579 0.000 0.840 899 D CB 0.153 41.252 40.800 0.497 0.000 0.990 899 D HN 0.256 nan 8.370 nan 0.000 0.505 900 M N 1.381 121.200 119.600 0.365 0.000 2.167 900 M HA 0.203 4.681 4.480 -0.003 0.000 0.333 900 M C 1.060 177.234 176.300 -0.210 0.000 1.030 900 M CA -0.670 54.687 55.300 0.094 0.000 0.963 900 M CB 2.150 34.691 32.600 -0.098 0.000 1.589 900 M HN -0.157 nan 8.290 nan 0.000 0.431 901 V N 3.177 122.744 119.914 -0.578 0.000 2.453 901 V HA -0.242 3.877 4.120 -0.003 0.000 0.252 901 V C 2.032 177.720 176.094 -0.677 0.000 1.068 901 V CA 2.574 64.157 62.300 -1.195 0.000 1.070 901 V CB 0.138 31.221 31.823 -1.235 0.000 0.664 901 V HN 0.993 nan 8.190 nan 0.000 0.461 902 S N -0.447 114.978 115.700 -0.458 0.000 2.359 902 S HA -0.278 4.191 4.470 -0.003 0.000 0.224 902 S C 1.918 176.402 174.600 -0.193 0.000 1.035 902 S CA 2.262 60.287 58.200 -0.291 0.000 1.018 902 S CB -0.383 62.793 63.200 -0.040 0.000 0.876 902 S HN 0.742 nan 8.310 nan 0.000 0.448 903 K N 0.932 121.260 120.400 -0.119 0.000 2.032 903 K HA -0.053 4.265 4.320 -0.003 0.000 0.209 903 K C 2.233 178.898 176.600 0.109 0.000 1.048 903 K CA 1.753 58.064 56.287 0.040 0.000 0.927 903 K CB -0.309 32.299 32.500 0.180 0.000 0.712 903 K HN 0.173 nan 8.250 nan 0.000 0.441 904 S N 0.347 116.086 115.700 0.065 0.000 2.368 904 S HA -0.079 4.389 4.470 -0.003 0.000 0.224 904 S C 2.023 176.668 174.600 0.075 0.000 1.029 904 S CA 0.952 59.231 58.200 0.132 0.000 0.988 904 S CB -0.355 62.885 63.200 0.066 0.000 0.838 904 S HN 0.536 nan 8.310 nan 0.000 0.462 905 A N 2.797 125.568 122.820 -0.082 0.000 1.997 905 A HA -0.220 4.098 4.320 -0.003 0.000 0.221 905 A C 1.802 179.420 177.584 0.057 0.000 1.172 905 A CA 1.757 53.798 52.037 0.007 0.000 0.645 905 A CB -0.737 18.173 19.000 -0.149 0.000 0.813 905 A HN 0.469 nan 8.150 nan 0.000 0.454 906 N N -1.244 117.398 118.700 -0.096 0.000 2.289 906 N HA -0.132 4.606 4.740 -0.003 0.000 0.184 906 N C 0.985 176.168 175.510 -0.544 0.000 1.016 906 N CA 1.276 54.150 53.050 -0.293 0.000 0.872 906 N CB -0.518 37.702 38.487 -0.446 0.000 0.973 906 N HN 0.704 nan 8.380 nan 0.000 0.433 907 Y N -0.268 119.871 120.300 -0.268 0.000 2.529 907 Y HA 0.064 4.613 4.550 -0.003 0.000 0.290 907 Y C 2.082 177.799 175.900 -0.304 0.000 1.177 907 Y CA -0.122 57.768 58.100 -0.350 0.000 1.305 907 Y CB -0.246 38.102 38.460 -0.187 0.000 1.047 907 Y HN 0.061 nan 8.280 nan 0.000 0.522 908 C N -1.338 117.885 119.300 -0.129 0.000 2.446 908 C HA -0.114 4.345 4.460 -0.003 0.000 0.279 908 C C 0.601 175.529 174.990 -0.103 0.000 1.366 908 C CA 0.894 59.876 59.018 -0.059 0.000 1.763 908 C CB -1.496 26.189 27.740 -0.091 0.000 1.929 908 C HN 0.714 nan 8.230 nan 0.000 0.509 909 H N 0.694 119.669 119.070 -0.158 0.000 2.756 909 H HA -0.144 4.411 4.556 -0.003 0.000 0.315 909 H C 0.627 175.804 175.328 -0.252 0.000 1.210 909 H CA 0.531 56.476 56.048 -0.173 0.000 1.150 909 H CB -1.615 28.086 29.762 -0.102 0.000 1.463 909 H HN 0.649 nan 8.280 nan 0.000 0.427 910 T N -2.270 112.065 114.554 -0.365 0.000 2.849 910 T HA 0.768 5.117 4.350 -0.003 0.000 0.276 910 T C 0.722 175.251 174.700 -0.285 0.000 0.971 910 T CA -0.174 61.674 62.100 -0.419 0.000 0.949 910 T CB 2.654 70.992 68.868 -0.885 0.000 1.093 910 T HN 0.582 nan 8.240 nan 0.000 0.545 911 S N -1.072 114.461 115.700 -0.279 0.000 2.672 911 S HA 0.331 4.800 4.470 -0.003 0.000 0.271 911 S C 0.723 175.034 174.600 -0.482 0.000 1.171 911 S CA -0.929 56.980 58.200 -0.485 0.000 0.817 911 S CB 1.385 64.396 63.200 -0.314 0.000 1.150 911 S HN 0.614 nan 8.310 nan 0.000 0.478 912 Q N 0.047 119.491 119.800 -0.593 0.000 2.124 912 Q HA -0.053 4.285 4.340 -0.003 0.000 0.202 912 Q C 2.184 178.113 176.000 -0.118 0.000 0.977 912 Q CA 1.884 57.522 55.803 -0.276 0.000 0.850 912 Q CB -0.637 27.965 28.738 -0.226 0.000 0.901 912 Q HN 0.863 nan 8.270 nan 0.000 0.429 913 A N 0.128 122.865 122.820 -0.139 0.000 2.014 913 A HA -0.083 4.235 4.320 -0.003 0.000 0.218 913 A C 0.546 178.089 177.584 -0.070 