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 3pax_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 0.000 176.590 176.600 -0.017 0.000 0.988 662 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 662 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 663 S N 0.656 116.343 115.700 -0.021 0.000 2.533 663 S HA 0.114 4.582 4.470 -0.003 0.000 0.282 663 S C 0.667 175.243 174.600 -0.039 0.000 1.304 663 S CA 0.327 58.506 58.200 -0.034 0.000 1.063 663 S CB 0.358 63.535 63.200 -0.037 0.000 0.881 663 S HN 0.442 nan 8.310 nan 0.000 0.493 664 K N 2.897 123.265 120.400 -0.053 0.000 2.361 664 K HA 0.150 4.468 4.320 -0.003 0.000 0.196 664 K C 0.021 176.576 176.600 -0.075 0.000 1.039 664 K CA 0.010 56.266 56.287 -0.052 0.000 1.001 664 K CB -0.021 32.453 32.500 -0.044 0.000 0.795 664 K HN 0.382 nan 8.250 nan 0.000 0.495 665 L N 1.392 122.542 121.223 -0.121 0.000 2.473 665 L HA 0.077 4.416 4.340 -0.003 0.000 0.268 665 L C 0.592 177.420 176.870 -0.070 0.000 1.215 665 L CA -0.023 54.726 54.840 -0.153 0.000 0.823 665 L CB -0.028 41.880 42.059 -0.251 0.000 1.099 665 L HN 0.086 nan 8.230 nan 0.000 0.483 666 A N 2.469 125.266 122.820 -0.038 0.000 2.406 666 A HA 0.145 4.463 4.320 -0.003 0.000 0.243 666 A C 1.414 179.013 177.584 0.024 0.000 1.082 666 A CA -0.097 51.944 52.037 0.007 0.000 0.786 666 A CB -0.043 18.979 19.000 0.037 0.000 1.029 666 A HN 0.853 nan 8.150 nan 0.000 0.495 667 K N 0.864 121.283 120.400 0.032 0.000 2.020 667 K HA -0.134 4.185 4.320 -0.003 0.000 0.212 667 K C -0.918 175.730 176.600 0.081 0.000 1.050 667 K CA 2.148 58.460 56.287 0.042 0.000 0.929 667 K CB -1.026 31.495 32.500 0.034 0.000 0.714 667 K HN 0.536 nan 8.250 nan 0.000 0.443 668 P HA -0.180 nan 4.420 nan 0.000 0.216 668 P C 1.121 178.600 177.300 0.298 0.000 1.153 668 P CA 1.428 64.663 63.100 0.226 0.000 0.858 668 P CB 0.011 31.843 31.700 0.220 0.000 0.789 669 I N -1.288 119.428 120.570 0.243 0.000 2.353 669 I HA -0.233 3.936 4.170 -0.003 0.000 0.248 669 I C 2.498 178.630 176.117 0.025 0.000 1.119 669 I CA 1.340 62.698 61.300 0.095 0.000 1.417 669 I CB -0.610 37.425 38.000 0.058 0.000 1.078 669 I HN -0.006 nan 8.210 nan 0.000 0.421 670 Q N 0.662 120.479 119.800 0.029 0.000 2.050 670 Q HA -0.229 4.110 4.340 -0.003 0.000 0.202 670 Q C 1.789 177.815 176.000 0.043 0.000 0.980 670 Q CA 1.704 57.520 55.803 0.022 0.000 0.840 670 Q CB -0.099 28.648 28.738 0.015 0.000 0.898 670 Q HN 0.436 nan 8.270 nan 0.000 0.424 671 D N 0.477 120.911 120.400 0.056 0.000 2.178 671 D HA -0.146 4.492 4.640 -0.003 0.000 0.201 671 D C 1.761 178.087 176.300 0.044 0.000 0.980 671 D CA 0.643 54.678 54.000 0.057 0.000 0.842 671 D CB -0.108 40.736 40.800 0.073 0.000 0.948 671 D HN 0.111 nan 8.370 nan 0.000 0.472 672 L N 0.494 121.728 121.223 0.017 0.000 2.027 672 L HA -0.098 4.240 4.340 -0.003 0.000 0.206 672 L C 1.936 178.799 176.870 -0.012 0.000 1.074 672 L CA 1.297 56.096 54.840 -0.068 0.000 0.745 672 L CB -0.327 41.551 42.059 -0.302 0.000 0.898 672 L HN -0.070 nan 8.230 nan 0.000 0.433 673 I N -0.137 120.467 120.570 0.057 0.000 2.226 673 I HA -0.277 3.892 4.170 -0.003 0.000 0.245 673 I C 2.439 178.692 176.117 0.228 0.000 1.100 673 I CA 1.390 62.801 61.300 0.186 0.000 1.374 673 I CB -1.207 36.919 38.000 0.210 0.000 1.057 673 I HN 0.367 nan 8.210 nan 0.000 0.413 674 K N 0.319 120.800 120.400 0.136 0.000 2.057 674 K HA -0.197 4.121 4.320 -0.003 0.000 0.207 674 K C 2.160 178.831 176.600 0.119 0.000 1.049 674 K CA 1.491 57.852 56.287 0.123 0.000 0.931 674 K CB -0.212 32.331 32.500 0.072 0.000 0.714 674 K HN 0.287 nan 8.250 nan 0.000 0.440 675 M N 1.549 121.194 119.600 0.074 0.000 2.132 675 M HA -0.114 4.364 4.480 -0.003 0.000 0.263 675 M C 2.094 178.412 176.300 0.030 0.000 1.065 675 M CA 1.594 56.918 55.300 0.040 0.000 1.122 675 M CB -0.109 32.494 32.600 0.005 0.000 1.365 675 M HN 0.211 nan 8.290 nan 0.000 0.411 676 I N -2.715 117.860 120.570 0.008 0.000 2.928 676 I HA -0.081 4.087 4.170 -0.003 0.000 0.266 676 I C 0.604 176.617 176.117 -0.174 0.000 1.234 676 I CA 1.027 62.276 61.300 -0.084 0.000 1.483 676 I CB -0.480 37.432 38.000 -0.147 0.000 1.097 676 I HN 0.132 nan 8.210 nan 0.000 0.455 677 F N 1.712 121.693 119.950 0.052 0.000 2.641 677 F HA 0.283 4.809 4.527 -0.003 0.000 0.302 677 F C 0.462 176.297 175.800 0.057 0.000 1.098 677 F CA -0.757 57.277 58.000 0.056 0.000 1.318 677 F CB -0.190 38.834 39.000 0.041 0.000 1.035 677 F HN 0.061 nan 8.300 nan 0.000 0.551 678 D N 0.139 120.645 120.400 0.176 0.000 2.382 678 D HA 0.055 4.694 4.640 -0.003 0.000 0.259 678 D C 1.236 177.607 176.300 0.120 0.000 1.224 678 D CA 0.215 54.290 54.000 0.125 0.000 0.894 678 D CB 1.163 42.008 40.800 0.075 0.000 1.127 678 D HN -0.033 nan 8.370 nan 0.000 0.487 679 V N 3.955 123.949 119.914 0.133 0.000 2.427 679 V HA -0.180 3.939 4.120 -0.003 0.000 0.248 679 V C 2.197 178.333 176.094 0.071 0.000 1.051 679 V CA 1.680 64.064 62.300 0.139 0.000 1.048 679 V CB -0.618 31.311 31.823 0.176 0.000 0.666 679 V HN 0.726 nan 8.190 nan 0.000 0.456 680 E N 0.172 120.401 120.200 0.048 0.000 2.153 680 E HA -0.187 4.162 4.350 -0.003 0.000 0.194 680 E C 2.310 178.908 176.600 -0.004 0.000 0.988 680 E CA 1.415 57.824 56.400 0.014 0.000 0.811 680 E CB -0.012 29.694 29.700 0.010 0.000 0.746 680 E HN 0.602 nan 8.360 nan 0.000 0.466 681 S N 0.322 116.026 115.700 0.007 0.000 2.383 681 S HA -0.119 4.350 4.470 -0.003 0.000 0.227 681 S C 1.909 176.500 174.600 -0.016 0.000 1.026 681 S CA 1.137 59.331 58.200 -0.010 0.000 0.981 681 S CB -0.114 63.089 63.200 0.004 0.000 0.818 681 S HN 0.317 nan 8.310 nan 0.000 0.472 682 M N 1.259 120.864 119.600 0.008 0.000 2.080 682 M HA -0.152 4.326 4.480 -0.003 0.000 0.260 682 M C 2.094 178.371 176.300 -0.039 0.000 1.068 682 M CA 1.476 56.776 55.300 -0.001 0.000 1.109 682 M CB -0.571 32.040 32.600 0.019 0.000 1.342 682 M HN 0.193 nan 8.290 nan 0.000 0.405 683 K N 0.385 120.756 120.400 -0.049 0.000 2.057 683 K HA -0.153 4.165 4.320 -0.003 0.000 0.206 683 K C 2.093 178.641 176.600 -0.087 0.000 1.050 683 K CA 1.136 57.380 56.287 -0.071 0.000 0.935 683 K CB -0.296 32.168 32.500 -0.060 0.000 0.715 683 K HN 0.281 nan 8.250 nan 0.000 0.439 684 K N 1.227 121.576 120.400 -0.086 0.000 2.032 684 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 684 K C 2.184 178.673 176.600 -0.185 0.000 1.048 684 K CA 1.445 57.661 56.287 -0.118 0.000 0.927 684 K CB -0.165 32.273 32.500 -0.102 0.000 0.712 684 K HN 0.126 nan 8.250 nan 0.000 0.441 685 A N 1.360 124.069 122.820 -0.185 0.000 1.892 685 A HA -0.216 4.103 4.320 -0.003 0.000 0.218 685 A C 2.189 179.551 177.584 -0.370 0.000 1.188 685 A CA 2.135 53.980 52.037 -0.319 0.000 0.631 685 A CB -0.562 18.367 19.000 -0.117 0.000 0.822 685 A HN 0.405 nan 8.150 nan 0.000 0.447 686 M N -0.880 118.667 119.600 -0.088 0.000 2.159 686 M HA -0.115 4.363 4.480 -0.003 0.000 0.263 686 M C 2.045 178.299 176.300 -0.077 0.000 1.063 686 M CA 1.181 56.495 55.300 0.024 0.000 1.110 686 M CB -0.361 32.229 32.600 -0.016 0.000 1.374 686 M HN 0.252 nan 8.290 nan 0.000 0.411 687 V N 0.360 120.191 119.914 -0.137 0.000 2.427 687 V HA -0.222 3.897 4.120 -0.003 0.000 0.248 687 V C 1.963 177.959 176.094 -0.163 0.000 1.051 687 V CA 1.759 63.977 62.300 -0.138 0.000 1.048 687 V CB -0.616 31.134 31.823 -0.122 0.000 0.666 687 V HN 0.477 nan 8.190 nan 0.000 0.456 688 E N -0.505 119.535 120.200 -0.267 0.000 2.150 688 E HA -0.144 4.205 4.350 -0.003 0.000 0.193 688 E C 1.752 178.193 176.600 -0.266 0.000 0.985 688 E CA 1.049 57.257 56.400 -0.320 0.000 0.814 688 E CB -0.089 29.320 29.700 -0.485 0.000 0.752 688 E HN 0.594 nan 8.360 nan 0.000 0.466 689 F N 0.901 120.795 119.950 -0.094 0.000 2.811 689 F HA 0.078 4.603 4.527 -0.003 0.000 0.301 689 F C 0.419 176.167 175.800 -0.087 0.000 1.151 689 F CA 0.461 58.417 58.000 -0.073 0.000 1.412 689 F CB -0.194 38.746 39.000 -0.099 0.000 1.113 689 F HN -0.078 nan 8.300 nan 0.000 0.579 690 E N -1.017 119.184 120.200 0.002 0.000 3.070 690 E HA -0.249 4.099 4.350 -0.003 0.000 0.285 690 E C -0.014 176.377 176.600 -0.349 0.000 0.972 690 E CA 0.060 56.388 56.400 -0.120 0.000 0.915 690 E CB -2.139 27.556 29.700 -0.009 0.000 1.466 690 E HN 0.260 nan 8.360 nan 0.000 0.432 691 I N 1.376 121.753 120.570 -0.322 0.000 2.779 691 I HA 0.010 4.179 4.170 -0.003 0.000 0.285 691 I C 0.888 176.842 176.117 -0.271 0.000 1.134 691 I CA 0.267 61.319 61.300 -0.414 0.000 1.398 691 I CB 0.362 38.200 38.000 -0.270 0.000 1.404 691 I HN -0.050 nan 8.210 nan 0.000 0.587 692 D N 5.319 125.576 120.400 -0.238 0.000 2.411 692 D HA 0.150 4.788 4.640 -0.003 0.000 0.225 692 D C 0.845 177.071 176.300 -0.123 0.000 1.156 692 D CA 0.092 53.998 54.000 -0.156 0.000 0.874 692 D CB 0.645 41.372 40.800 -0.121 0.000 1.034 692 D HN 0.424 nan 8.370 nan 0.000 0.502 693 L N 2.599 123.756 121.223 -0.110 0.000 2.362 693 L HA -0.145 4.193 4.340 -0.003 0.000 0.219 693 L C 2.109 178.934 176.870 -0.075 0.000 1.134 693 L CA 0.605 55.388 54.840 -0.095 0.000 0.807 693 L CB 0.028 42.034 42.059 -0.089 0.000 0.927 693 L HN 0.379 nan 8.230 nan 0.000 0.447 694 Q N -0.024 119.737 119.800 -0.066 0.000 2.062 694 Q HA -0.105 4.234 4.340 -0.003 0.000 0.196 694 Q C 2.134 178.107 176.000 -0.046 0.000 0.967 694 Q CA 1.166 56.940 55.803 -0.049 0.000 0.832 694 Q CB -0.079 28.634 28.738 -0.042 0.000 0.899 694 Q HN 0.324 nan 8.270 nan 0.000 0.442 695 K N -0.596 119.773 120.400 -0.051 0.000 2.243 695 K HA 0.123 4.442 4.320 -0.003 0.000 0.201 695 K C 0.723 177.291 176.600 -0.054 0.000 1.051 695 K CA 0.324 56.584 56.287 -0.044 0.000 0.970 695 K CB 0.390 32.867 32.500 -0.038 0.000 0.755 695 K HN 0.147 nan 8.250 nan 0.000 0.465 696 M N 2.344 121.901 119.600 -0.073 0.000 2.066 696 M HA 0.240 4.718 4.480 -0.003 0.000 0.264 696 M C -2.642 173.599 176.300 -0.098 0.000 0.886 696 M CA -2.162 53.086 55.300 -0.087 0.000 0.810 696 M CB 1.548 34.083 32.600 -0.108 0.000 1.451 696 M HN -0.194 nan 8.290 nan 0.000 0.373 697 P HA 0.192 nan 4.420 nan 0.000 0.276 697 P C 0.968 178.170 177.300 -0.164 0.000 1.252 697 P CA -0.479 62.557 63.100 -0.106 0.000 0.802 697 P CB 1.449 33.109 31.700 -0.068 0.000 1.035 698 L N 0.861 121.925 121.223 -0.265 0.000 2.081 698 L HA -0.181 4.158 4.340 -0.003 0.000 0.212 698 L C 2.583 179.172 176.870 -0.468 0.000 1.080 698 L CA 2.304 56.835 54.840 -0.515 0.000 0.754 698 L CB -1.257 40.240 42.059 -0.937 0.000 0.893 698 L HN 0.587 nan 8.230 nan 0.000 0.433 699 G N -1.055 107.621 108.800 -0.207 0.000 2.679 699 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.212 699 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.212 699 G C 1.620 176.539 174.900 0.032 0.000 1.137 699 G CA 0.270 45.413 45.100 0.072 0.000 0.787 699 G HN 0.299 nan 8.290 nan 0.000 0.534 700 K N -0.246 120.134 120.400 -0.033 0.000 2.314 700 K HA 0.225 4.543 4.320 -0.003 0.000 0.198 700 K C 0.669 177.250 176.600 -0.031 0.000 1.045 700 K CA -0.352 55.919 56.287 -0.026 0.000 0.988 700 K CB -0.103 32.371 32.500 -0.043 0.000 0.783 700 K HN 0.190 nan 8.250 nan 0.000 0.484 701 L N 2.823 124.016 121.223 -0.050 0.000 2.584 701 L HA -0.028 4.310 4.340 -0.003 0.000 0.272 701 L C 0.076 176.942 176.870 -0.007 0.000 1.195 701 L CA -0.064 54.748 54.840 -0.046 0.000 0.920 701 L CB 0.540 42.562 42.059 -0.063 0.000 1.173 701 L HN 0.221 nan 8.230 nan 0.000 0.489 702 S N 2.005 117.698 115.700 -0.013 0.000 2.570 702 S HA 0.406 4.875 4.470 -0.003 0.000 0.286 702 S C 0.389 174.992 174.600 0.004 0.000 1.099 702 S CA -1.060 57.144 58.200 0.006 0.000 0.913 702 S CB 2.225 65.430 63.200 0.008 0.000 1.085 702 S HN 0.563 nan 8.310 nan 0.000 0.480 703 K N 0.795 121.207 120.400 0.020 0.000 2.026 703 K HA -0.093 4.226 4.320 -0.003 0.000 0.208 703 K C 2.106 178.726 176.600 0.033 0.000 1.048 703 K CA 1.563 57.868 56.287 0.030 0.000 0.929 703 K CB -0.234 32.288 32.500 0.038 0.000 0.713 703 K HN 0.559 nan 8.250 nan 0.000 0.439 704 R N 0.887 121.403 120.500 0.025 0.000 2.091 704 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 704 R C 2.401 178.712 176.300 0.017 0.000 1.136 704 R CA 1.598 57.714 56.100 0.025 0.000 0.959 704 R CB -0.380 29.931 30.300 0.018 0.000 0.856 704 R HN 0.326 nan 8.270 nan 0.000 0.437 705 Q N 0.817 120.616 119.800 -0.003 0.000 2.061 705 Q HA -0.184 4.155 4.340 -0.003 0.000 0.204 705 Q C 2.004 177.978 176.000 -0.044 0.000 0.984 705 Q CA 1.749 57.535 55.803 -0.028 0.000 0.846 705 Q CB -0.070 28.641 28.738 -0.045 0.000 0.902 705 Q HN 0.411 nan 8.270 nan 0.000 0.421 706 I N 0.619 121.164 120.570 -0.042 0.000 2.315 706 I HA -0.292 3.876 4.170 -0.003 0.000 0.248 706 I C 2.546 178.664 176.117 0.002 0.000 1.117 706 I CA 1.173 62.422 61.300 -0.084 0.000 1.404 706 I CB -0.241 37.716 38.000 -0.072 0.000 1.071 706 I HN 0.294 nan 8.210 nan 0.000 0.419 707 Q N 0.307 120.175 119.800 0.112 0.000 2.050 707 Q HA -0.178 4.161 4.340 -0.003 0.000 0.202 707 Q C 2.464 178.560 176.000 0.160 0.000 0.980 707 Q CA 2.032 57.958 55.803 0.205 0.000 0.840 707 Q CB -0.186 28.628 28.738 0.126 0.000 0.898 707 Q HN 0.423 nan 8.270 nan 0.000 0.424 708 S N 0.904 116.653 115.700 0.081 0.000 2.374 708 S HA -0.229 4.240 4.470 -0.003 0.000 0.227 708 S C 2.076 176.726 174.600 0.082 0.000 1.037 708 S CA 1.137 59.376 58.200 0.066 0.000 1.024 708 S CB -0.395 62.822 63.200 0.029 0.000 0.861 708 S HN 0.517 nan 8.310 nan 0.000 0.456 709 A N 0.481 123.328 122.820 0.044 0.000 1.902 709 A HA -0.103 4.216 4.320 -0.003 0.000 0.217 709 A C 1.913 179.592 177.584 0.158 0.000 1.181 709 A CA 1.416 53.505 52.037 0.088 0.000 0.623 709 A CB -0.912 18.054 19.000 -0.056 0.000 0.818 709 A HN 0.508 nan 8.150 nan 0.000 0.443 710 Y N 0.811 121.165 120.300 0.091 0.000 2.181 710 Y HA -0.172 4.376 4.550 -0.003 0.000 0.288 710 Y C 3.063 178.982 175.900 0.032 0.000 1.146 710 Y CA 1.446 59.578 58.100 0.053 0.000 1.164 710 Y CB -0.629 37.857 38.460 0.043 0.000 0.982 710 Y HN 0.293 nan 8.280 nan 0.000 0.515 711 S N 0.054 115.878 115.700 0.206 0.000 2.370 711 S HA -0.187 4.282 4.470 -0.003 0.000 0.226 711 S C 2.107 176.754 174.600 0.078 0.000 1.033 711 S CA 1.540 59.807 58.200 0.113 0.000 1.011 711 S CB -0.560 62.692 63.200 0.087 0.000 0.852 711 S HN 0.370 nan 8.310 nan 0.000 0.457 712 I N 1.244 121.870 120.570 0.093 0.000 2.226 712 I HA -0.164 4.004 4.170 -0.003 0.000 0.245 712 I C 2.066 178.178 176.117 -0.008 0.000 1.100 712 I CA 1.070 62.410 61.300 0.067 0.000 1.374 712 I CB -0.343 37.745 38.000 0.145 0.000 1.057 712 I HN 0.229 nan 8.210 nan 0.000 0.413 713 L N 0.451 121.655 121.223 -0.031 0.000 2.083 713 L HA -0.228 4.110 4.340 -0.003 0.000 0.209 713 L C 2.358 179.184 176.870 -0.074 0.000 1.083 713 L CA 1.237 55.987 54.840 -0.149 0.000 0.752 713 L CB -0.680 41.282 42.059 -0.162 0.000 0.899 713 L HN 0.354 nan 8.230 nan 0.000 0.433 714 N N 0.420 119.118 118.700 -0.002 0.000 2.106 714 N HA -0.203 4.536 4.740 -0.003 0.000 0.188 714 N C 1.732 177.232 175.510 -0.017 0.000 1.029 714 N CA 1.549 54.598 53.050 -0.001 0.000 0.848 714 N CB 0.047 38.551 38.487 0.028 0.000 1.007 714 N HN 0.286 nan 8.380 nan 0.000 0.423 715 E N -0.402 119.793 120.200 -0.009 0.000 2.077 715 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 715 E C 1.896 178.478 176.600 -0.029 0.000 0.989 715 E CA 0.977 57.369 56.400 -0.012 0.000 0.800 715 E CB -0.212 29.488 29.700 -0.001 0.000 0.746 715 E HN 0.149 nan 8.360 nan 0.000 0.452 716 V N 1.631 121.514 119.914 -0.051 0.000 2.407 716 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 716 V C 2.475 178.530 176.094 -0.065 0.000 1.055 716 V CA 1.863 64.123 62.300 -0.066 0.000 1.049 716 V CB -0.138 31.619 31.823 -0.110 0.000 0.662 716 V HN 0.312 nan 8.190 nan 0.000 0.455 717 Q N -0.741 119.014 119.800 -0.075 0.000 2.084 717 Q HA -0.253 4.085 4.340 -0.003 0.000 0.202 717 Q C 2.241 178.212 176.000 -0.048 0.000 0.978 717 Q CA 1.948 57.708 55.803 -0.071 0.000 0.844 717 Q CB -0.380 28.309 28.738 -0.082 0.000 0.898 717 Q HN 0.606 nan 8.270 nan 0.000 0.426 718 Q N -0.153 119.625 119.800 -0.036 0.000 2.084 718 Q HA -0.047 4.292 4.340 -0.003 0.000 0.202 718 Q C 1.941 177.930 176.000 -0.019 0.000 0.978 718 Q CA 1.636 57.425 55.803 -0.023 0.000 0.844 718 Q CB -0.387 28.342 28.738 -0.015 0.000 0.898 718 Q HN 0.485 nan 8.270 nan 0.000 0.426 719 A N -0.231 122.577 122.820 -0.020 0.000 1.969 719 A HA -0.090 4.228 4.320 -0.003 0.000 0.218 719 A C 2.348 179.923 177.584 -0.016 0.000 1.169 719 A CA 1.291 53.319 52.037 -0.016 0.000 0.635 719 A CB -0.375 18.616 19.000 -0.015 0.000 0.810 719 A HN 0.217 nan 8.150 nan 0.000 0.445 720 V N -0.380 119.521 119.914 -0.023 0.000 2.379 720 V HA -0.163 3.955 4.120 -0.003 0.000 0.245 720 V C 2.761 178.845 176.094 -0.016 0.000 1.044 720 V CA 2.161 64.449 62.300 -0.020 0.000 1.036 720 V CB -0.657 31.150 31.823 -0.027 0.000 0.664 720 V HN 0.553 nan 8.190 nan 0.000 0.453 721 S N 0.399 116.089 115.700 -0.017 0.000 2.348 721 S HA -0.219 4.249 4.470 -0.003 0.000 0.221 721 S C 1.494 176.091 174.600 -0.005 0.000 1.033 721 S CA 1.875 60.069 58.200 -0.011 0.000 1.010 721 S CB -0.402 62.791 63.200 -0.012 0.000 0.891 721 S HN 0.648 nan 8.310 nan 0.000 0.442 722 D N 0.420 120.817 120.400 -0.005 0.000 2.336 722 D HA 0.325 4.963 4.640 -0.003 0.000 0.229 722 D C 0.914 177.213 176.300 -0.002 0.000 1.061 722 D CA 0.494 54.493 54.000 -0.002 0.000 0.875 722 D CB -0.129 40.670 40.800 -0.002 0.000 0.904 722 D HN 0.426 nan 8.370 nan 0.000 0.525 723 G N 0.451 109.248 108.800 -0.004 0.000 2.324 723 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.292 723 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.292 723 G C 0.640 175.538 174.900 -0.004 0.000 1.079 723 G CA -0.217 44.881 45.100 -0.004 0.000 1.026 723 G HN 0.505 nan 8.290 nan 0.000 0.506 724 G N -0.330 108.467 108.800 -0.005 0.000 2.651 724 G HA2 0.547 4.505 3.960 -0.003 0.000 0.260 724 G HA3 0.547 4.505 3.960 -0.003 0.000 0.260 724 G C 0.712 175.610 174.900 -0.003 0.000 1.216 724 G CA 0.447 45.545 45.100 -0.004 0.000 0.913 724 G HN 0.900 nan 8.290 nan 0.000 0.535 725 S N -0.769 114.930 115.700 -0.002 0.000 2.563 725 S HA 0.014 4.482 4.470 -0.003 0.000 0.284 725 S C 1.396 175.995 174.600 -0.002 0.000 1.331 725 S CA 0.004 58.204 58.200 -0.001 0.000 1.047 725 S CB 0.911 64.111 63.200 0.001 0.000 0.859 725 S HN 0.666 nan 8.310 nan 0.000 0.514 726 E N 1.496 121.695 120.200 -0.002 0.000 2.204 726 E HA -0.109 4.240 4.350 -0.003 0.000 0.194 726 E C 2.166 178.766 176.600 0.001 0.000 0.989 726 E CA 1.157 57.556 56.400 -0.002 0.000 0.824 726 E CB -0.039 29.659 29.700 -0.004 0.000 0.756 726 E HN 0.693 nan 8.360 nan 0.000 0.477 727 S N 0.178 115.880 115.700 0.003 0.000 2.402 727 S HA -0.256 4.212 4.470 -0.003 0.000 0.229 727 S C 2.094 176.700 174.600 0.009 0.000 1.021 727 S CA 1.243 59.447 58.200 0.007 0.000 0.974 727 S CB -0.117 63.086 63.200 0.006 0.000 0.800 727 S HN 0.162 nan 8.310 nan 0.000 0.484 728 Q N 1.517 121.321 119.800 0.006 0.000 2.016 728 Q HA 0.082 4.420 4.340 -0.003 0.000 0.200 728 Q C 1.941 177.944 176.000 0.005 0.000 0.978 728 Q CA 1.931 57.738 55.803 0.006 0.000 0.833 728 Q CB -0.682 28.057 28.738 0.002 0.000 0.895 728 Q HN 0.701 nan 8.270 nan 0.000 0.427 729 I N 0.147 120.717 120.570 0.001 0.000 2.286 729 I HA -0.222 3.946 4.170 -0.003 0.000 0.248 729 I C 2.026 178.148 176.117 0.009 0.000 1.115 729 I CA 0.625 61.923 61.300 -0.003 0.000 1.392 729 I CB -0.276 37.719 38.000 -0.008 0.000 1.065 729 I HN 0.299 nan 8.210 nan 0.000 0.418 730 L N 0.862 122.095 121.223 0.017 0.000 2.109 730 L HA -0.192 4.147 4.340 -0.003 0.000 0.207 730 L C 1.952 178.849 176.870 0.045 0.000 1.086 730 L CA 2.017 56.877 54.840 0.033 0.000 0.760 730 L CB -0.669 41.405 42.059 0.025 0.000 0.910 730 L HN 0.206 nan 8.230 nan 0.000 0.437 731 D N -0.934 119.486 120.400 0.033 0.000 2.144 731 D HA -0.189 4.450 4.640 -0.003 0.000 0.200 731 D C 2.169 178.496 176.300 0.044 0.000 0.978 731 D CA 1.365 55.388 54.000 0.039 0.000 0.833 731 D CB -0.089 40.728 40.800 0.028 0.000 0.961 731 D HN 0.415 nan 8.370 nan 0.000 0.470 732 L N -0.051 121.189 121.223 0.029 0.000 2.046 732 L HA -0.133 4.206 4.340 -0.003 0.000 0.208 732 L C 2.581 179.470 176.870 0.032 0.000 1.077 732 L CA 1.059 55.913 54.840 0.023 0.000 0.747 732 L CB -0.378 41.677 42.059 -0.007 0.000 0.896 732 L HN 0.034 nan 8.230 nan 0.000 0.432 733 S N -0.046 115.671 115.700 0.028 0.000 2.356 733 S HA -0.155 4.314 4.470 -0.003 0.000 0.223 733 S C 1.718 176.407 174.600 0.148 0.000 1.032 733 S CA 1.378 59.597 58.200 0.033 0.000 1.005 733 S CB -0.381 62.887 63.200 0.114 0.000 0.867 733 S HN 0.445 nan 8.310 nan 0.000 0.449 734 N N 1.362 120.165 118.700 0.172 0.000 2.120 734 N HA -0.039 4.699 4.740 -0.003 0.000 0.188 734 N C 1.725 177.327 175.510 0.153 0.000 1.024 734 N CA 0.968 54.134 53.050 0.194 0.000 0.852 734 N CB -0.288 38.273 38.487 0.123 0.000 1.003 734 N HN 0.398 nan 8.380 nan 0.000 0.424 735 R N -0.496 120.068 120.500 0.106 0.000 2.092 735 R HA -0.046 4.293 4.340 -0.003 0.000 0.231 735 R C 1.987 178.330 176.300 0.071 0.000 1.119 735 R CA 0.695 56.843 56.100 0.079 0.000 0.970 735 R CB -0.452 29.886 30.300 0.064 0.000 0.864 735 R HN 0.214 nan 8.270 nan 0.000 0.440 736 F N 0.482 120.381 119.950 -0.084 0.000 2.102 736 F HA -0.216 4.310 4.527 -0.003 0.000 0.298 736 F C 1.625 177.357 175.800 -0.113 0.000 1.105 736 F CA 1.418 59.315 58.000 -0.171 0.000 1.239 736 F CB -0.240 38.554 39.000 -0.342 0.000 0.991 736 F HN -0.082 nan 8.300 nan 0.000 0.474 737 Y N -0.068 120.273 120.300 0.069 0.000 2.509 737 Y HA -0.090 4.458 4.550 -0.003 0.000 0.293 737 Y C 2.569 178.464 175.900 -0.008 0.000 1.133 737 Y CA 1.385 59.499 58.100 0.023 0.000 1.283 737 Y CB -1.301 37.239 38.460 0.133 0.000 1.001 737 Y HN 0.028 nan 8.280 nan 0.000 0.555 738 T N -0.456 114.170 114.554 0.121 0.000 3.009 738 T HA -0.053 4.296 4.350 -0.003 0.000 0.258 738 T C 1.882 176.574 174.700 -0.014 0.000 1.063 738 T CA 0.547 62.683 62.100 0.060 0.000 1.139 738 T CB -0.282 68.620 68.868 0.058 0.000 0.890 738 T HN 0.130 nan 8.240 nan 0.000 0.471 739 L N 0.859 122.034 121.223 -0.082 0.000 2.072 739 L HA 0.241 4.580 4.340 -0.003 0.000 0.205 739 L C 0.237 176.998 176.870 -0.181 0.000 1.079 739 L CA 1.541 56.301 54.840 -0.134 0.000 0.752 739 L CB 0.035 41.988 42.059 -0.176 0.000 0.906 739 L HN 0.129 nan 8.230 nan 0.000 0.436 740 I N 1.026 121.434 120.570 -0.269 0.000 2.464 740 I HA 0.314 4.482 4.170 -0.003 0.000 0.277 740 I C -2.377 173.755 176.117 0.025 0.000 1.040 740 I CA -2.044 59.130 61.300 -0.211 0.000 1.153 740 I CB 0.590 38.365 38.000 -0.374 0.000 1.274 740 I HN -0.020 nan 8.210 nan 0.000 0.469 741 P HA 0.122 nan 4.420 nan 0.000 0.267 741 P C -0.701 176.608 177.300 0.015 0.000 1.205 741 P CA 0.566 63.703 63.100 0.061 0.000 0.765 741 P CB 0.337 32.027 31.700 -0.017 0.000 0.828 742 H N 0.837 119.841 119.070 -0.110 0.000 2.670 742 H HA 0.500 5.055 4.556 -0.002 0.000 0.361 742 H C -0.570 174.484 175.328 -0.457 0.000 1.169 742 H CA -0.283 55.562 56.048 -0.339 0.000 1.198 742 