0.000 1.163 913 A CA 1.129 53.114 52.037 -0.087 0.000 0.652 913 A CB 0.202 19.147 19.000 -0.091 0.000 0.808 913 A HN 0.235 nan 8.150 nan 0.000 0.449 914 D N -1.752 118.595 120.400 -0.090 0.000 2.429 914 D HA 0.236 4.875 4.640 -0.003 0.000 0.255 914 D C -2.218 174.035 176.300 -0.079 0.000 1.257 914 D CA -1.511 52.446 54.000 -0.073 0.000 0.890 914 D CB 1.360 42.106 40.800 -0.088 0.000 1.267 914 D HN 0.065 nan 8.370 nan 0.000 0.521 915 P HA 0.076 nan 4.420 nan 0.000 0.236 915 P C 0.331 177.663 177.300 0.054 0.000 1.177 915 P CA 0.042 63.178 63.100 0.060 0.000 0.773 915 P CB 0.620 32.405 31.700 0.142 0.000 0.878 916 I N 0.797 121.376 120.570 0.014 0.000 2.342 916 I HA 0.407 4.576 4.170 -0.003 0.000 0.291 916 I C 1.056 177.163 176.117 -0.017 0.000 1.010 916 I CA -0.247 61.079 61.300 0.044 0.000 1.308 916 I CB 0.921 38.942 38.000 0.035 0.000 1.400 916 I HN -0.114 nan 8.210 nan 0.000 0.488 917 G N 6.432 115.265 108.800 0.054 0.000 2.569 917 G HA2 0.760 4.718 3.960 -0.003 0.000 0.300 917 G HA3 0.760 4.718 3.960 -0.003 0.000 0.300 917 G C -1.162 173.761 174.900 0.038 0.000 1.269 917 G CA -0.626 44.482 45.100 0.013 0.000 0.959 917 G HN 0.423 nan 8.290 nan 0.000 0.478 918 L N 0.383 121.583 121.223 -0.039 0.000 2.342 918 L HA 0.715 5.053 4.340 -0.003 0.000 0.271 918 L C -0.617 176.286 176.870 0.055 0.000 1.008 918 L CA -0.893 53.830 54.840 -0.195 0.000 0.818 918 L CB 2.156 43.682 42.059 -0.888 0.000 1.296 918 L HN 0.416 nan 8.230 nan 0.000 0.427 919 I N 2.109 122.764 120.570 0.141 0.000 2.841 919 I HA 0.430 4.598 4.170 -0.003 0.000 0.298 919 I C -1.538 174.838 176.117 0.431 0.000 1.304 919 I CA -0.502 61.003 61.300 0.341 0.000 1.019 919 I CB 2.542 40.669 38.000 0.212 0.000 1.282 919 I HN 0.470 nan 8.210 nan 0.000 0.432 920 L N 6.592 128.132 121.223 0.528 0.000 2.331 920 L HA 0.568 4.907 4.340 -0.003 0.000 0.275 920 L C -1.082 176.051 176.870 0.439 0.000 1.022 920 L CA -0.778 54.346 54.840 0.473 0.000 0.812 920 L CB 1.868 44.194 42.059 0.445 0.000 1.257 920 L HN 0.425 nan 8.230 nan 0.000 0.435 921 L N 1.803 123.200 121.223 0.291 0.000 2.319 921 L HA 0.664 5.003 4.340 -0.003 0.000 0.281 921 L C 0.076 177.003 176.870 0.094 0.000 1.005 921 L CA -0.310 54.587 54.840 0.096 0.000 0.828 921 L CB 1.688 43.768 42.059 0.035 0.000 1.227 921 L HN 0.683 nan 8.230 nan 0.000 0.415 922 G N 1.762 110.582 108.800 0.034 0.000 2.482 922 G HA2 0.385 4.343 3.960 -0.003 0.000 0.317 922 G HA3 0.385 4.343 3.960 -0.003 0.000 0.317 922 G C -1.318 173.436 174.900 -0.243 0.000 1.241 922 G CA -0.381 44.674 45.100 -0.075 0.000 0.967 922 G HN 0.532 nan 8.290 nan 0.000 0.482 923 E N 0.554 120.580 120.200 -0.290 0.000 2.152 923 E HA 0.355 4.704 4.350 -0.003 0.000 0.285 923 E C -0.725 175.647 176.600 -0.380 0.000 1.043 923 E CA -0.439 55.775 56.400 -0.310 0.000 0.839 923 E CB 1.475 30.986 29.700 -0.314 0.000 1.069 923 E HN 0.320 nan 8.360 nan 0.000 0.399 924 V N 3.426 123.114 119.914 -0.376 0.000 2.487 924 V HA 0.640 4.758 4.120 -0.003 0.000 0.298 924 V C -0.501 175.476 176.094 -0.196 0.000 1.028 924 V CA -0.469 61.605 62.300 -0.377 0.000 0.860 924 V CB 1.351 32.716 31.823 -0.763 0.000 0.991 924 V HN 0.734 nan 8.190 nan 0.000 0.427 925 A N 6.673 129.451 122.820 -0.070 0.000 2.805 925 A HA 0.466 4.784 4.320 -0.003 0.000 0.301 925 A C 0.804 178.313 177.584 -0.124 0.000 1.557 925 A CA -0.219 51.781 52.037 -0.062 0.000 1.254 925 A CB -0.307 18.682 19.000 -0.018 0.000 1.114 925 A HN 1.040 nan 8.150 nan 0.000 0.553 926 L N 2.484 123.630 121.223 -0.127 0.000 2.095 926 L HA 0.140 4.479 4.340 -0.003 0.000 0.204 926 L C 2.080 178.926 176.870 -0.039 0.000 1.080 926 L CA 0.965 55.765 54.840 -0.067 0.000 0.759 926 L CB -0.910 41.115 42.059 -0.057 0.000 0.914 926 L HN 0.918 nan 8.230 nan 0.000 0.439 927 G N 0.604 109.261 108.800 -0.237 0.000 2.596 927 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.295 927 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.295 927 G C -0.026 174.860 174.900 -0.024 0.000 1.240 927 G CA 0.042 44.876 45.100 -0.443 0.000 0.985 927 G HN 0.355 nan 8.290 nan 0.000 0.555 928 N N 1.667 120.615 118.700 0.412 0.000 2.411 928 N HA 0.399 5.137 4.740 -0.003 0.000 0.259 928 N C 0.396 176.014 175.510 0.179 0.000 1.103 928 N CA 0.297 53.519 53.050 0.285 0.000 0.954 928 N CB 0.643 39.262 38.487 0.221 0.000 1.085 928 N HN 0.473 nan 8.380 nan 0.000 0.485 929 M N 1.970 121.668 119.600 0.163 0.000 2.216 929 M HA 0.131 4.609 4.480 -0.003 0.000 0.356 929 M C -0.266 176.141 176.300 0.180 0.000 1.205 929 M CA -0.604 54.789 55.300 0.154 0.000 1.122 929 M CB 0.748 33.431 32.600 0.138 0.000 1.571 929 M HN 0.345 nan 8.290 nan 0.000 0.464 930 Y N 4.024 124.336 120.300 0.019 0.000 2.535 930 Y HA 0.219 4.768 4.550 -0.003 0.000 0.349 930 Y C -0.375 175.516 175.900 -0.014 0.000 0.992 930 Y CA -1.191 56.910 58.100 0.003 0.000 1.248 930 Y CB 0.087 38.546 38.460 -0.001 0.000 1.124 930 Y HN 0.589 nan 8.280 nan 0.000 0.520 931 E N 7.124 127.272 120.200 -0.087 0.000 2.290 931 E HA 0.321 4.669 4.350 -0.003 0.000 0.277 931 E C -0.879 175.532 176.600 -0.315 0.000 1.035 931 E CA -0.248 56.039 56.400 -0.189 0.000 0.873 931 E CB 1.441 31.102 29.700 -0.066 0.000 1.029 931 E HN 0.580 nan 8.360 nan 0.000 0.419 932 L N 2.346 123.395 121.223 -0.290 0.000 2.370 932 L HA 0.350 4.688 4.340 -0.003 0.000 0.266 932 L C 0.860 177.700 176.870 -0.049 0.000 1.002 932 L CA -0.769 53.960 54.840 -0.185 0.000 0.818 932 L CB 1.841 43.830 42.059 -0.117 0.000 1.325 932 L HN 0.469 nan 8.230 nan 0.000 0.418 933 K N 0.901 121.303 120.400 0.003 0.000 2.355 933 K HA 0.187 4.506 4.320 -0.003 0.000 0.198 933 K C -0.220 176.419 176.600 0.064 0.000 1.039 933 K CA 0.060 56.363 56.287 0.026 0.000 1.075 933 K CB 0.482 32.984 32.500 0.005 0.000 0.870 933 K HN 0.683 nan 8.250 nan 0.000 0.540 934 N N -0.152 118.601 118.700 0.088 0.000 2.494 934 N HA 0.340 5.079 4.740 -0.003 0.000 0.270 934 N C -1.045 174.471 175.510 0.010 0.000 1.285 934 N CA -0.759 52.318 53.050 0.044 0.000 0.812 934 N CB 1.468 39.952 38.487 -0.004 0.000 1.557 934 N HN -0.172 nan 8.380 nan 0.000 0.487 935 A N 0.383 123.075 122.820 -0.214 0.000 2.536 935 A HA 0.363 4.681 4.320 -0.003 0.000 0.234 935 A C 0.169 177.516 177.584 -0.395 0.000 1.076 935 A CA 0.331 52.016 52.037 -0.586 0.000 0.769 935 A CB -0.059 18.623 19.000 -0.530 0.000 1.020 935 A HN 0.732 nan 8.150 nan 0.000 0.508 936 S N 0.095 115.509 115.700 -0.477 0.000 2.550 936 S HA 0.280 4.748 4.470 -0.003 0.000 0.274 936 S C -1.006 173.501 174.600 -0.156 0.000 1.110 936 S CA -0.706 57.360 58.200 -0.225 0.000 1.013 936 S CB 0.027 63.249 63.200 0.037 0.000 1.152 936 S HN 0.694 nan 8.310 nan 0.000 0.450 937 H N 4.920 124.026 119.070 0.060 0.000 3.460 937 H HA 0.215 4.769 4.556 -0.003 0.000 0.238 937 H C 0.576 175.967 175.328 0.106 0.000 1.752 937 H CA 0.172 56.279 56.048 0.098 0.000 1.503 937 H CB -0.819 28.986 29.762 0.072 0.000 1.830 937 H HN 0.533 nan 8.280 nan 0.000 0.614 938 I N 1.380 122.073 120.570 0.205 0.000 2.752 938 I HA -0.145 4.024 4.170 -0.003 0.000 0.289 938 I C 1.151 177.277 176.117 0.015 0.000 1.197 938 I CA 0.603 61.961 61.300 0.097 0.000 1.432 938 I CB 0.748 38.786 38.000 0.064 0.000 1.359 938 I HN 0.383 nan 8.210 nan 0.000 0.571 939 T N 4.451 118.988 114.554 -0.028 0.000 3.182 939 T HA 0.131 4.479 4.350 -0.003 0.000 0.244 939 T C 0.460 175.093 174.700 -0.112 0.000 0.981 939 T CA 0.081 62.154 62.100 -0.045 0.000 1.182 939 T CB 0.288 69.154 68.868 -0.004 0.000 1.043 939 T HN 0.429 nan 8.240 nan 0.000 0.424 940 K N 1.308 121.649 120.400 -0.097 0.000 2.159 940 K HA 0.592 4.910 4.320 -0.003 0.000 0.266 940 K C -1.478 175.026 176.600 -0.159 0.000 0.975 940 K CA -0.766 55.453 56.287 -0.113 0.000 0.865 940 K CB 1.895 34.351 32.500 -0.074 0.000 1.087 940 K HN -0.022 nan 8.250 nan 0.000 0.446 941 L N 4.137 125.253 121.223 -0.180 0.000 2.289 941 L HA 0.371 4.709 4.340 -0.003 0.000 0.285 941 L C -2.371 174.378 176.870 -0.201 0.000 