H CB 1.151 30.595 29.762 -0.529 0.000 1.700 742 H HN 0.243 nan 8.280 nan 0.000 0.542 743 D N 1.886 122.008 120.400 -0.463 0.000 2.440 743 D HA 0.127 4.765 4.640 -0.003 0.000 0.252 743 D C -0.789 175.284 176.300 -0.378 0.000 1.180 743 D CA -0.412 53.401 54.000 -0.312 0.000 0.894 743 D CB 0.139 40.831 40.800 -0.179 0.000 1.111 743 D HN 0.335 nan 8.370 nan 0.000 0.544 744 F N 2.165 122.124 119.950 0.015 0.000 2.641 744 F HA 0.355 4.881 4.527 -0.001 0.000 0.302 744 F C 1.923 177.717 175.800 -0.010 0.000 1.098 744 F CA 0.194 58.198 58.000 0.006 0.000 1.318 744 F CB 0.186 39.168 39.000 -0.030 0.000 1.035 744 F HN 0.591 nan 8.300 nan 0.000 0.551 745 G N 1.043 109.901 108.800 0.098 0.000 2.583 745 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.292 745 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.292 745 G C 0.807 175.744 174.900 0.061 0.000 1.203 745 G CA 0.504 45.639 45.100 0.058 0.000 0.987 745 G HN 0.116 nan 8.290 nan 0.000 0.554 746 M N 2.335 121.961 119.600 0.043 0.000 2.563 746 M HA 0.266 4.745 4.480 -0.003 0.000 0.231 746 M C 1.105 177.417 176.300 0.021 0.000 1.136 746 M CA 0.912 56.228 55.300 0.026 0.000 1.026 746 M CB -0.311 32.296 32.600 0.012 0.000 1.597 746 M HN 0.571 nan 8.290 nan 0.000 0.495 747 K N -0.767 119.657 120.400 0.040 0.000 2.123 747 K HA 0.449 4.767 4.320 -0.003 0.000 0.248 747 K C -0.466 176.111 176.600 -0.039 0.000 0.969 747 K CA -0.939 55.346 56.287 -0.003 0.000 0.882 747 K CB 1.158 33.651 32.500 -0.012 0.000 1.080 747 K HN -0.260 nan 8.250 nan 0.000 0.441 748 K N 2.187 122.523 120.400 -0.106 0.000 2.326 748 K HA 0.184 4.503 4.320 -0.003 0.000 0.275 748 K C -2.194 174.190 176.600 -0.361 0.000 1.018 748 K CA -1.867 54.323 56.287 -0.162 0.000 0.962 748 K CB 0.422 32.840 32.500 -0.138 0.000 0.953 748 K HN 0.642 nan 8.250 nan 0.000 0.475 749 P HA 0.114 nan 4.420 nan 0.000 0.271 749 P C -2.349 174.536 177.300 -0.692 0.000 1.233 749 P CA -1.038 61.464 63.100 -0.996 0.000 0.764 749 P CB -0.120 31.197 31.700 -0.640 0.000 0.825 750 P HA 0.190 nan 4.420 nan 0.000 0.275 750 P C 0.026 177.206 177.300 -0.199 0.000 1.227 750 P CA -0.104 62.696 63.100 -0.499 0.000 0.781 750 P CB 0.971 32.222 31.700 -0.748 0.000 0.906 751 L N 2.545 123.700 121.223 -0.114 0.000 2.436 751 L HA 0.192 4.531 4.340 -0.003 0.000 0.265 751 L C 1.279 178.186 176.870 0.062 0.000 1.168 751 L CA -0.677 54.184 54.840 0.034 0.000 0.815 751 L CB 0.119 42.177 42.059 -0.001 0.000 1.109 751 L HN 0.260 nan 8.230 nan 0.000 0.462 752 L N 2.682 123.958 121.223 0.088 0.000 2.533 752 L HA 0.045 4.384 4.340 -0.003 0.000 0.239 752 L C 0.836 177.713 176.870 0.011 0.000 1.376 752 L CA 0.082 54.959 54.840 0.061 0.000 1.240 752 L CB -0.501 41.471 42.059 -0.145 0.000 1.487 752 L HN 0.781 nan 8.230 nan 0.000 0.419 753 S N -2.112 113.603 115.700 0.025 0.000 2.666 753 S HA 0.071 4.540 4.470 -0.003 0.000 0.239 753 S C 0.493 175.093 174.600 0.001 0.000 1.031 753 S CA -0.585 57.614 58.200 -0.003 0.000 1.015 753 S CB 0.169 63.361 63.200 -0.014 0.000 0.981 753 S HN 0.536 nan 8.310 nan 0.000 0.547 754 N N 1.686 120.403 118.700 0.028 0.000 2.417 754 N HA 0.333 5.072 4.740 -0.003 0.000 0.274 754 N C 0.644 176.175 175.510 0.036 0.000 0.987 754 N CA -0.403 52.666 53.050 0.031 0.000 0.912 754 N CB 1.361 39.873 38.487 0.041 0.000 1.177 754 N HN 0.175 nan 8.380 nan 0.000 0.490 755 L N 2.628 123.853 121.223 0.004 0.000 2.187 755 L HA -0.142 4.196 4.340 -0.003 0.000 0.213 755 L C 1.966 178.823 176.870 -0.020 0.000 1.100 755 L CA 1.222 56.049 54.840 -0.022 0.000 0.765 755 L CB -0.104 41.940 42.059 -0.026 0.000 0.904 755 L HN 0.633 nan 8.230 nan 0.000 0.437 756 E N -0.832 119.378 120.200 0.017 0.000 2.107 756 E HA -0.231 4.117 4.350 -0.003 0.000 0.191 756 E C 2.015 178.642 176.600 0.044 0.000 0.982 756 E CA 1.048 57.462 56.400 0.024 0.000 0.809 756 E CB -0.129 29.599 29.700 0.048 0.000 0.756 756 E HN 0.411 nan 8.360 nan 0.000 0.459 757 Y N 1.482 121.755 120.300 -0.046 0.000 2.242 757 Y HA -0.141 4.408 4.550 -0.002 0.000 0.291 757 Y C 1.908 177.755 175.900 -0.088 0.000 1.137 757 Y CA 1.028 59.103 58.100 -0.042 0.000 1.181 757 Y CB -0.087 38.350 38.460 -0.037 0.000 0.989 757 Y HN -0.053 nan 8.280 nan 0.000 0.527 758 I N -0.419 120.045 120.570 -0.176 0.000 2.226 758 I HA -0.311 3.858 4.170 -0.003 0.000 0.245 758 I C 2.145 178.094 176.117 -0.281 0.000 1.100 758 I CA 1.320 62.447 61.300 -0.289 0.000 1.374 758 I CB -0.374 37.510 38.000 -0.193 0.000 1.057 758 I HN 0.165 nan 8.210 nan 0.000 0.413 759 Q N 0.711 120.390 119.800 -0.202 0.000 2.124 759 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 759 Q C 2.340 178.220 176.000 -0.200 0.000 0.977 759 Q CA 1.962 57.643 55.803 -0.204 0.000 0.850 759 Q CB -0.445 28.203 28.738 -0.150 0.000 0.901 759 Q HN 0.543 nan 8.270 nan 0.000 0.429 760 A N 0.529 123.239 122.820 -0.182 0.000 1.902 760 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 760 A C 1.817 179.277 177.584 -0.208 0.000 1.181 760 A CA 1.445 53.395 52.037 -0.145 0.000 0.623 760 A CB -0.295 18.643 19.000 -0.104 0.000 0.818 760 A HN 0.099 nan 8.150 nan 0.000 0.443 761 K N -0.213 119.981 120.400 -0.343 0.000 2.217 761 K HA 0.001 4.320 4.320 -0.003 0.000 0.202 761 K C 1.911 178.369 176.600 -0.237 0.000 1.051 761 K CA 1.107 57.207 56.287 -0.311 0.000 0.952 761 K CB -0.656 31.529 32.500 -0.525 0.000 0.736 761 K HN 0.382 nan 8.250 nan 0.000 0.453 762 V N 1.138 120.918 119.914 -0.223 0.000 2.427 762 V HA -0.218 3.901 4.120 -0.003 0.000 0.248 762 V C 2.405 178.443 176.094 -0.093 0.000 1.051 762 V CA 1.519 63.751 62.300 -0.114 0.000 1.048 762 V CB -0.410 31.321 31.823 -0.153 0.000 0.666 762 V HN 0.253 nan 8.190 nan 0.000 0.456 763 Q N -0.595 119.113 119.800 -0.154 0.000 2.084 763 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 763 Q C 2.254 178.124 176.000 -0.216 0.000 0.978 763 Q CA 2.184 57.922 55.803 -0.108 0.000 0.844 763 Q CB -0.354 28.349 28.738 -0.058 0.000 0.898 763 Q HN 0.650 nan 8.270 nan 0.000 0.426 764 M N -0.307 119.062 119.600 -0.385 0.000 2.080 764 M HA -0.225 4.253 4.480 -0.003 0.000 0.260 764 M C 1.561 177.479 176.300 -0.637 0.000 1.068 764 M CA 1.609 56.383 55.300 -0.875 0.000 1.109 764 M CB -0.099 32.105 32.600 -0.659 0.000 1.342 764 M HN 0.281 nan 8.290 nan 0.000 0.405 765 L N 0.014 121.004 121.223 -0.389 0.000 2.131 765 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 765 L C 1.987 178.752 176.870 -0.175 0.000 1.092 765 L CA 1.020 55.623 54.840 -0.395 0.000 0.759 765 L CB -1.062 40.528 42.059 -0.782 0.000 0.903 765 L HN 0.327 nan 8.230 nan 0.000 0.435 766 D N 0.082 120.480 120.400 -0.003 0.000 2.144 766 D HA -0.166 4.473 4.640 -0.003 0.000 0.199 766 D C 1.939 178.251 176.300 0.020 0.000 0.984 766 D CA 1.046 55.122 54.000 0.127 0.000 0.834 766 D CB -0.235 40.659 40.800 0.157 0.000 0.955 766 D HN 0.364 nan 8.370 nan 0.000 0.465 767 N N 0.470 119.122 118.700 -0.079 0.000 2.171 767 N HA -0.031 4.708 4.740 -0.003 0.000 0.184 767 N C 2.149 177.632 175.510 -0.046 0.000 1.021 767 N CA 0.317 53.344 53.050 -0.039 0.000 0.854 767 N CB -0.103 38.386 38.487 0.003 0.000 0.994 767 N HN 0.234 nan 8.380 nan 0.000 0.426 768 L N 1.175 122.310 121.223 -0.146 0.000 2.191 768 L HA -0.094 4.244 4.340 -0.003 0.000 0.212 768 L C 2.349 179.191 176.870 -0.046 0.000 1.103 768 L CA 0.576 55.354 54.840 -0.103 0.000 0.769 768 L CB -0.380 41.575 42.059 -0.174 0.000 0.908 768 L HN 0.163 nan 8.230 nan 0.000 0.438 769 L N -0.434 120.774 121.223 -0.024 0.000 2.083 769 L HA -0.225 4.114 4.340 -0.003 0.000 0.209 769 L C 2.095 178.976 176.870 0.018 0.000 1.083 769 L CA 1.232 56.085 54.840 0.022 0.000 0.752 769 L CB -0.321 41.782 42.059 0.073 0.000 0.899 769 L HN 0.329 nan 8.230 nan 0.000 0.433 770 D N -0.369 120.036 120.400 0.009 0.000 2.183 770 D HA -0.043 4.596 4.640 -0.003 0.000 0.205 770 D C 2.277 178.585 176.300 0.012 0.000 0.962 770 D CA 0.846 54.846 54.000 -0.001 0.000 0.849 770 D CB 0.196 40.983 40.800 -0.021 0.000 0.978 770 D HN 0.291 nan 8.370 nan 0.000 0.488 771 I N 1.206 121.790 120.570 0.023 0.000 2.226 771 I HA -0.196 3.973 4.170 -0.003 0.000 0.245 771 I C 2.471 178.623 176.117 0.058 0.000 1.100 771 I CA 0.901 62.223 61.300 0.037 0.000 1.374 771 I CB -0.130 37.888 38.000 0.030 0.000 1.057 771 I HN -0.061 nan 8.210 nan 0.000 0.413 772 E N 1.193 121.417 120.200 0.040 0.000 2.085 772 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 772 E C 2.285 178.946 176.600 0.102 0.000 0.994 772 E CA 1.535 57.974 56.400 0.065 0.000 0.801 772 E CB -0.064 29.656 29.700 0.033 0.000 0.743 772 E HN 0.307 nan 8.360 nan 0.000 0.453 773 V N 1.372 121.328 119.914 0.070 0.000 2.295 773 V HA -0.267 3.852 4.120 -0.003 0.000 0.246 773 V C 2.647 178.802 176.094 0.103 0.000 1.049 773 V CA 1.832 64.173 62.300 0.070 0.000 1.024 773 V CB -1.021 30.822 31.823 0.034 0.000 0.648 773 V HN 0.369 nan 8.190 nan 0.000 0.447 774 A N -0.928 121.944 122.820 0.087 0.000 1.865 774 A HA -0.304 4.014 4.320 -0.003 0.000 0.217 774 A C 2.179 179.926 177.584 0.272 0.000 1.191 774 A CA 2.335 54.433 52.037 0.101 0.000 0.623 774 A CB -0.889 18.114 19.000 0.005 0.000 0.826 774 A HN 0.583 nan 8.150 nan 0.000 0.444 775 Y N 1.067 121.428 120.300 0.102 0.000 2.181 775 Y HA -0.171 4.378 4.550 -0.002 0.000 0.288 775 Y C 2.940 178.898 175.900 0.096 0.000 1.146 775 Y CA 1.536 59.698 58.100 0.104 0.000 1.164 775 Y CB -0.433 38.062 38.460 0.059 0.000 0.982 775 Y HN 0.318 nan 8.280 nan 0.000 0.515 776 S N 0.083 115.886 115.700 0.172 0.000 2.383 776 S HA -0.194 4.274 4.470 -0.003 0.000 0.229 776 S C 2.084 176.706 174.600 0.036 0.000 1.030 776 S CA 1.563 59.808 58.200 0.075 0.000 1.002 776 S CB -0.516 62.736 63.200 0.086 0.000 0.829 776 S HN 0.413 nan 8.310 nan 0.000 0.467 777 L N 0.431 121.718 121.223 0.106 0.000 2.109 777 L HA -0.032 4.306 4.340 -0.003 0.000 0.207 777 L C 2.295 179.181 176.870 0.027 0.000 1.086 777 L CA 0.578 55.488 54.840 0.116 0.000 0.760 777 L CB -0.426 41.797 42.059 0.273 0.000 0.910 777 L HN 0.281 nan 8.230 nan 0.000 0.437 778 L N 0.809 122.065 121.223 0.054 0.000 2.131 778 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 778 L C 2.620 179.365 176.870 -0.208 0.000 1.092 778 L CA 1.691 56.455 54.840 -0.126 0.000 0.759 778 L CB -0.565 41.490 42.059 -0.007 0.000 0.903 778 L HN 0.297 nan 8.230 nan 0.000 0.435 779 R N -1.511 118.852 120.500 -0.227 0.000 2.334 779 R HA 0.236 4.574 4.340 -0.003 0.000 0.216 779 R C 1.075 177.300 176.300 -0.124 0.000 0.905 779 R CA 0.479 56.450 56.100 -0.215 0.000 1.064 779 R CB -0.518 29.605 30.300 -0.294 0.000 1.046 779 R HN 0.297 nan 8.270 nan 0.000 0.508 780 G N 0.708 109.449 108.800 -0.097 0.000 2.468 780 G HA2 0.221 4.179 3.960 -0.003 0.000 0.264 780 G HA3 0.221 4.179 3.960 -0.003 0.000 0.264 780 G C -0.079 174.783 174.900 -0.064 0.000 1.460 780 G CA -0.322 44.741 45.100 -0.061 0.000 1.060 780 G HN 0.242 nan 8.290 nan 0.000 0.543 781 G N -0.587 108.185 108.800 -0.047 0.000 2.515 781 G HA2 0.141 4.099 3.960 -0.003 0.000 0.290 781 G HA3 0.141 4.099 3.960 -0.003 0.000 0.290 781 G C 0.272 175.139 174.900 -0.055 0.000 0.795 781 G CA -0.014 45.060 45.100 -0.043 0.000 1.866 781 G HN 0.469 nan 8.290 nan 0.000 0.476 782 N N 0.526 119.189 118.700 -0.062 0.000 2.177 782 N HA 0.037 4.775 4.740 -0.003 0.000 0.218 782 N C 1.983 177.464 175.510 -0.050 0.000 1.182 782 N CA -0.035 52.974 53.050 -0.068 0.000 0.882 782 N CB 0.562 38.995 38.487 -0.089 0.000 1.052 782 N HN 0.563 nan 8.380 nan 0.000 0.519 783 E