1.049 941 L CA -2.053 52.672 54.840 -0.193 0.000 0.804 941 L CB 0.675 42.639 42.059 -0.159 0.000 1.195 941 L HN 0.438 nan 8.230 nan 0.000 0.428 942 P HA 0.047 nan 4.420 nan 0.000 0.266 942 P C -0.969 176.197 177.300 -0.223 0.000 1.195 942 P CA -0.178 62.733 63.100 -0.316 0.000 0.768 942 P CB 0.236 31.606 31.700 -0.551 0.000 0.838 943 K N 2.230 122.534 120.400 -0.160 0.000 2.511 943 K HA 0.137 4.455 4.320 -0.003 0.000 0.280 943 K C 1.504 178.022 176.600 -0.138 0.000 1.008 943 K CA 1.259 57.474 56.287 -0.121 0.000 1.050 943 K CB -0.661 31.789 32.500 -0.083 0.000 0.889 943 K HN 0.879 nan 8.250 nan 0.000 0.484 944 G N 1.915 110.623 108.800 -0.152 0.000 2.175 944 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.244 944 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.244 944 G C -0.118 174.579 174.900 -0.338 0.000 0.982 944 G CA -0.003 44.990 45.100 -0.177 0.000 0.641 944 G HN 0.429 nan 8.290 nan 0.000 0.527 945 K N -0.165 120.026 120.400 -0.349 0.000 2.164 945 K HA 0.690 5.008 4.320 -0.003 0.000 0.258 945 K C 0.378 176.730 176.600 -0.415 0.000 0.951 945 K CA -0.593 55.503 56.287 -0.318 0.000 0.844 945 K CB 1.253 33.666 32.500 -0.145 0.000 1.099 945 K HN 0.443 nan 8.250 nan 0.000 0.435 946 H N -1.539 117.579 119.070 0.079 0.000 2.885 946 H HA 0.129 4.683 4.556 -0.003 0.000 0.260 946 H C 0.206 175.597 175.328 0.105 0.000 0.985 946 H CA -0.061 56.036 56.048 0.082 0.000 1.210 946 H CB 0.876 30.668 29.762 0.050 0.000 1.466 946 H HN 0.664 nan 8.280 nan 0.000 0.493 947 S N -0.664 115.161 115.700 0.209 0.000 2.672 947 S HA 0.564 5.033 4.470 -0.003 0.000 0.271 947 S C -1.304 173.430 174.600 0.223 0.000 1.171 947 S CA -0.971 57.357 58.200 0.213 0.000 0.817 947 S CB 1.683 64.960 63.200 0.129 0.000 1.150 947 S HN -0.091 nan 8.310 nan 0.000 0.478 948 V N 1.064 121.081 119.914 0.171 0.000 2.715 948 V HA 0.725 4.843 4.120 -0.003 0.000 0.310 948 V C -0.546 175.464 176.094 -0.140 0.000 1.054 948 V CA -0.621 61.699 62.300 0.033 0.000 0.928 948 V CB 1.819 33.651 31.823 0.015 0.000 1.007 948 V HN 0.966 nan 8.190 nan 0.000 0.437 949 K N 2.709 122.962 120.400 -0.244 0.000 2.604 949 K HA 0.571 4.889 4.320 -0.003 0.000 0.247 949 K C -0.044 176.294 176.600 -0.436 0.000 0.956 949 K CA -0.430 55.645 56.287 -0.354 0.000 0.896 949 K CB 1.325 33.698 32.500 -0.211 0.000 1.131 949 K HN 0.902 nan 8.250 nan 0.000 0.440 950 G N 4.885 113.352 108.800 -0.554 0.000 2.358 950 G HA2 0.265 4.224 3.960 -0.003 0.000 0.273 950 G HA3 0.265 4.224 3.960 -0.003 0.000 0.273 950 G C -0.136 174.639 174.900 -0.208 0.000 1.215 950 G CA -0.541 44.335 45.100 -0.372 0.000 0.910 950 G HN 0.547 nan 8.290 nan 0.000 0.467 951 L N 2.539 123.692 121.223 -0.115 0.000 2.331 951 L HA 0.520 4.858 4.340 -0.003 0.000 0.278 951 L C 1.114 177.968 176.870 -0.027 0.000 1.106 951 L CA -0.467 54.330 54.840 -0.073 0.000 0.824 951 L CB 1.096 43.126 42.059 -0.049 0.000 1.142 951 L HN 0.571 nan 8.230 nan 0.000 0.443 952 G N 1.624 110.415 108.800 -0.014 0.000 2.537 952 G HA2 0.375 4.334 3.960 -0.003 0.000 0.323 952 G HA3 0.375 4.334 3.960 -0.003 0.000 0.323 952 G C 0.243 175.127 174.900 -0.026 0.000 1.207 952 G CA -0.570 44.521 45.100 -0.016 0.000 0.976 952 G HN 0.656 nan 8.290 nan 0.000 0.487 953 K N -0.950 119.402 120.400 -0.081 0.000 2.296 953 K HA 0.063 4.381 4.320 -0.003 0.000 0.200 953 K C 0.327 176.913 176.600 -0.023 0.000 1.048 953 K CA 0.890 57.139 56.287 -0.064 0.000 0.966 953 K CB 0.135 32.572 32.500 -0.105 0.000 0.754 953 K HN 0.401 nan 8.250 nan 0.000 0.466 954 T N 0.433 114.987 114.554 0.000 0.000 2.876 954 T HA 0.662 5.010 4.350 -0.003 0.000 0.289 954 T C -1.050 173.781 174.700 0.220 0.000 1.014 954 T CA -0.848 61.327 62.100 0.125 0.000 0.986 954 T CB 2.079 71.081 68.868 0.223 0.000 1.021 954 T HN 0.150 nan 8.240 nan 0.000 0.458 955 A N 2.964 125.898 122.820 0.190 0.000 2.608 955 A HA 0.844 5.162 4.320 -0.003 0.000 0.292 955 A C -3.238 174.449 177.584 0.171 0.000 1.066 955 A CA -1.716 50.443 52.037 0.203 0.000 0.676 955 A CB 0.876 19.978 19.000 0.170 0.000 1.277 955 A HN 0.546 nan 8.150 nan 0.000 0.413 956 P HA 0.161 nan 4.420 nan 0.000 0.269 956 P C -0.850 176.515 177.300 0.108 0.000 1.209 956 P CA 0.126 63.318 63.100 0.153 0.000 0.776 956 P CB 0.415 32.223 31.700 0.180 0.000 0.876 957 D N 3.932 124.382 120.400 0.083 0.000 2.389 957 D HA -0.015 4.623 4.640 -0.003 0.000 0.263 957 D C -1.083 175.245 176.300 0.047 0.000 1.255 957 D CA -1.688 52.348 54.000 0.059 0.000 0.914 957 D CB 0.301 41.129 40.800 0.047 0.000 1.116 957 D HN 0.220 nan 8.370 nan 0.000 0.502 958 P HA -0.126 nan 4.420 nan 0.000 0.223 958 P C 1.113 178.425 177.300 0.021 0.000 1.144 958 P CA 0.758 63.880 63.100 0.036 0.000 0.783 958 P CB 0.286 32.012 31.700 0.043 0.000 0.771 959 T N 0.325 114.892 114.554 0.020 0.000 2.777 959 T HA -0.043 4.306 4.350 -0.003 0.000 0.266 959 T C 1.917 176.620 174.700 0.004 0.000 1.040 959 T CA 1.645 63.753 62.100 0.013 0.000 1.141 959 T CB -0.562 68.316 68.868 0.015 0.000 0.868 959 T HN 0.127 nan 8.240 nan 0.000 0.444 960 A N 1.090 123.913 122.820 0.004 0.000 2.238 960 A HA 0.199 4.518 4.320 -0.003 0.000 0.208 960 A C 1.205 178.772 177.584 -0.029 0.000 1.177 960 A CA 0.127 52.160 52.037 -0.007 0.000 0.804 960 A CB -0.565 18.436 19.000 0.002 0.000 0.823 960 A HN 0.370 nan 8.150 nan 0.000 0.482 961 T N 2.214 116.749 114.554 -0.032 0.000 2.866 961 T HA 0.303 4.651 4.350 -0.003 0.000 0.293 961 T C 0.439 175.099 174.700 -0.066 0.000 1.005 961 T CA 0.807 62.870 62.100 -0.061 0.000 1.162 961 T CB 0.360 69.203 68.868 -0.042 0.000 0.968 961 T HN 0.414 nan 8.240 nan 0.000 0.530 962 T N 2.503 116.998 114.554 -0.099 0.000 2.841 962 T HA 0.620 4.968 4.350 -0.003 0.000 0.276 962 T C 0.123 174.769 174.700 -0.091 0.000 1.003 962 T CA -0.749 61.301 62.100 -0.083 0.000 0.995 962 T CB 1.690 70.506 68.868 -0.086 0.000 1.260 962 T HN 0.477 nan 8.240 nan 0.000 0.581 963 T N 1.575 116.087 114.554 -0.069 0.000 2.887 963 T HA 0.688 5.037 4.350 -0.003 0.000 0.288 963 T C -1.411 173.257 174.700 -0.052 0.000 1.021 963 T CA -0.606 61.459 62.100 -0.059 0.000 1.000 963 T CB 0.888 69.734 68.868 -0.037 0.000 1.034 963 T HN 0.387 nan 8.240 nan 0.000 0.467 964 L N 3.115 124.313 121.223 -0.043 0.000 2.518 964 L HA 0.320 4.658 4.340 -0.003 0.000 0.262 964 L C -0.772 176.098 176.870 -0.000 0.000 0.982 964 L CA -0.289 54.540 54.840 -0.019 0.000 0.873 964 L CB 1.038 43.087 42.059 -0.017 0.000 1.198 964 L HN 0.810 nan 8.230 nan 0.000 0.427 965 D N 3.663 124.066 120.400 0.005 0.000 2.800 965 D HA -0.172 4.466 4.640 -0.003 0.000 0.232 965 D C 1.027 177.329 176.300 0.003 0.000 1.137 965 D CA 1.758 55.763 54.000 0.009 0.000 0.718 965 D CB -0.700 40.110 40.800 0.017 0.000 1.084 965 D HN 1.142 nan 8.370 nan 0.000 0.432 966 G N -2.173 106.624 108.800 -0.004 0.000 2.162 966 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.260 966 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.260 966 G C 0.333 175.227 174.900 -0.011 0.000 0.976 966 G CA 0.352 45.449 45.100 -0.005 0.000 0.655 966 G HN 0.957 nan 8.290 nan 0.000 0.533 967 V N 0.801 120.701 119.914 -0.024 0.000 2.435 967 V HA 0.447 4.565 4.120 -0.003 0.000 0.290 967 V C 0.481 176.533 176.094 -0.071 0.000 1.030 967 V CA -0.990 61.283 62.300 -0.044 0.000 0.881 967 V CB 1.782 33.575 31.823 -0.050 0.000 0.983 967 V HN 0.374 nan 8.190 nan 0.000 0.445 968 E N 2.578 122.728 120.200 -0.084 0.000 2.344 968 E HA 0.325 4.673 4.350 -0.003 0.000 0.270 968 E C -1.024 175.474 176.600 -0.169 0.000 1.021 968 E CA -0.222 56.114 56.400 -0.106 0.000 0.887 968 E CB 1.470 31.119 29.700 -0.085 0.000 0.997 968 E HN 0.464 nan 8.360 nan 0.000 0.429 969 V N 5.319 125.103 119.914 -0.216 0.000 2.326 969 V HA 0.199 4.317 4.120 -0.003 0.000 0.281 969 V C -2.240 173.600 176.094 -0.424 0.000 1.015 969 V CA -1.884 60.178 62.300 -0.396 0.000 0.823 969 V CB 1.190 32.767 31.823 -0.412 0.000 1.009 969 V HN 0.568 nan 8.190 nan 0.000 0.436 970 P HA 0.139 