N 0.979 121.156 120.200 -0.039 0.000 2.110 783 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 783 E C 0.072 176.657 176.600 -0.025 0.000 0.988 783 E CA 0.976 57.358 56.400 -0.030 0.000 0.804 783 E CB -0.652 29.034 29.700 -0.024 0.000 0.745 783 E HN 0.245 nan 8.360 nan 0.000 0.458 784 D N 1.004 121.390 120.400 -0.023 0.000 2.662 784 D HA -0.067 4.571 4.640 -0.003 0.000 0.237 784 D C 0.792 177.081 176.300 -0.019 0.000 1.154 784 D CA 0.952 54.941 54.000 -0.018 0.000 0.861 784 D CB 0.557 41.348 40.800 -0.016 0.000 1.146 784 D HN 0.366 nan 8.370 nan 0.000 0.518 785 G N 3.236 112.027 108.800 -0.015 0.000 2.744 785 G HA2 -0.138 3.821 3.960 -0.003 0.000 0.211 785 G HA3 -0.138 3.821 3.960 -0.003 0.000 0.211 785 G C 1.141 176.034 174.900 -0.012 0.000 1.146 785 G CA -0.069 45.022 45.100 -0.014 0.000 0.787 785 G HN 0.420 nan 8.290 nan 0.000 0.534 786 D N 0.131 120.526 120.400 -0.009 0.000 2.363 786 D HA 0.117 4.755 4.640 -0.003 0.000 0.220 786 D C 0.908 177.204 176.300 -0.007 0.000 0.994 786 D CA 0.655 54.650 54.000 -0.007 0.000 0.890 786 D CB 0.292 41.089 40.800 -0.005 0.000 0.906 786 D HN 0.226 nan 8.370 nan 0.000 0.530 787 K N 0.589 120.984 120.400 -0.009 0.000 2.259 787 K HA 0.177 4.496 4.320 -0.003 0.000 0.249 787 K C -0.579 176.012 176.600 -0.015 0.000 0.942 787 K CA -0.817 55.465 56.287 -0.009 0.000 0.816 787 K CB 2.248 34.745 32.500 -0.005 0.000 1.155 787 K HN -0.064 nan 8.250 nan 0.000 0.428 788 D N 2.423 122.814 120.400 -0.015 0.000 2.372 788 D HA 0.056 4.695 4.640 -0.003 0.000 0.243 788 D C -1.768 174.516 176.300 -0.027 0.000 1.121 788 D CA -1.790 52.198 54.000 -0.020 0.000 0.898 788 D CB 1.443 42.231 40.800 -0.019 0.000 1.202 788 D HN 0.101 nan 8.370 nan 0.000 0.428 789 P HA -0.179 nan 4.420 nan 0.000 0.216 789 P C 1.661 178.924 177.300 -0.063 0.000 1.157 789 P CA 0.897 63.963 63.100 -0.056 0.000 0.880 789 P CB 0.219 31.886 31.700 -0.054 0.000 0.791 790 I N -0.103 120.445 120.570 -0.036 0.000 2.127 790 I HA -0.241 3.928 4.170 -0.003 0.000 0.241 790 I C 1.662 177.787 176.117 0.014 0.000 1.075 790 I CA 1.949 63.241 61.300 -0.013 0.000 1.334 790 I CB -1.696 36.301 38.000 -0.005 0.000 1.040 790 I HN 0.020 nan 8.210 nan 0.000 0.405 791 D N 0.867 121.268 120.400 0.003 0.000 2.149 791 D HA -0.137 4.502 4.640 -0.003 0.000 0.198 791 D C 2.340 178.685 176.300 0.076 0.000 0.990 791 D CA 1.053 55.073 54.000 0.033 0.000 0.839 791 D CB -0.204 40.597 40.800 0.002 0.000 0.948 791 D HN 0.357 nan 8.370 nan 0.000 0.460 792 I N 0.847 121.424 120.570 0.012 0.000 2.226 792 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 792 I C 1.906 178.002 176.117 -0.035 0.000 1.100 792 I CA 0.822 62.115 61.300 -0.012 0.000 1.374 792 I CB -0.264 37.704 38.000 -0.052 0.000 1.057 792 I HN -0.012 nan 8.210 nan 0.000 0.413 793 N N 0.322 118.961 118.700 -0.102 0.000 2.244 793 N HA -0.212 4.526 4.740 -0.003 0.000 0.183 793 N C 1.831 177.367 175.510 0.044 0.000 1.016 793 N CA 1.176 54.089 53.050 -0.229 0.000 0.866 793 N CB -0.379 37.731 38.487 -0.628 0.000 0.980 793 N HN 0.410 nan 8.380 nan 0.000 0.430 794 Y N 2.375 122.677 120.300 0.004 0.000 2.145 794 Y HA -0.138 4.410 4.550 -0.003 0.000 0.286 794 Y C 2.003 177.935 175.900 0.053 0.000 1.145 794 Y CA 1.633 59.770 58.100 0.061 0.000 1.148 794 Y CB -0.201 38.279 38.460 0.033 0.000 0.981 794 Y HN 0.064 nan 8.280 nan 0.000 0.507 795 E N 0.133 120.384 120.200 0.086 0.000 2.204 795 E HA -0.201 4.148 4.350 -0.003 0.000 0.195 795 E C 1.936 178.504 176.600 -0.054 0.000 0.990 795 E CA 1.131 57.519 56.400 -0.019 0.000 0.821 795 E CB -0.157 29.581 29.700 0.065 0.000 0.750 795 E HN 0.532 nan 8.360 nan 0.000 0.477 796 K N 0.498 120.889 120.400 -0.014 0.000 2.283 796 K HA -0.036 4.282 4.320 -0.003 0.000 0.202 796 K C 1.912 178.527 176.600 0.026 0.000 1.048 796 K CA 0.515 56.811 56.287 0.015 0.000 0.948 796 K CB 0.078 32.602 32.500 0.039 0.000 0.742 796 K HN 0.137 nan 8.250 nan 0.000 0.458 797 L N 0.249 121.461 121.223 -0.018 0.000 2.395 797 L HA 0.026 4.364 4.340 -0.003 0.000 0.218 797 L C 0.336 177.146 176.870 -0.101 0.000 1.130 797 L CA 0.228 55.042 54.840 -0.044 0.000 0.826 797 L CB -0.261 41.753 42.059 -0.075 0.000 0.941 797 L HN 0.152 nan 8.230 nan 0.000 0.451 798 R N 0.182 120.598 120.500 -0.140 0.000 3.405 798 R HA -0.147 4.191 4.340 -0.003 0.000 0.258 798 R C -0.611 175.619 176.300 -0.117 0.000 1.030 798 R CA 0.682 56.716 56.100 -0.111 0.000 0.691 798 R CB -2.473 27.796 30.300 -0.053 0.000 1.093 798 R HN 0.235 nan 8.270 nan 0.000 0.448 799 T N -0.160 114.277 114.554 -0.195 0.000 2.937 799 T HA 0.153 4.502 4.350 -0.003 0.000 0.297 799 T C -0.749 173.849 174.700 -0.170 0.000 0.991 799 T CA -0.812 61.203 62.100 -0.141 0.000 0.990 799 T CB 1.989 70.793 68.868 -0.107 0.000 0.991 799 T HN 0.176 nan 8.240 nan 0.000 0.440 800 D N 3.253 123.626 120.400 -0.045 0.000 2.343 800 D HA 0.330 4.968 4.640 -0.003 0.000 0.255 800 D C -0.428 175.944 176.300 0.120 0.000 1.187 800 D CA -0.118 53.921 54.000 0.065 0.000 0.875 800 D CB 0.375 41.217 40.800 0.070 0.000 1.136 800 D HN 0.397 nan 8.370 nan 0.000 0.469 801 I N 3.690 124.419 120.570 0.265 0.000 2.433 801 I HA 0.387 4.556 4.170 -0.003 0.000 0.292 801 I C 0.148 176.425 176.117 0.267 0.000 1.001 801 I CA -0.862 60.593 61.300 0.257 0.000 1.119 801 I CB 1.682 39.848 38.000 0.277 0.000 1.289 801 I HN 0.241 nan 8.210 nan 0.000 0.438 802 K N 4.222 124.778 120.400 0.260 0.000 2.422 802 K HA 0.580 4.898 4.320 -0.003 0.000 0.251 802 K C -1.270 175.477 176.600 0.246 0.000 0.933 802 K CA -0.765 55.651 56.287 0.215 0.000 0.798 802 K CB 2.993 35.574 32.500 0.135 0.000 1.238 802 K HN 0.233 nan 8.250 nan 0.000 0.428 803 V N 3.047 123.055 119.914 0.157 0.000 2.488 803 V HA 0.117 4.235 4.120 -0.003 0.000 0.277 803 V C -0.051 176.038 176.094 -0.008 0.000 1.046 803 V CA -0.647 61.655 62.300 0.003 0.000 0.986 803 V CB 1.288 33.087 31.823 -0.039 0.000 0.989 803 V HN 0.443 nan 8.190 nan 0.000 0.475 804 V N 4.289 124.174 119.914 -0.048 0.000 2.461 804 V HA 0.142 4.260 4.120 -0.003 0.000 0.275 804 V C 0.383 176.454 176.094 -0.038 0.000 1.047 804 V CA -0.482 61.821 62.300 0.004 0.000 0.955 804 V CB 1.503 33.362 31.823 0.061 0.000 0.988 804 V HN 0.950 nan 8.190 nan 0.000 0.471 805 D N 5.291 125.683 120.400 -0.012 0.000 2.451 805 D HA -0.003 4.635 4.640 -0.003 0.000 0.254 805 D C 1.299 177.583 176.300 -0.028 0.000 1.204 805 D CA 0.049 54.038 54.000 -0.019 0.000 0.896 805 D CB 0.890 41.688 40.800 -0.004 0.000 1.136 805 D HN 0.353 nan 8.370 nan 0.000 0.499 806 K N 3.005 123.382 120.400 -0.039 0.000 2.228 806 K HA -0.180 4.139 4.320 -0.003 0.000 0.205 806 K C 0.669 177.253 176.600 -0.026 0.000 1.045 806 K CA 1.223 57.486 56.287 -0.039 0.000 0.931 806 K CB 0.015 32.492 32.500 -0.038 0.000 0.727 806 K HN 0.498 nan 8.250 nan 0.000 0.458 807 D N 0.125 120.514 120.400 -0.018 0.000 2.360 807 D HA -0.018 4.620 4.640 -0.003 0.000 0.210 807 D C 0.571 176.865 176.300 -0.009 0.000 1.047 807 D CA 0.082 54.075 54.000 -0.012 0.000 0.854 807 D CB 0.200 40.994 40.800 -0.009 0.000 0.936 807 D HN 0.132 nan 8.370 nan 0.000 0.514 808 S N 0.224 115.919 115.700 -0.009 0.000 2.596 808 S HA 0.060 4.528 4.470 -0.003 0.000 0.260 808 S C 1.358 175.954 174.600 -0.007 0.000 1.336 808 S CA -0.430 57.768 58.200 -0.003 0.000 0.993 808 S CB 1.351 64.554 63.200 0.006 0.000 0.923 808 S HN -0.114 nan 8.310 nan 0.000 0.567 809 E N 0.877 121.075 120.200 -0.003 0.000 2.110 809 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 809 E C 1.905 178.493 176.600 -0.019 0.000 0.988 809 E CA 1.281 57.676 56.400 -0.008 0.000 0.804 809 E CB -0.514 29.184 29.700 -0.004 0.000 0.745 809 E HN 0.858 nan 8.360 nan 0.000 0.458 810 E N 0.445 120.637 120.200 -0.012 0.000 2.070 810 E HA -0.203 4.145 4.350 -0.003 0.000 0.197 810 E C 1.961 178.504 176.600 -0.096 0.000 1.004 810 E CA 1.312 57.692 56.400 -0.034 0.000 0.805 810 E CB -0.047 29.670 29.700 0.028 0.000 0.744 810 E HN 0.223 nan 8.360 nan 0.000 0.451 811 A N 0.930 123.710 122.820 -0.066 0.000 1.930 811 A HA -0.192 4.127 4.320 -0.003 0.000 0.217 811 A C 1.924 179.479 177.584 -0.050 0.000 1.175 811 A CA 1.356 53.350 52.037 -0.073 0.000 0.627 811 A CB -0.246 18.724 19.000 -0.049 0.000 0.815 811 A HN 0.076 nan 8.150 nan 0.000 0.443 812 K N -0.385 119.995 120.400 -0.033 0.000 2.026 812 K HA -0.068 4.251 4.320 -0.003 0.000 0.208 812 K C 1.845 178.438 176.600 -0.012 0.000 1.048 812 K CA 1.567 57.844 56.287 -0.017 0.000 0.929 812 K CB -0.402 32.090 32.500 -0.013 0.000 0.713 812 K HN 0.523 nan 8.250 nan 0.000 0.439 813 I N 1.164 121.717 120.570 -0.029 0.000 2.163 813 I HA -0.307 3.861 4.170 -0.003 0.000 0.243 813 I C 2.294 178.413 176.117 0.003 0.000 1.085 813 I CA 1.376 62.658 61.300 -0.030 0.000 1.347 813 I CB -0.317 37.646 38.000 -0.061 0.000 1.044 813 I HN 0.132 nan 8.210 nan 0.000 0.408 814 I N 0.536 121.087 120.570 -0.033 0.000 2.286 814 I HA -0.284 3.885 4.170 -0.003 0.000 0.248 814 I C 2.419 178.611 176.117 0.125 0.000 1.115 814 I CA 1.456 62.769 61.300 0.021 0.000 1.392 814 I CB -0.367 37.542 38.000 -0.151 0.000 1.065 814 I HN 0.159 nan 8.210 nan 0.000 0.418 815 K N 0.068 120.505 120.400 0.062 0.000 2.148 815 K HA -0.206 4.113 4.320 -0.003 0.000 0.204 815 K C 2.169 178.830 176.600 0.101 0.000 1.050 815 K CA 1.000 57.329 56.287 0.070 0.000 0.942 815 K CB -0.053 32.463 32.500 0.027 0.000 0.724 815 K HN 0.119 nan 8.250 nan 0.000 0.446 816 Q N -0.280 119.582 119.800 0.104 0.000 2.083 816 Q HA -0.139 4.199 4.340 -0.003 0.000 0.198 816 Q C 1.706 177.833 176.000 0.212 0.000 0.969 816 Q CA 1.304 57.174 55.803 0.111 0.000 0.838 816 Q CB -0.258 28.518 28.738 0.063 0.000 0.900 816 Q HN 0.299 nan 8.270 nan 0.000 0.436 817 Y N -0.153 120.209 120.300 0.104 0.000 2.224 817 Y HA -0.151 4.397 4.550 -0.003 0.000 0.289 817 Y C 1.952 178.040 175.900 0.314 0.000 1.146 817 Y CA 0.986 59.206 58.100 0.201 0.000 1.182 817 Y CB -0.395 38.171 38.460 0.176 0.000 0.983 817 Y HN -0.042 nan 8.280 nan 0.000 0.524 818 V N 0.363 120.499 119.914 0.370 0.000 2.270 818 V HA -0.269 3.849 4.120 -0.003 0.000 0.245 818 V C 2.451 178.584 176.094 0.065 0.000 1.043 818 V CA 2.243 64.606 62.300 0.105 0.000 1.014 818 V CB -0.726 31.114 31.823 0.029 0.000 0.645 818 V HN 0.194 nan 8.190 nan 0.000 0.447 819 K N 0.461 120.919 120.400 0.097 0.000 1.985 819 K HA -0.228 4.090 4.320 -0.003 0.000 0.210 819 K C 2.081 178.740 176.600 0.099 0.000 1.047 819 K CA 2.094 58.428 56.287 0.078 0.000 0.932 819 K CB -0.231 32.303 32.500 0.057 0.000 0.716 819 K HN 0.431 nan 8.250 nan 0.000 0.439 820 N N 0.299 119.076 118.700 0.127 0.000 2.166 820 N HA -0.122 4.616 4.740 -0.003 0.000 0.186 820 N C 1.412 177.011 175.510 0.147 0.000 1.019 820 N CA 1.840 54.966 53.050 0.126 0.000 0.856 820 N CB -0.616 37.950 38.487 0.131 0.000 0.993 820 N HN 0.447 nan 8.380 nan 0.000 0.426 821 T N -2.086 112.587 114.554 0.198 0.000 3.324 821 T HA -0.005 4.344 4.350 -0.003 0.000 0.250 821 T C 0.268 174.997 174.700 0.048 0.000 1.059 821 T CA -0.308 61.895 62.100 0.171 0.000 0.951 821 T CB -0.581 68.475 68.868 0.314 0.000 1.030 821 T HN 0.081 nan 8.240 nan 0.000 0.576 822 H N 2.299 121.331 119.070 -0.064 0.000 2.911 822 H HA 0.662 5.217 4.556 -0.003 0.000 0.273 822 H C 0.443 175.690 175.328 -0.135 0.000 1.157 822 H CA -1.126 54.838 56.048 -0.139 0.000 1.402 822 H CB 0.123 29.795 29.762 -0.149 0.000 1.463 822 H HN 0.497 nan 8.280 nan 0.000 0.475 823 A N 3.721 126.578 122.820 0.061 0.000 2.536 823 A HA 0.279 4.597 