nan 4.420 nan 0.000 0.226 970 P C 0.595 177.755 177.300 -0.232 0.000 1.783 970 P CA -0.274 62.705 63.100 -0.203 0.000 0.980 970 P CB -0.111 31.580 31.700 -0.015 0.000 1.967 971 L N -2.143 118.879 121.223 -0.333 0.000 2.627 971 L HA 0.328 4.666 4.340 -0.003 0.000 0.233 971 L C 1.037 177.933 176.870 0.045 0.000 1.144 971 L CA -0.149 54.602 54.840 -0.149 0.000 0.892 971 L CB -1.366 40.578 42.059 -0.191 0.000 1.039 971 L HN -0.043 nan 8.230 nan 0.000 0.442 972 G N 0.000 108.823 108.800 0.038 0.000 2.664 972 G HA2 0.017 3.976 3.960 -0.003 0.000 0.242 972 G HA3 0.017 3.976 3.960 -0.003 0.000 0.242 972 G C -0.124 174.834 174.900 0.098 0.000 1.225 972 G CA -0.485 44.651 45.100 0.060 0.000 0.849 972 G HN 0.310 nan 8.290 nan 0.000 0.581 973 N N -0.268 118.478 118.700 0.078 0.000 2.508 973 N HA 0.135 4.873 4.740 -0.003 0.000 0.264 973 N C 0.869 176.432 175.510 0.087 0.000 1.216 973 N CA 0.236 53.334 53.050 0.080 0.000 0.943 973 N CB 1.011 39.531 38.487 0.055 0.000 1.113 973 N HN 0.551 nan 8.380 nan 0.000 0.447 974 G N 2.392 111.247 108.800 0.093 0.000 2.272 974 G HA2 0.215 4.174 3.960 -0.003 0.000 0.274 974 G HA3 0.215 4.174 3.960 -0.003 0.000 0.274 974 G C -0.016 174.936 174.900 0.086 0.000 1.136 974 G CA 0.100 45.263 45.100 0.105 0.000 1.098 974 G HN 0.408 nan 8.290 nan 0.000 0.425 975 I N 1.544 122.167 120.570 0.088 0.000 2.693 975 I HA 0.349 4.518 4.170 -0.003 0.000 0.303 975 I C 0.673 176.831 176.117 0.068 0.000 1.025 975 I CA -0.762 60.578 61.300 0.066 0.000 1.086 975 I CB 2.232 40.266 38.000 0.057 0.000 1.268 975 I HN 0.489 nan 8.210 nan 0.000 0.440 976 S N 2.725 118.454 115.700 0.048 0.000 2.523 976 S HA 0.494 4.963 4.470 -0.003 0.000 0.275 976 S C 0.120 174.741 174.600 0.034 0.000 1.281 976 S CA -0.634 57.589 58.200 0.037 0.000 1.050 976 S CB 0.419 63.630 63.200 0.020 0.000 0.937 976 S HN 0.729 nan 8.310 nan 0.000 0.492 977 T N -0.023 114.551 114.554 0.034 0.000 2.882 977 T HA 0.505 4.853 4.350 -0.003 0.000 0.287 977 T C 1.459 176.170 174.700 0.018 0.000 1.014 977 T CA -0.303 61.816 62.100 0.031 0.000 1.049 977 T CB 0.844 69.733 68.868 0.035 0.000 1.001 977 T HN 0.716 nan 8.240 nan 0.000 0.525 978 G N 0.733 109.544 108.800 0.018 0.000 2.509 978 G HA2 0.045 4.004 3.960 -0.003 0.000 0.218 978 G HA3 0.045 4.004 3.960 -0.003 0.000 0.218 978 G C 0.657 175.562 174.900 0.008 0.000 1.124 978 G CA -0.042 45.065 45.100 0.012 0.000 0.776 978 G HN 0.959 nan 8.290 nan 0.000 0.547 979 I N 0.963 121.537 120.570 0.007 0.000 2.471 979 I HA 0.140 4.309 4.170 -0.003 0.000 0.286 979 I C 0.884 176.998 176.117 -0.004 0.000 1.079 979 I CA -0.465 60.836 61.300 0.002 0.000 1.398 979 I CB 0.859 38.860 38.000 0.001 0.000 1.403 979 I HN 0.139 nan 8.210 nan 0.000 0.530 980 N N 5.408 124.106 118.700 -0.005 0.000 2.382 980 N HA -0.088 4.651 4.740 -0.003 0.000 0.200 980 N C 0.513 176.018 175.510 -0.009 0.000 1.122 980 N CA 0.117 53.162 53.050 -0.009 0.000 0.870 980 N CB -0.256 38.227 38.487 -0.006 0.000 1.176 980 N HN 0.724 nan 8.380 nan 0.000 0.474 981 D N 0.724 121.122 120.400 -0.005 0.000 2.395 981 D HA -0.002 4.637 4.640 -0.003 0.000 0.250 981 D C -0.237 176.061 176.300 -0.003 0.000 1.203 981 D CA 0.042 54.040 54.000 -0.003 0.000 0.872 981 D CB -0.421 40.379 40.800 0.000 0.000 0.941 981 D HN 0.087 nan 8.370 nan 0.000 0.504 982 T N -1.075 113.476 114.554 -0.006 0.000 2.895 982 T HA 0.272 4.621 4.350 -0.003 0.000 0.283 982 T C 1.022 175.720 174.700 -0.005 0.000 1.014 982 T CA -0.663 61.435 62.100 -0.002 0.000 1.037 982 T CB 1.412 70.277 68.868 -0.005 0.000 1.006 982 T HN 0.187 nan 8.240 nan 0.000 0.468 983 C N 3.446 122.751 119.300 0.009 0.000 2.485 983 C HA 0.332 4.790 4.460 -0.003 0.000 0.277 983 C C 0.941 175.935 174.990 0.006 0.000 1.376 983 C CA -0.447 58.575 59.018 0.007 0.000 1.759 983 C CB -1.192 26.557 27.740 0.014 0.000 1.970 983 C HN 0.605 nan 8.230 nan 0.000 0.509 984 L N 1.281 122.516 121.223 0.020 0.000 2.371 984 L HA 0.233 4.571 4.340 -0.003 0.000 0.272 984 L C 0.951 177.767 176.870 -0.089 0.000 1.124 984 L CA -0.206 54.641 54.840 0.013 0.000 0.816 984 L CB 0.565 42.671 42.059 0.078 0.000 1.129 984 L HN 0.231 nan 8.230 nan 0.000 0.448 985 L N 2.071 123.174 121.223 -0.200 0.000 2.249 985 L HA 0.067 4.406 4.340 -0.003 0.000 0.207 985 L C -0.278 176.122 176.870 -0.785 0.000 1.090 985 L CA 0.749 55.269 54.840 -0.534 0.000 0.802 985 L CB 0.016 41.614 42.059 -0.768 0.000 0.947 985 L HN 0.457 nan 8.230 nan 0.000 0.453 986 Y N -1.528 118.821 120.300 0.082 0.000 2.576 986 Y HA 0.354 4.902 4.550 -0.003 0.000 0.346 986 Y C 0.053 176.002 175.900 0.083 0.000 1.018 986 Y CA -1.985 56.173 58.100 0.097 0.000 1.050 986 Y CB 0.553 39.101 38.460 0.147 0.000 1.280 986 Y HN -0.169 nan 8.280 nan 0.000 0.474 987 N N 1.748 120.582 118.700 0.224 0.000 2.479 987 N HA 0.149 4.887 4.740 -0.003 0.000 0.257 987 N C -0.870 174.642 175.510 0.003 0.000 1.232 987 N CA 0.087 53.137 53.050 -0.001 0.000 0.920 987 N CB 0.496 38.928 38.487 -0.093 0.000 1.105 987 N HN 0.649 nan 8.380 nan 0.000 0.444 988 E N 1.045 121.118 120.200 -0.212 0.000 2.292 988 E HA 0.310 4.659 4.350 -0.003 0.000 0.272 988 E C -1.201 175.206 176.600 -0.320 0.000 0.881 988 E CA -0.527 55.845 56.400 -0.046 0.000 0.754 988 E CB 1.479 31.260 29.700 0.135 0.000 1.201 988 E HN 0.419 nan 8.360 nan 0.000 0.425 989 Y N 1.637 121.982 120.300 0.076 0.000 2.376 989 Y HA 0.498 5.046 4.550 -0.002 0.000 0.340 989 Y C -0.393 175.470 175.900 -0.061 0.000 0.965 989 Y CA -0.927 57.176 58.100 0.005 0.000 1.078 989 Y CB 1.133 39.639 38.460 0.076 0.000 1.193 989 Y HN 0.328 nan 8.280 nan 0.000 0.452 990 I N 3.894 124.406 120.570 -0.098 0.000 2.499 990 I HA 0.532 4.700 4.170 -0.003 0.000 0.288 990 I C -0.681 175.210 176.117 -0.377 0.000 1.048 990 I CA -0.959 60.102 61.300 -0.398 0.000 1.062 990 I CB 1.897 39.437 38.000 -0.767 0.000 1.238 990 I HN 0.368 nan 8.210 nan 0.000 0.426 991 V N 2.525 122.213 119.914 -0.376 0.000 2.667 991 V HA 0.512 4.631 4.120 -0.003 0.000 0.308 991 V C -0.673 175.109 176.094 -0.521 0.000 1.048 991 V CA -0.394 61.737 62.300 -0.283 0.000 0.928 991 V CB 1.488 33.242 31.823 -0.115 0.000 1.004 991 V HN 0.661 nan 8.190 nan 0.000 0.444 992 Y N 0.852 121.134 120.300 -0.030 0.000 2.681 992 Y HA 0.515 5.063 4.550 -0.003 0.000 0.267 992 Y C 0.431 176.314 175.900 -0.029 0.000 1.166 992 Y CA -0.450 57.635 58.100 -0.026 0.000 1.209 992 Y CB 0.579 39.036 38.460 -0.005 0.000 1.161 992 Y HN 0.774 nan 8.280 nan 0.000 0.534 993 D N -0.473 119.932 120.400 0.008 0.000 2.788 993 D HA 0.122 4.761 4.640 -0.003 0.000 0.247 993 D C 0.661 176.919 176.300 -0.071 0.000 1.236 993 D CA -0.180 53.813 54.000 -0.013 0.000 0.898 993 D CB 2.518 43.309 40.800 -0.014 0.000 1.401 993 D HN -0.042 nan 8.370 nan 0.000 0.549 994 V N 3.584 123.479 119.914 -0.031 0.000 2.546 994 V HA -0.225 3.893 4.120 -0.003 0.000 0.254 994 V C 2.123 178.206 176.094 -0.019 0.000 1.076 994 V CA 2.555 64.838 62.300 -0.028 0.000 1.087 994 V CB -0.330 31.486 31.823 -0.012 0.000 0.674 994 V HN 0.698 nan 8.190 nan 0.000 0.470 995 A N -1.787 121.026 122.820 -0.012 0.000 2.208 995 A HA -0.060 4.258 4.320 -0.003 0.000 0.209 995 A C 1.882 179.389 177.584 -0.128 0.000 1.161 995 A CA 0.501 52.573 52.037 0.059 0.000 0.782 995 A CB -0.249 18.897 19.000 0.244 0.000 0.816 995 A HN 0.627 nan 8.150 nan 0.000 0.477 996 Q N -0.537 119.007 119.800 -0.426 0.000 2.415 996 Q HA 0.170 4.508 4.340 -0.003 0.000 0.206 996 Q C -0.015 175.925 176.000 -0.100 0.000 0.946 996 Q CA 0.273 55.707 55.803 -0.615 0.000 0.951 996 Q CB 0.255 28.599 28.738 -0.657 0.000 1.026 996 Q HN 0.461 nan 8.270 nan 0.000 0.510 997 V N -0.766 119.139 119.914 -0.015 0.000 2.789 997 V HA 0.486 4.604 4.120 -0.003 0.000 0.311 997 V C -1.760 174.173 176.094 -0.268 0.000 1.073 997 V CA -0.884 61.328 62.300 -0.146 0.000 0.921 997 V CB 2.198 33.987 31.823 -0.057 0.000 1.009 997 V HN 0.185 nan 8.190 nan 0.000 0.426 998 N N 5.442 123.810 118.700 -0.554 0.000 2.504 