4.320 -0.003 0.000 0.234 823 A C 1.429 178.992 177.584 -0.035 0.000 1.076 823 A CA 0.453 52.444 52.037 -0.076 0.000 0.769 823 A CB -0.120 18.588 19.000 -0.487 0.000 1.020 823 A HN 0.907 nan 8.150 nan 0.000 0.508 824 A N 0.477 123.279 122.820 -0.030 0.000 1.897 824 A HA 0.005 4.324 4.320 -0.003 0.000 0.215 824 A C 2.211 179.764 177.584 -0.053 0.000 1.181 824 A CA 2.216 54.228 52.037 -0.041 0.000 0.620 824 A CB -1.204 17.792 19.000 -0.007 0.000 0.821 824 A HN 1.526 nan 8.150 nan 0.000 0.443 825 T N -3.846 110.677 114.554 -0.053 0.000 3.055 825 T HA -0.075 4.274 4.350 -0.003 0.000 0.265 825 T C 1.214 175.919 174.700 0.007 0.000 1.111 825 T CA 1.319 63.397 62.100 -0.037 0.000 1.118 825 T CB -0.476 68.379 68.868 -0.021 0.000 0.909 825 T HN 0.488 nan 8.240 nan 0.000 0.501 826 H N 1.088 120.127 119.070 -0.052 0.000 2.524 826 H HA 0.371 4.925 4.556 -0.003 0.000 0.280 826 H C 0.582 175.720 175.328 -0.316 0.000 1.018 826 H CA -0.782 55.165 56.048 -0.168 0.000 1.165 826 H CB -0.326 29.310 29.762 -0.209 0.000 1.411 826 H HN 0.357 nan 8.280 nan 0.000 0.569 827 N N 1.173 119.787 118.700 -0.144 0.000 3.259 827 N HA 0.121 4.859 4.740 -0.003 0.000 0.308 827 N C 0.614 176.016 175.510 -0.180 0.000 1.334 827 N CA 0.050 52.939 53.050 -0.268 0.000 1.202 827 N CB 0.488 38.815 38.487 -0.268 0.000 1.485 827 N HN 0.285 nan 8.380 nan 0.000 0.549 828 A N 0.538 123.244 122.820 -0.191 0.000 2.390 828 A HA 0.151 4.469 4.320 -0.003 0.000 0.232 828 A C -0.290 177.320 177.584 0.044 0.000 1.233 828 A CA 0.170 52.203 52.037 -0.007 0.000 0.907 828 A CB 0.020 19.086 19.000 0.110 0.000 0.967 828 A HN 0.442 nan 8.150 nan 0.000 0.512 829 Y N -3.430 116.809 120.300 -0.102 0.000 2.620 829 Y HA 0.643 5.191 4.550 -0.003 0.000 0.331 829 Y C -1.622 174.181 175.900 -0.163 0.000 1.173 829 Y CA -2.312 55.633 58.100 -0.257 0.000 1.076 829 Y CB 0.081 38.138 38.460 -0.672 0.000 1.336 829 Y HN -0.069 nan 8.280 nan 0.000 0.459 830 D N 1.276 121.715 120.400 0.067 0.000 2.478 830 D HA 0.591 5.230 4.640 -0.003 0.000 0.263 830 D C -1.365 174.983 176.300 0.080 0.000 1.153 830 D CA -0.230 53.782 54.000 0.019 0.000 1.038 830 D CB 1.989 42.768 40.800 -0.036 0.000 1.120 830 D HN 0.502 nan 8.370 nan 0.000 0.564 831 L N 0.671 121.898 121.223 0.007 0.000 2.476 831 L HA 0.309 4.647 4.340 -0.003 0.000 0.269 831 L C -0.825 175.982 176.870 -0.105 0.000 0.965 831 L CA -0.518 54.228 54.840 -0.156 0.000 0.845 831 L CB 1.577 43.504 42.059 -0.220 0.000 1.259 831 L HN 0.267 nan 8.230 nan 0.000 0.403 832 K N 3.504 123.840 120.400 -0.106 0.000 2.323 832 K HA 0.669 4.987 4.320 -0.003 0.000 0.259 832 K C -1.356 175.213 176.600 -0.052 0.000 0.947 832 K CA -0.635 55.620 56.287 -0.054 0.000 0.819 832 K CB 1.738 34.225 32.500 -0.022 0.000 1.109 832 K HN 0.360 nan 8.250 nan 0.000 0.429 833 V N 5.888 125.780 119.914 -0.037 0.000 2.397 833 V HA 0.000 4.119 4.120 -0.003 0.000 0.262 833 V C 1.098 177.184 176.094 -0.014 0.000 1.047 833 V CA -0.184 62.102 62.300 -0.022 0.000 1.003 833 V CB 0.862 32.678 31.823 -0.012 0.000 1.037 833 V HN 0.758 nan 8.190 nan 0.000 0.480 834 V N 3.536 123.451 119.914 0.001 0.000 2.488 834 V HA 0.079 4.198 4.120 -0.003 0.000 0.246 834 V C 0.739 176.818 176.094 -0.026 0.000 1.046 834 V CA 1.193 63.496 62.300 0.005 0.000 1.053 834 V CB -0.067 31.777 31.823 0.036 0.000 0.679 834 V HN 0.900 nan 8.190 nan 0.000 0.458 835 E N -1.424 118.750 120.200 -0.043 0.000 2.363 835 E HA 0.558 4.906 4.350 -0.003 0.000 0.281 835 E C -1.607 174.839 176.600 -0.257 0.000 0.953 835 E CA -0.392 55.891 56.400 -0.195 0.000 0.778 835 E CB 1.661 31.222 29.700 -0.233 0.000 1.220 835 E HN 0.192 nan 8.360 nan 0.000 0.431 836 I N 3.882 124.219 120.570 -0.388 0.000 2.436 836 I HA 0.493 4.662 4.170 -0.003 0.000 0.289 836 I C -0.849 175.053 176.117 -0.358 0.000 1.010 836 I CA -0.748 60.426 61.300 -0.210 0.000 1.098 836 I CB 0.968 38.918 38.000 -0.084 0.000 1.266 836 I HN 0.356 nan 8.210 nan 0.000 0.434 837 F N 4.112 124.162 119.950 0.166 0.000 2.495 837 F HA 0.581 5.107 4.527 -0.003 0.000 0.327 837 F C 0.210 176.133 175.800 0.205 0.000 1.103 837 F CA -0.896 57.199 58.000 0.159 0.000 0.949 837 F CB 1.486 40.556 39.000 0.116 0.000 1.142 837 F HN 0.319 nan 8.300 nan 0.000 0.457 838 R N 4.312 124.996 120.500 0.307 0.000 2.202 838 R HA 0.578 4.916 4.340 -0.003 0.000 0.334 838 R C -1.110 175.241 176.300 0.084 0.000 1.036 838 R CA -0.379 55.779 56.100 0.097 0.000 0.878 838 R CB -0.053 30.288 30.300 0.068 0.000 1.067 838 R HN 0.715 nan 8.270 nan 0.000 0.457 839 I N -0.111 120.461 120.570 0.004 0.000 2.530 839 I HA 0.674 4.842 4.170 -0.003 0.000 0.297 839 I C -0.673 175.421 176.117 -0.039 0.000 1.011 839 I CA -0.928 60.385 61.300 0.021 0.000 1.107 839 I CB 2.340 40.370 38.000 0.049 0.000 1.285 839 I HN 0.400 nan 8.210 nan 0.000 0.436 840 E N 4.941 125.129 120.200 -0.020 0.000 2.621 840 E HA 0.338 4.687 4.350 -0.003 0.000 0.263 840 E C -1.140 175.443 176.600 -0.028 0.000 1.033 840 E CA -0.482 55.897 56.400 -0.035 0.000 0.778 840 E CB 0.963 30.646 29.700 -0.028 0.000 1.426 840 E HN 0.560 nan 8.360 nan 0.000 0.394 841 R N 1.894 122.374 120.500 -0.033 0.000 2.537 841 R HA 0.079 4.417 4.340 -0.003 0.000 0.280 841 R C 0.369 176.656 176.300 -0.022 0.000 1.058 841 R CA -0.104 55.978 56.100 -0.030 0.000 1.057 841 R CB 0.575 30.858 30.300 -0.028 0.000 0.973 841 R HN 0.523 nan 8.270 nan 0.000 0.438 842 E N 1.157 121.344 120.200 -0.023 0.000 2.465 842 E HA -0.068 4.280 4.350 -0.003 0.000 0.260 842 E C 0.733 177.332 176.600 -0.002 0.000 0.980 842 E CA 0.899 57.292 56.400 -0.012 0.000 0.927 842 E CB 0.306 29.997 29.700 -0.016 0.000 0.934 842 E HN 0.782 nan 8.360 nan 0.000 0.459 843 G N 4.031 112.835 108.800 0.007 0.000 2.196 843 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.268 843 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.268 843 G C 0.798 175.716 174.900 0.029 0.000 0.975 843 G CA 0.764 45.875 45.100 0.017 0.000 0.648 843 G HN 0.729 nan 8.290 nan 0.000 0.538 844 E N 0.201 120.413 120.200 0.021 0.000 2.072 844 E HA 0.005 4.354 4.350 -0.003 0.000 0.190 844 E C 2.583 179.224 176.600 0.068 0.000 0.982 844 E CA 1.116 57.535 56.400 0.032 0.000 0.803 844 E CB -0.181 29.516 29.700 -0.006 0.000 0.755 844 E HN 0.449 nan 8.360 nan 0.000 0.453 845 S N 0.637 116.366 115.700 0.049 0.000 2.400 845 S HA -0.223 4.245 4.470 -0.003 0.000 0.232 845 S C 1.836 176.511 174.600 0.126 0.000 1.025 845 S CA 1.387 59.640 58.200 0.087 0.000 0.993 845 S CB -0.218 63.011 63.200 0.047 0.000 0.808 845 S HN 0.218 nan 8.310 nan 0.000 0.478 846 Q N 1.798 121.648 119.800 0.084 0.000 2.049 846 Q HA -0.066 4.272 4.340 -0.003 0.000 0.198 846 Q C 2.086 178.138 176.000 0.086 0.000 0.971 846 Q CA 1.505 57.350 55.803 0.069 0.000 0.833 846 Q CB -0.212 28.551 28.738 0.042 0.000 0.896 846 Q HN 0.682 nan 8.270 nan 0.000 0.434 847 R N -1.547 119.017 120.500 0.107 0.000 2.235 847 R HA -0.102 4.236 4.340 -0.003 0.000 0.213 847 R C 1.692 178.120 176.300 0.213 0.000 1.059 847 R CA 1.250 57.426 56.100 0.127 0.000 0.997 847 R CB -0.672 29.694 30.300 0.110 0.000 0.884 847 R HN 0.310 nan 8.270 nan 0.000 0.462 848 Y N 1.568 121.929 120.300 0.103 0.000 2.490 848 Y HA 0.145 4.694 4.550 -0.003 0.000 0.285 848 Y C 1.549 177.548 175.900 0.166 0.000 1.117 848 Y CA 0.474 58.676 58.100 0.170 0.000 1.262 848 Y CB 0.288 38.794 38.460 0.077 0.000 1.043 848 Y HN -0.156 nan 8.280 nan 0.000 0.553 849 K N 0.646 121.082 120.400 0.060 0.000 2.071 849 K HA -0.214 4.104 4.320 -0.003 0.000 0.217 849 K C -0.498 175.976 176.600 -0.211 0.000 1.054 849 K CA 2.245 58.498 56.287 -0.055 0.000 0.937 849 K CB -1.983 30.506 32.500 -0.019 0.000 0.719 849 K HN 0.336 nan 8.250 nan 0.000 0.454 850 P HA -0.129 nan 4.420 nan 0.000 0.218 850 P C 0.989 177.871 177.300 -0.697 0.000 1.146 850 P CA 1.133 63.948 63.100 -0.475 0.000 0.813 850 P CB -0.104 31.252 31.700 -0.573 0.000 0.778 851 F N -0.576 119.108 119.950 -0.444 0.000 2.811 851 F HA 0.060 4.586 4.527 -0.002 0.000 0.301 851 F C 1.772 177.277 175.800 -0.492 0.000 1.151 851 F CA 0.622 58.306 58.000 -0.526 0.000 1.412 851 F CB -0.557 38.026 39.000 -0.695 0.000 1.113 851 F HN -0.158 nan 8.300 nan 0.000 0.579 852 K N -0.126 120.080 120.400 -0.323 0.000 2.432 852 K HA -0.059 4.260 4.320 -0.003 0.000 0.196 852 K C 1.467 178.003 176.600 -0.106 0.000 1.038 852 K CA 0.452 56.653 56.287 -0.144 0.000 0.986 852 K CB -0.051 32.407 32.500 -0.071 0.000 0.782 852 K HN 0.267 nan 8.250 nan 0.000 0.485 853 Q N 0.451 120.157 119.800 -0.156 0.000 2.378 853 Q HA 0.110 4.448 4.340 -0.003 0.000 0.205 853 Q C 0.982 176.930 176.000 -0.087 0.000 0.954 853 Q CA 0.437 56.168 55.803 -0.119 0.000 0.901 853 Q CB 0.102 28.745 28.738 -0.158 0.000 0.981 853 Q HN 0.323 nan 8.270 nan 0.000 0.483 854 L N 1.993 123.146 121.223 -0.116 0.000 2.418 854 L HA 0.129 4.468 4.340 -0.003 0.000 0.265 854 L C 0.822 177.648 176.870 -0.073 0.000 1.143 854 L CA -0.532 54.226 54.840 -0.137 0.000 0.809 854 L CB 0.633 42.548 42.059 -0.240 0.000 1.124 854 L HN 0.272 nan 8.230 nan 0.000 0.456 855 H N 1.352 120.376 119.070 -0.077 0.000 2.530 855 H HA 0.180 4.735 4.556 -0.003 0.000 0.342 855 H C 0.067 175.379 175.328 -0.027 0.000 1.312 855 H CA -0.827 55.198 56.048 -0.038 0.000 1.376 855 H CB 0.540 30.290 29.762 -0.021 0.000 1.692 855 H HN 0.627 nan 8.280 nan 0.000 0.622 856 N N -0.289 118.410 118.700 -0.002 0.000 2.738 856 N HA -0.208 4.530 4.740 -0.003 0.000 0.249 856 N C -1.137 174.312 175.510 -0.101 0.000 1.047 856 N CA 0.358 53.380 53.050 -0.048 0.000 0.707 856 N CB -1.079 37.376 38.487 -0.053 0.000 0.937 856 N HN 0.632 nan 8.380 nan 0.000 0.545 857 R N 0.990 121.447 120.500 -0.071 0.000 2.234 857 R HA 0.377 4.715 4.340 -0.003 0.000 0.324 857 R C -0.016 176.223 176.300 -0.102 0.000 1.054 857 R CA -0.092 55.966 56.100 -0.069 0.000 0.912 857 R CB 0.895 31.195 30.300 -0.000 0.000 1.030 857 R HN 0.376 nan 8.270 nan 0.000 0.455 858 Q N 1.903 121.600 119.800 -0.171 0.000 2.433 858 Q HA 0.357 4.696 4.340 -0.003 0.000 0.279 858 Q C -1.305 174.554 176.000 -0.235 0.000 1.105 858 Q CA -1.262 54.418 55.803 -0.206 0.000 0.815 858 Q CB 2.489 31.065 28.738 -0.269 0.000 1.403 858 Q HN 0.257 nan 8.270 nan 0.000 0.435 859 L N 2.560 123.664 121.223 -0.198 0.000 2.270 859 L HA 0.394 4.732 4.340 -0.003 0.000 0.286 859 L C -1.500 175.267 176.870 -0.172 0.000 1.059 859 L CA 0.262 54.999 54.840 -0.170 0.000 0.839 859 L CB 0.102 42.092 42.059 -0.114 0.000 1.221 859 L HN 0.441 nan 8.230 nan 0.000 0.431 860 L N 3.168 124.252 121.223 -0.231 0.000 2.313 860 L HA 0.518 4.856 4.340 -0.003 0.000 0.268 860 L C -0.828 176.042 176.870 0.001 0.000 1.010 860 L CA -0.813 53.939 54.840 -0.146 0.000 0.814 860 L CB 1.470 43.423 42.059 -0.176 0.000 1.304 860 L HN 0.482 nan 8.230 nan 0.000 0.441 861 W N -0.420 121.024 121.300 0.239 0.000 2.381 861 W HA 0.410 5.068 4.660 -0.003 0.000 0.329 861 W C -0.187 176.539 176.519 0.345 0.000 1.157 861 W CA -0.065 57.409 57.345 0.215 0.000 1.240 861 W CB 0.708 30.197 29.460 0.048 0.000 1.199 861 W HN 0.379 nan 8.180 nan 0.000 0.579 862 H N 0.883 120.243 119.070 0.484 0.000 3.172 862 H HA 0.438 4.993 4.556 -0.003 0.000 0.322 862 H C -0.062 175.399 175.328 0.221 0.000 1.003 862 H CA -0.445 55.731 56.048 0.212 0.000 1.466 862 H CB 0.516 30.295 29.762 0.027 0.000 1.673 862 H HN 0.529 nan 8.280 nan 0.000 0.512 863 G N 2.319 111.007 108.800 -0.186 0.000 2.412 863 G HA2 0.515 4.473 3.960 -0.003 0.000 0.318 863 G HA3 0.515 4.473 3.960 -0.003 0.000 0.318 863 G C -1.009 173.851 174.900 -0.065 0.000 1.146 863 G CA -0.383 44.730 45.100 0.023 0.000 0.882 863 G HN 0.604 nan 8.290 nan 0.000 0.501 864 S N -0.534 115.270 115.700 0.172 0.000 2.595 864 S HA 0.457 4.925 4.470 -0.003 0.000 0.270 864 S C -0.330 174.453 174.600 0.304 0.000 1.145 864 S CA -0.825 57.466 58.200 0.151 0.000 0.825 864 S CB 1.101 64.271 63.200 -0.050 0.000 1.107 864 S HN 0.709 nan 8.310 nan 0.000 0.461 865 R N 0.829 121.481 120.500 0.253 0.000 2.734 865 R HA 0.172 4.511 4.340 -0.003 0.000 0.266 865 R C 1.660 178.165 176.300 0.342 0.000 1.044 865 R CA 0.715 56.963 56.100 0.246 0.000 1.128 865 R CB 0.170 30.580 30.300 0.183 0.000 1.010 865 R HN 0.852 nan 8.270 nan 0.000 0.461 866 T N -2.609 112.094 114.554 0.250 0.000 2.881 866 T HA -0.171 4.177 4.350 -0.003 0.000 0.270 866 T C 1.721 176.565 174.700 0.239 0.000 1.068 866 T CA 1.678 63.930 62.100 0.253 0.000 1.131 866 T CB -0.454 68.447 68.868 0.056 0.000 0.871 866 T HN 0.771 nan 8.240 nan 0.000 0.479 867 T N 0.026 114.668 114.554 0.147 0.000 3.051 867 T HA 0.019 4.367 4.350 -0.003 0.000 0.269 867 T C 1.599 176.338 174.700 0.065 0.000 1.127 867 T CA 0.667 62.817 62.100 0.083 0.000 1.107 867 T CB -0.374 68.532 68.868 0.063 0.000 0.898 867 T HN 0.330 nan 8.240 nan 0.000 0.517 868 N N 0.129 118.876 118.700 0.079 0.000 2.325 868 N HA 0.248 4.987 4.740 -0.003 0.000 0.182 868 N C 0.875 176.296 175.510 -0.149 0.000 1.088 868 N CA 0.010 53.030 53.050 -0.051 0.000 0.879 868 N CB -0.348 38.072 38.487 -0.112 0.000 0.983 868 N HN 0.398 nan 8.380 nan 0.000 0.471 869 F N 1.560 121.482 119.950 -0.047 0.000 2.293 869 F HA -0.026 4.499 4.527 -0.003 0.000 0.300 869 F C 2.274 177.992 175.800 -0.137 0.000 1.086 869 F CA 0.748 58.705 58.000 -0.072 0.000 1.375 869 F CB -0.152 38.813 39.000 -0.058 0.000 1.045 869 F HN 0.039 nan 8.300 nan 0.000 0.516 870 A N -0.070 122.691 122.820 -0.097 0.000 1.968 870 A HA 0.048 4.367 4.320 -0.003 0.000 0.217 870 A C 2.523 180.045 177.584 -0.103 0.000 1.169 870 A CA 1.471 53.371 52.037 -0.229 0.000 0.638 870 A CB -1.387 17.271 19.000 -0.571 0.000 0.812 870 A HN 0.377 nan 8.150 nan 0.000 0.446 871 G N 0.133 108.881 108.800 -0.088 0.000 2.394 871 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.214 871 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.214 871 G C 1.520 176.372 174.900 -0.081 0.000 1.176 871 G CA 1.006 46.068 45.100 -0.063 0.000 0.786 871 G HN 0.434 nan 8.290 nan 0.000 0.533 872 I N 0.581 121.070 120.570 -0.136 0.000 2.163 872 I HA -0.167 4.001 4.170 -0.003 0.000 0.243 872 I C 2.716 178.790 176.117 -0.072 0.000 1.085 872 I CA 0.875 62.079 61.300 -0.160 0.000 1.347 872 I CB -0.203 37.590 38.000 -0.345 0.000 1.044 872 I HN 0.122 nan 8.210 nan 0.000 0.408 873 L N 0.185 121.396 121.223 -0.021 0.000 2.093 873 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 873 L C 2.776 179.633 176.870 -0.021 0.000 1.085 873 L CA 1.745 56.585 54.840 -0.000 0.000 0.755 873 L CB -0.737 41.334 42.059 0.020 0.000 0.904 873 L HN 0.387 nan 8.230 nan 0.000 0.435 874 S N -1.164 114.524 115.700 -0.022 0.000 2.406 874 S HA -0.089 4.379 4.470 -0.003 0.000 0.224 874 S C 1.797 176.388 174.600 -0.016 0.000 1.030 874 S CA 0.308 58.499 58.200 -0.014 0.000 0.958 874 S CB -0.059 63.145 63.200 0.007 0.000 0.811 874 S HN 0.387 nan 8.310 nan 0.000 0.489 875 Q N 1.113 120.899 119.800 -0.024 0.000 2.378 875 Q HA 0.373 4.711 4.340 -0.003 0.000 0.216 875 Q C 1.245 177.224 176.000 -0.035 0.000 0.892 875 Q CA 0.618 56.407 55.803 -0.024 0.000 0.931 875 Q CB 0.154 28.878 28.738 -0.023 0.000 1.086 875 Q HN 0.697 nan 8.270 nan 0.000 0.528 876 G N 1.317 110.089 108.800 -0.048 0.000 2.795 876 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.664 876 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.664 876 G C -0.710 174.134 174.900 -0.092 0.000 1.381 876 G CA -0.702 44.362 45.100 -0.060 0.000 0.853 876 G HN 0.171 nan 8.290 nan 0.000 0.545 877 L N 1.090 122.240 121.223 -0.122 0.000 2.426 877 L HA 0.548 4.886 4.340 -0.003 0.000 0.271 877 L C 1.386 178.183 176.870 -0.123 0.000 1.169 877 L CA -0.127 54.604 54.840 -0.182 0.000 0.836 877 L CB 0.479 42.367 42.059 -0.284 0.000 1.112 877 L HN 0.819 nan 8.230 nan 0.000 0.465 878 R N 3.957 124.387 120.500 -0.116 0.000 2.808 878 R HA 0.605 4.943 4.340 -0.003 0.000 0.272 878 R C -0.850 175.394 176.300 -0.093 0.000 0.995 878 R CA -1.002 55.047 56.100 -0.084 0.000 0.917 878 R CB 1.752 32.017 30.300 -0.059 0.000 1.217 878 R HN 0.445 nan 8.270 nan 0.000 0.471 879 I N -0.731 119.785 120.570 -0.091 0.000 2.764 879 I HA 0.474 4.643 4.170 -0.003 0.000 0.294 879 I C 0.351 176.381 176.117 -0.145 0.000 1.045 879 I CA -0.412 60.814 61.300 -0.122 0.000 1.340 879 I CB 0.669 38.611 38.000 -0.097 0.000 1.436 879 I HN 0.811 nan 8.210 nan 0.000 0.567 880 A N 6.370 129.046 122.820 -0.240 0.000 2.483 880 A HA 0.442 4.760 4.320 -0.003 0.000 0.238 880 A C -2.011 175.429 177.584 -0.241 0.000 1.070 880 A CA -0.820 51.058 52.037 -0.265 0.000 0.770 880 A CB -1.123 17.628 19.000 -0.416 0.000 1.008 880 A HN 0.788 nan 8.150 nan 0.000 0.497 881 P HA 0.138 nan 4.420 nan 0.000 0.271 881 P C -2.188 174.990 177.300 -0.204 0.000 1.233 881 P CA -1.177 61.796 63.100 -0.210 0.000 0.789 881 P CB -0.185 31.399 31.700 -0.193 0.000 0.951 882 P HA -0.177 nan 4.420 nan 0.000 0.217 882 P C 1.153 178.410 177.300 -0.073 0.000 1.148 882 P CA 1.640 64.697 63.100 -0.072 0.000 0.828 882 P CB -0.021 31.657 31.700 -0.035 0.000 0.783 883 E N -0.446 119.699 120.200 -0.091 0.000 2.208 883 E HA 0.059 4.407 4.350 -0.003 0.000 0.193 883 E C 0.997 177.560 176.600 -0.062 0.000 0.988 883 E CA 0.321 56.698 56.400 -0.039 0.000 0.828 883 E CB -0.716 29.014 29.700 0.050 0.000 0.763 883 E HN 0.169 nan 8.360 nan 0.000 0.478 884 A N 2.734 125.395 122.820 -0.265 0.000 2.511 884 A HA 0.174 4.492 4.320 -0.003 0.000 0.242 884 A C -2.148 175.446 177.584 0.016 0.000 1.069 884 A CA -1.118 50.804 52.037 -0.192 0.000 0.763 884 A CB -0.242 18.522 19.000 -0.393 0.000 1.001 884 A HN -0.042 nan 8.150 nan 0.000 0.498 885 P HA 0.094 nan 4.420 nan 0.000 0.271 885 P C 0.900 178.264 177.300 0.107 0.000 1.216 885 P CA -0.174 62.952 63.100 0.044 0.000 0.771 885 P CB 0.913 32.607 31.700 -0.011 0.000 0.864 886 V N 2.893 122.851 119.914 0.073 0.000 2.688 886 V HA -0.193 3.925 4.120 -0.003 0.000 0.256 886 V C 2.304 178.436 176.094 0.063 0.000 1.084 886 V CA 2.260 64.638 62.300 0.129 0.000 1.103 886 V CB -1.689 30.192 31.823 0.095 0.000 0.688 886 V HN 0.581 nan 8.190 nan 0.000 0.480 887 T N 0.568 115.027 114.554 -0.157 0.000 2.995 887 T HA -0.042 4.307 4.350 -0.003 0.000 0.269 887 T C 1.848 176.366 174.700 -0.302 0.000 1.091 887 T CA 1.144 62.962 62.100 -0.471 0.000 1.128 887 T CB -0.323 68.315 68.868 -0.383 0.000 0.891 887 T HN 0.628 nan 8.240 nan 0.000 0.492 888 G N -0.025 108.637 108.800 -0.231 0.000 2.708 888 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.210 888 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.210 888 G C -0.206 174.185 174.900 -0.849 0.000 1.141 888 G CA 0.253 45.031 45.100 -0.537 0.000 0.788 888 G HN 0.490 nan 8.290 nan 0.000 0.531 889 Y N -1.820 118.489 120.300 0.014 0.000 2.406 889 Y HA 0.412 4.961 4.550 -0.002 0.000 0.340 889 Y C 0.991 177.009 175.900 0.196 0.000 0.975 889 Y CA -1.129 57.019 58.100 0.081 0.000 1.056 889 Y CB 1.796 40.352 38.460 0.161 0.000 1.210 889 Y HN -0.071 nan 8.280 nan 0.000 0.448 890 M N 1.337 121.051 119.600 0.190 0.000 2.108 890 M HA -0.199 4.279 4.480 -0.003 0.000 0.257 890 M C -0.121 176.025 176.300 -0.258 0.000 1.071 890 M CA 2.341 57.602 55.300 -0.066 0.000 1.093 890 M CB -0.008 32.442 32.600 -0.251 0.000 1.345 890 M HN 0.734 nan 8.290 nan 0.000 0.403 891 F N 0.411 120.647 119.950 0.477 0.000 2.855 891 F HA 0.471 4.996 4.527 -0.002 0.000 0.317 891 F C 0.818 176.871 175.800 0.422 0.000 1.169 891 F CA 0.280 58.485 58.000 0.340 0.000 1.299 891 F CB 0.098 39.232 39.000 0.224 0.000 0.962 891 F HN 0.349 nan 8.300 nan 0.000 0.506 892 G N 0.882 110.032 108.800 0.583 0.000 2.698 892 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.225 892 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.225 892 G C -0.394 174.736 174.900 0.384 0.000 1.345 892 G CA -1.129 44.264 45.100 0.488 0.000 0.871 892 G HN 0.168 nan 8.290 nan 0.000 0.540 893 K N 1.323 121.838 120.400 0.190 0.000 2.187 893 K HA 0.468 4.787 4.320 -0.003 0.000 0.242 893 K C 0.886 177.479 176.600 -0.011 0.000 1.179 893 K CA 0.442 56.667 56.287 -0.104 0.000 1.097 893 K CB 0.466 32.854 32.500 -0.187 0.000 1.634 893 K HN 0.875 nan 8.250 nan 0.000 0.335 894 G N 1.425 110.155 108.800 -0.116 0.000 3.262 894 G HA2 0.613 4.571 3.960 -0.003 0.000 0.229 894 G HA3 0.613 4.571 3.960 -0.003 0.000 0.229 894 G C -0.778 173.986 174.900 -0.226 0.000 1.280 894 G CA -0.764 44.083 45.100 -0.421 0.000 0.951 894 G HN 0.298 nan 8.290 nan 0.000 0.589 895 I N 0.473 120.868 120.570 -0.291 0.000 2.406 895 I HA 0.337 4.506 4.170 -0.003 0.000 0.290 895 I C -1.256 174.751 176.117 -0.182 0.000 0.999 895 I CA -0.615 60.599 61.300 -0.143 0.000 1.124 895 I CB 1.768 39.701 38.000 -0.112 0.000 1.289 895 I HN 0.248 nan 8.210 nan 0.000 0.441 896 Y N 5.650 125.799 120.300 -0.251 0.000 2.334 896 Y HA 0.620 5.168 4.550 -0.003 0.000 0.328 896 Y C -0.335 175.348 175.900 -0.363 0.000 1.130 896 Y CA -0.545 57.467 58.100 -0.147 0.000 1.163 896 Y CB 1.059 39.473 38.460 -0.078 0.000 1.207 896 Y HN 0.299 nan 8.280 nan 0.000 0.471 897 F N 0.030 120.174 119.950 0.322 0.000 2.664 897 F HA 0.830 5.355 4.527 -0.002 0.000 0.317 897 F C -0.281 175.760 175.800 0.402 0.000 1.108 897 F CA -1.165 57.032 58.000 0.328 0.000 0.957 897 F CB 1.659 40.797 39.000 0.229 0.000 1.365 897 F HN 0.496 nan 8.300 nan 0.000 0.475 898 A N 0.092 123.291 122.820 0.632 0.000 2.532 898 A HA 0.627 4.946 4.320 -0.003 0.000 0.290 898 A C -0.993 176.970 177.584 0.632 0.000 1.143 898 A CA -0.457 51.938 52.037 0.595 0.000 0.728 898 A CB 1.268 20.523 19.000 0.425 0.000 1.317 898 A HN 0.768 nan 8.150 nan 0.000 0.414 899 D N -0.736 120.040 120.400 0.625 0.000 2.441 899 D HA 0.166 4.805 4.640 -0.003 0.000 0.210 899 D C -0.046 176.614 176.300 0.600 0.000 1.102 899 D CA 0.259 54.620 54.000 0.600 0.000 0.840 899 D CB 0.155 41.266 40.800 0.519 0.000 0.990 899 D HN 0.242 nan 8.370 nan 0.000 0.505 900 M N 1.382 121.223 119.600 0.401 0.000 2.149 900 M HA 0.196 4.674 4.480 -0.003 0.000 0.342 900 M C 1.055 177.248 176.300 -0.179 0.000 1.068 900 M CA -0.673 54.705 55.300 0.131 0.000 0.991 900 M CB 2.085 34.658 32.600 -0.045 0.000 1.596 900 M HN -0.156 nan 8.290 nan 0.000 0.439 901 V N 3.161 122.746 119.914 -0.549 0.000 2.568 901 V HA -0.226 3.893 4.120 -0.003 0.000 0.253 901 V C 2.022 177.698 176.094 -0.698 0.000 1.072 901 V CA 2.446 64.020 62.300 -1.210 0.000 1.084 901 V CB 0.155 31.238 31.823 -1.234 0.000 0.676 901 V HN 0.987 nan 8.190 nan 0.000 0.469 902 S N -0.428 114.980 115.700 -0.487 0.000 2.353 902 S HA -0.269 4.200 4.470 -0.003 0.000 0.222 902 S C 1.923 176.415 174.600 -0.179 0.000 1.035 902 S CA 2.241 60.236 58.200 -0.342 0.000 1.025 902 S CB -0.364 62.751 63.200 -0.141 0.000 0.902 902 S HN 0.724 nan 8.310 nan 0.000 0.440 903 K N 0.906 121.253 120.400 -0.087 0.000 2.009 903 K HA -0.070 4.248 4.320 -0.003 0.000 0.210 903 K C 2.254 178.936 176.600 0.136 0.000 1.049 903 K CA 1.785 58.121 56.287 0.081 0.000 0.929 903 K CB -0.309 32.313 32.500 0.204 0.000 0.714 903 K HN 0.182 nan 8.250 nan 0.000 