998 N HA 0.451 5.190 4.740 -0.003 0.000 0.280 998 N C -1.062 174.251 175.510 -0.329 0.000 1.052 998 N CA -0.695 52.031 53.050 -0.539 0.000 0.887 998 N CB 1.425 39.299 38.487 -1.022 0.000 1.323 998 N HN 0.764 nan 8.380 nan 0.000 0.509 999 L N 3.205 124.319 121.223 -0.181 0.000 2.426 999 L HA 0.167 4.505 4.340 -0.003 0.000 0.271 999 L C 1.316 178.093 176.870 -0.155 0.000 1.169 999 L CA -0.076 54.701 54.840 -0.105 0.000 0.836 999 L CB 0.762 42.804 42.059 -0.028 0.000 1.112 999 L HN 0.536 nan 8.230 nan 0.000 0.465 1000 K N 1.886 122.188 120.400 -0.165 0.000 2.410 1000 K HA 0.242 4.561 4.320 -0.003 0.000 0.204 1000 K C -0.480 175.793 176.600 -0.546 0.000 1.268 1000 K CA 0.660 56.705 56.287 -0.403 0.000 0.896 1000 K CB 0.549 32.758 32.500 -0.485 0.000 1.401 1000 K HN 0.324 nan 8.250 nan 0.000 0.479 1001 Y N -0.075 120.263 120.300 0.064 0.000 2.576 1001 Y HA 0.568 5.117 4.550 -0.003 0.000 0.346 1001 Y C -0.613 175.394 175.900 0.179 0.000 1.018 1001 Y CA -0.986 57.184 58.100 0.116 0.000 1.050 1001 Y CB 2.120 40.631 38.460 0.085 0.000 1.280 1001 Y HN -0.176 nan 8.280 nan 0.000 0.474 1002 L N 3.109 124.575 121.223 0.404 0.000 2.406 1002 L HA 0.618 4.956 4.340 -0.003 0.000 0.272 1002 L C -1.976 175.131 176.870 0.396 0.000 0.980 1002 L CA -0.823 54.231 54.840 0.355 0.000 0.831 1002 L CB 1.028 43.248 42.059 0.268 0.000 1.253 1002 L HN 0.531 nan 8.230 nan 0.000 0.406 1003 L N 4.564 125.965 121.223 0.297 0.000 2.325 1003 L HA 0.482 4.821 4.340 -0.003 0.000 0.278 1003 L C -0.234 176.736 176.870 0.167 0.000 1.023 1003 L CA -0.177 54.795 54.840 0.220 0.000 0.811 1003 L CB 1.586 43.763 42.059 0.197 0.000 1.249 1003 L HN 0.451 nan 8.230 nan 0.000 0.431 1004 K N 3.090 123.582 120.400 0.153 0.000 2.281 1004 K HA 0.620 4.939 4.320 -0.003 0.000 0.272 1004 K C -1.268 175.373 176.600 0.069 0.000 1.048 1004 K CA -0.296 56.065 56.287 0.123 0.000 0.898 1004 K CB 0.491 33.104 32.500 0.189 0.000 1.128 1004 K HN 0.507 nan 8.250 nan 0.000 0.460 1005 L N 3.211 124.478 121.223 0.072 0.000 2.334 1005 L HA 0.485 4.823 4.340 -0.003 0.000 0.272 1005 L C -0.434 176.506 176.870 0.117 0.000 1.020 1005 L CA -1.090 53.775 54.840 0.042 0.000 0.812 1005 L CB 1.542 43.588 42.059 -0.021 0.000 1.264 1005 L HN 0.433 nan 8.230 nan 0.000 0.439 1006 K N 2.013 122.445 120.400 0.053 0.000 2.425 1006 K HA 0.398 4.717 4.320 -0.003 0.000 0.259 1006 K C -1.356 175.285 176.600 0.068 0.000 0.978 1006 K CA -0.204 56.147 56.287 0.107 0.000 0.883 1006 K CB 0.429 32.960 32.500 0.052 0.000 1.110 1006 K HN 0.135 nan 8.250 nan 0.000 0.436 1007 F N 3.243 123.119 119.950 -0.124 0.000 2.438 1007 F HA 0.233 4.758 4.527 -0.002 0.000 0.360 1007 F C 0.570 176.269 175.800 -0.169 0.000 1.118 1007 F CA -0.544 57.295 58.000 -0.268 0.000 1.164 1007 F CB 0.432 39.173 39.000 -0.432 0.000 1.131 1007 F HN 0.537 nan 8.300 nan 0.000 0.527 1008 N N 3.878 122.562 118.700 -0.027 0.000 2.437 1008 N HA 0.139 4.877 4.740 -0.003 0.000 0.243 1008 N C -1.314 174.204 175.510 0.012 0.000 1.041 1008 N CA -0.296 52.780 53.050 0.043 0.000 0.940 1008 N CB 0.119 38.627 38.487 0.035 0.000 1.133 1008 N HN 0.306 nan 8.380 nan 0.000 0.506 1009 Y N 2.419 122.807 120.300 0.147 0.000 2.359 1009 Y HA 0.163 4.711 4.550 -0.003 0.000 0.334 1009 Y C 0.755 176.717 175.900 0.103 0.000 1.058 1009 Y CA -0.239 57.955 58.100 0.157 0.000 1.244 1009 Y CB 0.793 39.327 38.460 0.124 0.000 1.187 1009 Y HN 0.238 nan 8.280 nan 0.000 0.510 1010 K N 3.535 124.062 120.400 0.212 0.000 2.412 1010 K HA 0.199 4.517 4.320 -0.003 0.000 0.284 1010 K C 0.055 176.735 176.600 0.133 0.000 1.046 1010 K CA -0.078 56.285 56.287 0.126 0.000 0.999 1010 K CB 0.095 32.642 32.500 0.077 0.000 0.941 1010 K HN 0.718 nan 8.250 nan 0.000 0.474 1011 T N 0.000 114.611 114.554 0.096 0.000 3.816 1011 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 1011 T CA 0.000 62.145 62.100 0.075 0.000 1.349 1011 T CB 0.000 68.912 68.868 0.073 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658