0.440 904 S N 0.335 116.080 115.700 0.076 0.000 2.368 904 S HA -0.093 4.375 4.470 -0.003 0.000 0.224 904 S C 2.026 176.669 174.600 0.072 0.000 1.029 904 S CA 0.979 59.256 58.200 0.129 0.000 0.988 904 S CB -0.364 62.871 63.200 0.059 0.000 0.838 904 S HN 0.536 nan 8.310 nan 0.000 0.462 905 A N 2.844 125.615 122.820 -0.081 0.000 1.958 905 A HA -0.223 4.095 4.320 -0.003 0.000 0.221 905 A C 1.826 179.446 177.584 0.060 0.000 1.178 905 A CA 1.776 53.822 52.037 0.015 0.000 0.642 905 A CB -0.775 18.145 19.000 -0.132 0.000 0.816 905 A HN 0.464 nan 8.150 nan 0.000 0.453 906 N N -1.224 117.416 118.700 -0.100 0.000 2.364 906 N HA -0.142 4.596 4.740 -0.003 0.000 0.183 906 N C 0.918 176.076 175.510 -0.586 0.000 1.022 906 N CA 1.267 54.130 53.050 -0.313 0.000 0.883 906 N CB -0.507 37.694 38.487 -0.477 0.000 0.965 906 N HN 0.702 nan 8.380 nan 0.000 0.438 907 Y N -0.470 119.653 120.300 -0.294 0.000 2.529 907 Y HA 0.076 4.624 4.550 -0.003 0.000 0.290 907 Y C 1.983 177.681 175.900 -0.335 0.000 1.177 907 Y CA -0.160 57.703 58.100 -0.395 0.000 1.305 907 Y CB -0.207 38.126 38.460 -0.212 0.000 1.047 907 Y HN 0.066 nan 8.280 nan 0.000 0.522 908 C N -1.523 117.677 119.300 -0.167 0.000 2.468 908 C HA -0.049 4.409 4.460 -0.003 0.000 0.277 908 C C 0.558 175.473 174.990 -0.125 0.000 1.400 908 C CA 0.633 59.607 59.018 -0.072 0.000 1.770 908 C CB -1.419 26.266 27.740 -0.092 0.000 1.905 908 C HN 0.708 nan 8.230 nan 0.000 0.519 909 H N 0.971 119.937 119.070 -0.174 0.000 2.748 909 H HA -0.144 4.411 4.556 -0.003 0.000 0.322 909 H C 0.654 175.820 175.328 -0.270 0.000 1.208 909 H CA 0.508 56.441 56.048 -0.191 0.000 1.151 909 H CB -1.552 28.139 29.762 -0.118 0.000 1.505 909 H HN 0.645 nan 8.280 nan 0.000 0.429 910 T N -2.252 112.071 114.554 -0.385 0.000 2.849 910 T HA 0.776 5.125 4.350 -0.003 0.000 0.276 910 T C 0.696 175.215 174.700 -0.301 0.000 0.971 910 T CA -0.186 61.646 62.100 -0.446 0.000 0.949 910 T CB 2.588 70.884 68.868 -0.953 0.000 1.093 910 T HN 0.614 nan 8.240 nan 0.000 0.545 911 S N -1.372 114.146 115.700 -0.303 0.000 2.661 911 S HA 0.313 4.782 4.470 -0.003 0.000 0.268 911 S C 0.714 174.982 174.600 -0.554 0.000 1.162 911 S CA -0.914 56.987 58.200 -0.499 0.000 0.817 911 S CB 1.393 64.397 63.200 -0.325 0.000 1.141 911 S HN 0.617 nan 8.310 nan 0.000 0.477 912 Q N 0.241 119.612 119.800 -0.715 0.000 2.096 912 Q HA -0.112 4.227 4.340 -0.003 0.000 0.204 912 Q C 2.191 178.089 176.000 -0.171 0.000 0.982 912 Q CA 2.131 57.700 55.803 -0.390 0.000 0.850 912 Q CB -0.717 27.840 28.738 -0.302 0.000 0.901 912 Q HN 0.893 nan 8.270 nan 0.000 0.422 913 A N 0.048 122.763 122.820 -0.176 0.000 2.066 913 A HA -0.084 4.235 4.320 -0.003 0.000 0.218 913 A C 0.486 178.016 177.584 -0.090 0.000 1.157 913 A CA 1.169 53.140 52.037 -0.109 0.000 0.670 913 A CB 0.187 19.122 19.000 -0.107 0.000 0.804 913 A HN 0.273 nan 8.150 nan 0.000 0.453 914 D N -1.787 118.545 120.400 -0.113 0.000 2.429 914 D HA 0.228 4.866 4.640 -0.003 0.000 0.255 914 D C -2.300 173.939 176.300 -0.102 0.000 1.257 914 D CA -1.418 52.528 54.000 -0.091 0.000 0.890 914 D CB 1.296 42.034 40.800 -0.103 0.000 1.267 914 D HN 0.052 nan 8.370 nan 0.000 0.521 915 P HA 0.106 nan 4.420 nan 0.000 0.245 915 P C 0.197 177.530 177.300 0.055 0.000 1.206 915 P CA 0.019 63.146 63.100 0.045 0.000 0.781 915 P CB 0.461 32.246 31.700 0.143 0.000 0.994 916 I N 0.766 121.342 120.570 0.011 0.000 2.315 916 I HA 0.427 4.595 4.170 -0.003 0.000 0.291 916 I C 1.019 177.126 176.117 -0.016 0.000 1.006 916 I CA -0.450 60.880 61.300 0.050 0.000 1.265 916 I CB 0.905 38.929 38.000 0.040 0.000 1.387 916 I HN -0.128 nan 8.210 nan 0.000 0.475 917 G N 6.491 115.330 108.800 0.065 0.000 2.537 917 G HA2 0.755 4.714 3.960 -0.003 0.000 0.308 917 G HA3 0.755 4.714 3.960 -0.003 0.000 0.308 917 G C -1.081 173.852 174.900 0.054 0.000 1.237 917 G CA -0.624 44.487 45.100 0.020 0.000 0.968 917 G HN 0.421 nan 8.290 nan 0.000 0.481 918 L N 0.552 121.750 121.223 -0.041 0.000 2.334 918 L HA 0.691 5.030 4.340 -0.003 0.000 0.276 918 L C -0.559 176.339 176.870 0.046 0.000 1.014 918 L CA -0.870 53.845 54.840 -0.210 0.000 0.815 918 L CB 2.077 43.579 42.059 -0.929 0.000 1.268 918 L HN 0.393 nan 8.230 nan 0.000 0.428 919 I N 2.311 122.965 120.570 0.140 0.000 2.752 919 I HA 0.422 4.590 4.170 -0.003 0.000 0.295 919 I C -1.364 175.012 176.117 0.431 0.000 1.219 919 I CA -0.502 61.000 61.300 0.336 0.000 1.030 919 I CB 2.423 40.550 38.000 0.210 0.000 1.259 919 I HN 0.476 nan 8.210 nan 0.000 0.423 920 L N 6.764 128.306 121.223 0.532 0.000 2.344 920 L HA 0.553 4.891 4.340 -0.003 0.000 0.272 920 L C -1.008 176.140 176.870 0.462 0.000 1.035 920 L CA -0.773 54.358 54.840 0.484 0.000 0.807 920 L CB 1.754 44.087 42.059 0.457 0.000 1.237 920 L HN 0.444 nan 8.230 nan 0.000 0.442 921 L N 1.715 123.131 121.223 0.321 0.000 2.342 921 L HA 0.626 4.964 4.340 -0.003 0.000 0.276 921 L C -0.029 176.918 176.870 0.130 0.000 0.997 921 L CA -0.309 54.612 54.840 0.136 0.000 0.838 921 L CB 1.685 43.778 42.059 0.056 0.000 1.224 921 L HN 0.678 nan 8.230 nan 0.000 0.416 922 G N 1.815 110.661 108.800 0.076 0.000 2.482 922 G HA2 0.384 4.342 3.960 -0.003 0.000 0.317 922 G HA3 0.384 4.342 3.960 -0.003 0.000 0.317 922 G C -1.283 173.488 174.900 -0.215 0.000 1.241 922 G CA -0.378 44.699 45.100 -0.038 0.000 0.967 922 G HN 0.527 nan 8.290 nan 0.000 0.482 923 E N 0.425 120.462 120.200 -0.271 0.000 2.223 923 E HA 0.359 4.707 4.350 -0.003 0.000 0.282 923 E C -0.823 175.548 176.600 -0.382 0.000 1.046 923 E CA -0.442 55.777 56.400 -0.302 0.000 0.857 923 E CB 1.524 31.036 29.700 -0.313 0.000 1.055 923 E HN 0.306 nan 8.360 nan 0.000 0.409 924 V N 3.634 123.329 119.914 -0.365 0.000 2.444 924 V HA 0.602 4.720 4.120 -0.003 0.000 0.294 924 V C -0.484 175.498 176.094 -0.186 0.000 1.022 924 V CA -0.464 61.616 62.300 -0.368 0.000 0.850 924 V CB 1.280 32.640 31.823 -0.772 0.000 0.992 924 V HN 0.750 nan 8.190 nan 0.000 0.426 925 A N 6.814 129.612 122.820 -0.037 0.000 2.785 925 A HA 0.415 4.734 4.320 -0.003 0.000 0.294 925 A C 0.866 178.385 177.584 -0.109 0.000 1.597 925 A CA -0.091 51.923 52.037 -0.037 0.000 1.283 925 A CB -0.370 18.639 19.000 0.015 0.000 1.088 925 A HN 1.040 nan 8.150 nan 0.000 0.568 926 L N 2.455 123.605 121.223 -0.123 0.000 2.131 926 L HA 0.137 4.475 4.340 -0.003 0.000 0.206 926 L C 2.072 178.916 176.870 -0.043 0.000 1.087 926 L CA 0.889 55.690 54.840 -0.065 0.000 0.767 926 L CB -0.945 41.080 42.059 -0.056 0.000 0.917 926 L HN 0.919 nan 8.230 nan 0.000 0.441 927 G N 0.657 109.306 108.800 -0.252 0.000 2.596 927 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.295 927 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.295 927 G C -0.020 174.868 174.900 -0.021 0.000 1.240 927 G CA 0.030 44.839 45.100 -0.484 0.000 0.985 927 G HN 0.353 nan 8.290 nan 0.000 0.555 928 N N 1.720 120.694 118.700 0.456 0.000 2.411 928 N HA 0.406 5.145 4.740 -0.003 0.000 0.259 928 N C 0.424 176.056 175.510 0.204 0.000 1.103 928 N CA 0.275 53.518 53.050 0.321 0.000 0.954 928 N CB 0.634 39.282 38.487 0.267 0.000 1.085 928 N HN 0.481 nan 8.380 nan 0.000 0.485 929 M N 1.923 121.628 119.600 0.175 0.000 2.216 929 M HA 0.136 4.615 4.480 -0.003 0.000 0.356 929 M C -0.262 176.148 176.300 0.182 0.000 1.205 929 M CA -0.596 54.800 55.300 0.161 0.000 1.122 929 M CB 0.745 33.431 32.600 0.144 0.000 1.571 929 M HN 0.336 nan 8.290 nan 0.000 0.464 930 Y N 4.056 124.362 120.300 0.010 0.000 2.595 930 Y HA 0.208 4.756 4.550 -0.003 0.000 0.347 930 Y C -0.341 175.535 175.900 -0.040 0.000 1.025 930 Y CA -1.236 56.855 58.100 -0.015 0.000 1.295 930 Y CB 0.051 38.495 38.460 -0.026 0.000 1.147 930 Y HN 0.590 nan 8.280 nan 0.000 0.515 931 E N 7.196 127.355 120.200 -0.068 0.000 2.290 931 E HA 0.292 4.641 4.350 -0.003 0.000 0.277 931 E C -0.873 175.539 176.600 -0.313 0.000 1.035 931 E CA -0.194 56.096 56.400 -0.184 0.000 0.873 931 E CB 1.385 31.047 29.700 -0.064 0.000 1.029 931 E HN 0.577 nan 8.360 nan 0.000 0.419 932 L N 2.414 123.442 121.223 -0.326 0.000 2.354 932 L HA 0.342 4.681 4.340 -0.003 0.000 0.269 932 L C 0.892 177.714 176.870 -0.080 0.000 1.005 932 L CA -0.758 53.943 54.840 -0.233 0.000 0.819 932 L CB 1.794 43.717 42.059 -0.227 0.000 1.311 932 L HN 0.447 nan 8.230 nan 0.000 0.423 933 K N 0.863 121.255 120.400 -0.013 0.000 2.360 933 K HA 0.182 4.501 4.320 -0.003 0.000 0.196 933 K C -0.171 176.470 176.600 0.068 0.000 1.049 933 K CA 0.088 56.387 56.287 0.020 0.000 1.049 933 K CB 0.417 32.917 32.500 0.000 0.000 0.881 933 K HN 0.673 nan 8.250 nan 0.000 0.542 934 N N -0.233 118.527 118.700 0.101 0.000 2.647 934 N HA 0.357 5.096 4.740 -0.003 0.000 0.266 934 N C -1.143 174.413 175.510 0.076 0.000 1.373 934 N CA -0.818 52.274 53.050 0.070 0.000 0.807 934 N CB 1.379 39.873 38.487 0.012 0.000 1.513 934 N HN -0.180 nan 8.380 nan 0.000 0.505 935 A N 0.218 122.951 122.820 -0.146 0.000 2.507 935 A HA 0.402 4.720 4.320 -0.003 0.000 0.235 935 A C 0.097 177.498 177.584 -0.306 0.000 1.070 935 A CA 0.189 51.952 52.037 -0.458 0.000 0.768 935 A CB 0.004 18.729 19.000 -0.458 0.000 1.011 935 A HN 0.679 nan 8.150 nan 0.000 0.502 936 S N 0.322 115.804 115.700 -0.363 0.000 2.599 936 S HA 0.306 4.775 4.470 -0.003 0.000 0.269 936 S C -0.945 173.569 174.600 -0.143 0.000 1.135 936 S CA -0.720 57.359 58.200 -0.202 0.000 1.027 936 S CB 0.117 63.350 63.200 0.055 0.000 1.129 936 S HN 0.686 nan 8.310 nan 0.000 0.458 937 H N 4.960 124.086 119.070 0.093 0.000 3.220 937 H HA 0.227 4.781 4.556 -0.003 0.000 0.225 937 H C 0.539 175.940 175.328 0.121 0.000 1.869 937 H CA 0.042 56.161 56.048 0.119 0.000 1.428 937 H CB -0.925 28.888 29.762 0.085 0.000 1.792 937 H HN 0.535 nan 8.280 nan 0.000 0.595 938 I N 1.160 121.855 120.570 0.209 0.000 2.826 938 I HA -0.173 3.995 4.170 -0.003 0.000 0.295 938 I C 1.168 177.306 176.117 0.035 0.000 1.213 938 I CA 0.724 62.084 61.300 0.100 0.000 1.436 938 I CB 0.653 38.684 38.000 0.052 0.000 1.348 938 I HN 0.360 nan 8.210 nan 0.000 0.570 939 T N 4.419 118.965 114.554 -0.013 0.000 3.138 939 T HA 0.138 4.486 4.350 -0.003 0.000 0.245 939 T C 0.487 175.129 174.700 -0.097 0.000 0.982 939 T CA 0.102 62.187 62.100 -0.026 0.000 1.134 939 T CB 0.294 69.167 68.868 0.008 0.000 1.032 939 T HN 0.420 nan 8.240 nan 0.000 0.442 940 K N 1.177 121.521 120.400 -0.094 0.000 2.164 940 K HA 0.596 4.914 4.320 -0.003 0.000 0.258 940 K C -1.532 174.967 176.600 -0.169 0.000 0.951 940 K CA -0.804 55.414 56.287 -0.115 0.000 0.844 940 K CB 1.904 34.359 32.500 -0.076 0.000 1.099 940 K HN -0.039 nan 8.250 nan 0.000 0.435 941 L N 3.981 125.090 121.223 -0.191 0.000 2.295 941 L HA 0.382 4.721 4.340 -0.003 0.000 0.285 941 L C -2.355 174.387 176.870 -0.213 0.000 1.035 941 L CA -2.079 52.635 54.840 -0.211 0.000 0.806 941 L CB 0.740 42.688 42.059 -0.184 0.000 1.214 941 L HN 0.439 nan 8.230 nan 0.000 0.426 942 P HA 0.038 nan 4.420 nan 0.000 0.266 942 P C -0.949 176.211 177.300 -0.233 0.000 1.193 942 P CA -0.190 62.718 63.100 -0.320 0.000 0.770 942 P CB 0.267 31.638 31.700 -0.549 0.000 0.836 943 K N 2.035 122.333 120.400 -0.171 0.000 2.484 943 K HA 0.173 4.492 4.320 -0.003 0.000 0.280 943 K C 1.482 177.991 176.600 -0.150 0.000 1.013 943 K CA 1.199 57.407 56.287 -0.132 0.000 1.029 943 K CB -0.710 31.735 32.500 -0.091 0.000 0.902 943 K HN 0.868 nan 8.250 nan 0.000 0.481 944 G N 2.021 110.720 108.800 -0.169 0.000 2.176 944 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.253 944 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.253 944 G C -0.113 174.584 174.900 -0.338 0.000 0.979 944 G CA 0.007 44.991 45.100 -0.194 0.000 0.641 944 G HN 0.422 nan 8.290 nan 0.000 0.530 945 K N -0.263 119.922 120.400 -0.359 0.000 2.164 945 K HA 0.679 4.997 4.320 -0.003 0.000 0.258 945 K C 0.378 176.732 176.600 -0.410 0.000 0.951 945 K CA -0.627 55.476 56.287 -0.305 0.000 0.844 945 K CB 1.281 33.684 32.500 -0.162 0.000 1.099 945 K HN 0.417 nan 8.250 nan 0.000 0.435 946 H N -1.498 117.615 119.070 0.073 0.000 2.885 946 H HA 0.127 4.681 4.556 -0.003 0.000 0.260 946 H C 0.228 175.622 175.328 0.110 0.000 0.985 946 H CA -0.041 56.056 56.048 0.082 0.000 1.210 946 H CB 0.855 30.649 29.762 0.054 0.000 1.466 946 H HN 0.655 nan 8.280 nan 0.000 0.493 947 S N -0.694 115.134 115.700 0.213 0.000 2.672 947 S HA 0.583 5.052 4.470 -0.003 0.000 0.271 947 S C -1.245 173.491 174.600 0.226 0.000 1.171 947 S CA -0.968 57.367 58.200 0.225 0.000 0.817 947 S CB 1.740 65.029 63.200 0.149 0.000 1.150 947 S HN -0.095 nan 8.310 nan 0.000 0.478 948 V N 1.051 121.077 119.914 0.187 0.000 2.628 948 V HA 0.713 4.832 4.120 -0.003 0.000 0.306 948 V C -0.548 175.463 176.094 -0.138 0.000 1.045 948 V CA -0.614 61.703 62.300 0.029 0.000 0.905 948 V CB 1.793 33.617 31.823 0.002 0.000 0.997 948 V HN 0.967 nan 8.190 nan 0.000 0.436 949 K N 2.831 123.081 120.400 -0.251 0.000 2.604 949 K HA 0.588 4.906 4.320 -0.003 0.000 0.247 949 K C -0.034 176.294 176.600 -0.454 0.000 0.956 949 K CA -0.422 55.655 56.287 -0.350 0.000 0.896 949 K CB 1.302 33.683 32.500 -0.198 0.000 1.131 949 K HN 0.892 nan 8.250 nan 0.000 0.440 950 G N 4.977 113.440 108.800 -0.563 0.000 2.358 950 G HA2 0.278 4.237 3.960 -0.003 0.000 0.273 950 G HA3 0.278 4.237 3.960 -0.003 0.000 0.273 950 G C -0.152 174.624 174.900 -0.206 0.000 1.215 950 G CA -0.566 44.302 45.100 -0.385 0.000 0.910 950 G HN 0.545 nan 8.290 nan 0.000 0.467 951 L N 2.345 123.494 121.223 -0.123 0.000 2.349 951 L HA 0.558 4.897 4.340 -0.003 0.000 0.275 951 L C 1.082 177.931 176.870 -0.035 0.000 1.115 951 L CA -0.420 54.373 54.840 -0.078 0.000 0.820 951 L CB 1.111 43.137 42.059 -0.055 0.000 1.135 951 L HN 0.564 nan 8.230 nan 0.000 0.445 952 G N 1.309 110.093 108.800 -0.026 0.000 2.568 952 G HA2 0.384 4.342 3.960 -0.003 0.000 0.313 952 G HA3 0.384 4.342 3.960 -0.003 0.000 0.313 952 G C 0.156 175.025 174.900 -0.052 0.000 1.227 952 G CA -0.590 44.484 45.100 -0.043 0.000 0.979 952 G HN 0.652 nan 8.290 nan 0.000 0.486 953 K N -0.894 119.439 120.400 -0.112 0.000 2.288 953 K HA 0.051 4.369 4.320 -0.003 0.000 0.201 953 K C 0.372 176.943 176.600 -0.048 0.000 1.048 953 K CA 0.922 57.157 56.287 -0.086 0.000 0.956 953 K CB 0.075 32.502 32.500 -0.122 0.000 0.746 953 K HN 0.404 nan 8.250 nan 0.000 0.461 954 T N 0.208 114.738 114.554 -0.040 0.000 2.900 954 T HA 0.670 5.019 4.350 -0.003 0.000 0.295 954 T C -1.108 173.705 174.700 0.188 0.000 1.044 954 T CA -0.855 61.300 62.100 0.090 0.000 0.995 954 T CB 2.117 71.094 68.868 0.181 0.000 1.072 954 T HN 0.152 nan 8.240 nan 0.000 0.473 955 A N 2.591 125.519 122.820 0.180 0.000 2.601 955 A HA 0.831 5.150 4.320 -0.003 0.000 0.291 955 A C -3.256 174.432 177.584 0.173 0.000 1.075 955 A CA -1.647 50.510 52.037 0.201 0.000 0.671 955 A CB 0.775 19.875 19.000 0.167 0.000 1.277 955 A HN 0.548 nan 8.150 nan 0.000 0.417 956 P HA 0.172 nan 4.420 nan 0.000 0.269 956 P C -0.841 176.524 177.300 0.108 0.000 1.209 956 P CA 0.160 63.353 63.100 0.155 0.000 0.776 956 P CB 0.400 32.207 31.700 0.179 0.000 0.876 957 D N 4.060 124.510 120.400 0.083 0.000 2.389 957 D HA -0.018 4.620 4.640 -0.003 0.000 0.263 957 D C -1.085 175.243 176.300 0.047 0.000 1.255 957 D CA -1.684 52.352 54.000 0.059 0.000 0.914 957 D CB 0.283 41.111 40.800 0.047 0.000 1.116 957 D HN 0.222 nan 8.370 nan 0.000 0.502 958 P HA -0.133 nan 4.420 nan 0.000 0.223 958 P C 1.162 178.474 177.300 0.019 0.000 1.144 958 P CA 0.763 63.883 63.100 0.035 0.000 0.783 958 P CB 0.269 31.994 31.700 0.041 0.000 0.771 959 T N 0.642 115.207 114.554 0.019 0.000 2.674 959 T HA -0.090 4.259 4.350 -0.003 0.000 0.265 959 T C 1.928 176.630 174.700 0.003 0.000 1.039 959 T CA 1.831 63.938 62.100 0.012 0.000 1.150 959 T CB -0.722 68.155 68.868 0.014 0.000 0.864 959 T HN 0.125 nan 8.240 nan 0.000 0.427 960 A N 1.116 123.938 122.820 0.003 0.000 2.235 960 A HA 0.151 4.469 4.320 -0.003 0.000 0.208 960 A C 1.206 178.772 177.584 -0.031 0.000 1.172 960 A CA 0.266 52.299 52.037 -0.008 0.000 0.786 960 A CB -0.654 18.347 19.000 0.002 0.000 0.804 960 A HN 0.389 nan 8.150 nan 0.000 0.479 961 T N 2.336 116.870 114.554 -0.033 0.000 2.831 961 T HA 0.296 4.644 4.350 -0.003 0.000 0.291 961 T C 0.461 175.121 174.700 -0.067 0.000 0.981 961 T CA 0.663 62.726 62.100 -0.062 0.000 1.174 961 T CB 0.290 69.131 68.868 -0.044 0.000 0.929 961 T HN 0.409 nan 8.240 nan 0.000 0.532 962 T N 2.814 117.308 114.554 -0.099 0.000 2.889 962 T HA 0.599 4.947 4.350 -0.003 0.000 0.278 962 T C 0.329 174.974 174.700 -0.091 0.000 0.995 962 T CA -0.739 61.311 62.100 -0.083 0.000 0.966 962 T CB 1.517 70.335 68.868 -0.083 0.000 1.237 962 T HN 0.458 nan 8.240 nan 0.000 0.591 963 T N 1.553 116.067 114.554 -0.068 0.000 2.908 963 T HA 0.678 5.026 4.350 -0.003 0.000 0.290 963 T C -1.411 173.259 174.700 -0.050 0.000 1.034 963 T CA -0.618 61.447 62.100 -0.058 0.000 1.010 963 T CB 0.891 69.737 68.868 -0.036 0.000 1.068 963 T HN 0.379 nan 8.240 nan 0.000 0.481 964 L N 3.016 124.215 121.223 -0.040 0.000 2.504 964 L HA 0.322 4.660 4.340 -0.003 0.000 0.265 964 L C -0.756 176.116 176.870 0.003 0.000 0.975 964 L CA -0.286 54.544 54.840 -0.016 0.000 0.864 964 L CB 1.075 43.124 42.059 -0.015 0.000 1.212 964 L HN 0.850 nan 8.230 nan 0.000 0.416 965 D N 3.668 124.072 120.400 0.008 0.000 2.800 965 D HA -0.174 4.464 4.640 -0.003 0.000 0.232 965 D C 1.051 177.354 176.300 0.006 0.000 1.137 965 D CA 1.817 55.824 54.000 0.012 0.000 0.718 965 D CB -0.666 40.148 40.800 0.022 0.000 1.084 965 D HN 1.151 nan 8.370 nan 0.000 0.432 966 G N -2.286 106.513 108.800 -0.002 0.000 2.179 966 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.260 966 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.260 966 G C 0.349 175.243 174.900 -0.009 0.000 0.977 966 G CA 0.295 45.393 45.100 -0.002 0.000 0.641 966 G HN 0.946 nan 8.290 nan 0.000 0.533 967 V N 0.968 120.870 119.914 -0.020 0.000 2.435 967 V HA 0.444 4.563 4.120 -0.003 0.000 0.290 967 V C 0.499 176.553 176.094 -0.067 0.000 1.030 967 V CA -0.942 61.334 62.300 -0.040 0.000 0.881 967 V CB 1.756 33.553 31.823 -0.044 0.000 0.983 967 V HN 0.375 nan 8.190 nan 0.000 0.445 968 E N 2.612 122.764 120.200 -0.081 0.000 2.344 968 E HA 0.313 4.662 4.350 -0.003 0.000 0.270 968 E C -1.015 175.486 176.600 -0.165 0.000 1.021 968 E CA -0.206 56.131 56.400 -0.104 0.000 0.887 968 E CB 1.453 31.103 29.700 -0.084 0.000 0.997 968 E HN 0.451 nan 8.360 nan 0.000 0.429 969 V N 5.611 125.397 119.914 -0.213 0.000 2.326 969 V HA 0.188 4.307 4.120 -0.003 0.000 0.281 969 V C -2.221 173.616 176.094 -0.429 0.000 1.015 969 V CA -1.821 60.244 62.300 -0.392 0.000 0.823 969 V CB 1.250 32.832 31.823 -0.401 0.000 1.009 969 V HN 0.566 nan 8.190 nan 0.000 0.436 970 P HA 0.114 nan 4.420 nan 0.000 0.225 970 P C 0.659 177.813 177.300 -0.244 0.000 1.768 970 P CA -0.222 62.753 63.100 -0.208 0.000 0.943 970 P CB -0.204 31.490 31.700 -0.012 0.000 1.936 971 L N -2.489 118.523 121.223 -0.352 0.000 2.645 971 L HA 0.327 4.665 4.340 -0.003 0.000 0.235 971 L C 1.034 177.925 176.870 0.034 0.000 1.150 971 L CA -0.112 54.629 54.840 -0.165 0.000 0.911 971 L CB -1.276 40.662 42.059 -0.202 0.000 1.077 971 L HN -0.062 nan 8.230 nan 0.000 0.438 972 G N -0.097 108.723 108.800 0.033 0.000 2.667 972 G HA2 0.034 3.992 3.960 -0.003 0.000 0.250 972 G HA3 0.034 3.992 3.960 -0.003 0.000 0.250 972 G C -0.177 174.782 174.900 0.097 0.000 1.212 972 G CA -0.525 44.610 45.100 0.057 0.000 0.874 972 G HN 0.319 nan 8.290 nan 0.000 0.561 973 N N -0.481 118.266 118.700 0.078 0.000 2.503 973 N HA 0.154 4.893 4.740 -0.003 0.000 0.267 973 N C 0.835 176.400 175.510 0.091 0.000 1.214 973 N CA 0.170 53.269 53.050 0.081 0.000 0.959 973 N CB 1.034 39.554 38.487 0.056 0.000 1.142 973 N HN 0.531 nan 8.380 nan 0.000 0.455 974 G N 2.263 111.121 108.800 0.096 0.000 2.369 974 G HA2 0.184 4.143 3.960 -0.003 0.000 0.287 974 G HA3 0.184 4.143 3.960 -0.003 0.000 0.287 974 G C 0.023 174.978 174.900 0.091 0.000 1.009 974 G CA 0.039 45.206 45.100 0.111 0.000 1.393 974 G HN 0.381 nan 8.290 nan 0.000 0.432 975 I N 1.912 122.536 120.570 0.090 0.000 2.437 975 I HA 0.266 4.435 4.170 -0.003 0.000 0.298 975 I C 0.853 177.010 176.117 0.067 0.000 0.984 975 I CA -0.726 60.614 61.300 0.066 0.000 1.214 975 I CB 1.986 40.020 38.000 0.057 0.000 1.365 975 I HN 0.456 nan 8.210 nan 0.000 0.469 976 S N 3.416 119.144 115.700 0.047 0.000 2.528 976 S HA 0.431 4.899 4.470 -0.003 0.000 0.277 976 S C 0.202 174.820 174.600 0.030 0.000 1.297 976 S CA -0.717 57.503 58.200 0.034 0.000 1.052 976 S CB 0.300 63.510 63.200 0.017 0.000 0.917 976 S HN 0.725 nan 8.310 nan 0.000 0.492 977 T N -0.288 114.282 114.554 0.027 0.000 2.913 977 T HA 0.514 4.863 4.350 -0.003 0.000 0.287 977 T C 1.439 176.147 174.700 0.013 0.000 1.008 977 T CA -0.351 61.764 62.100 0.025 0.000 1.067 977 T CB 0.950 69.834 68.868 0.027 0.000 0.996 977 T HN 0.731 nan 8.240 nan 0.000 0.513 978 G N 1.051 109.859 108.800 0.014 0.000 2.586 978 G HA2 0.031 3.990 3.960 -0.003 0.000 0.215 978 G HA3 0.031 3.990 3.960 -0.003 0.000 0.215 978 G C 0.603 175.506 174.900 0.004 0.000 1.128 978 G CA -0.008 45.097 45.100 0.009 0.000 0.774 978 G HN 0.956 nan 8.290 nan 0.000 0.543 979 I N 0.549 121.120 120.570 0.002 0.000 2.416 979 I HA 0.207 4.375 4.170 -0.003 0.000 0.288 979 I C 0.812 176.924 176.117 -0.009 0.000 1.051 979 I CA -0.676 60.622 61.300 -0.003 0.000 1.375 979 I CB 0.968 38.965 38.000 -0.004 0.000 1.407 979 I HN 0.105 nan 8.210 nan 0.000 0.516 980 N N 5.292 123.987 118.700 -0.008 0.000 2.382 980 N HA -0.081 4.658 4.740 -0.003 0.000 0.200 980 N C 0.457 175.960 175.510 -0.012 0.000 1.122 980 N CA 0.099 53.142 53.050 -0.012 0.000 0.870 980 N CB -0.199 38.283 38.487 -0.008 0.000 1.176 980 N HN 0.723 nan 8.380 nan 0.000 0.474 981 D N 0.603 120.999 120.400 -0.007 0.000 2.400 981 D HA 0.010 4.649 4.640 -0.003 0.000 0.243 981 D C -0.286 176.011 176.300 -0.005 0.000 1.184 981 D CA -0.022 53.975 54.000 -0.005 0.000 0.853 981 D CB -0.361 40.438 40.800 -0.001 0.000 0.944 981 D HN 0.076 nan 8.370 nan 0.000 0.501 982 T N -1.032 113.516 114.554 -0.009 0.000 2.895 982 T HA 0.263 4.612 4.350 -0.003 0.000 0.283 982 T C 1.041 175.737 174.700 -0.007 0.000 1.014 982 T CA -0.639 61.458 62.100 -0.005 0.000 1.037 982 T CB 1.413 70.274 68.868 -0.011 0.000 1.006 982 T HN 0.178 nan 8.240 nan 0.000 0.468 983 C N 3.539 122.845 119.300 0.009 0.000 2.485 983 C HA 0.310 4.768 4.460 -0.003 0.000 0.277 983 C C 0.979 175.974 174.990 0.008 0.000 1.376 983 C CA -0.389 58.634 59.018 0.009 0.000 1.759 983 C CB -1.152 26.599 27.740 0.019 0.000 1.970 983 C HN 0.604 nan 8.230 nan 0.000 0.509 984 L N 1.230 122.465 121.223 0.019 0.000 2.371 984 L HA 0.219 4.557 4.340 -0.003 0.000 0.272 984 L C 0.980 177.791 176.870 -0.098 0.000 1.124 984 L CA -0.192 54.656 54.840 0.013 0.000 0.816 984 L CB 0.581 42.687 42.059 0.078 0.000 1.129 984 L HN 0.242 nan 8.230 nan 0.000 0.448 985 L N 2.239 123.341 121.223 -0.202 0.000 2.249 985 L HA 0.045 4.384 4.340 -0.003 0.000 0.207 985 L C -0.265 176.052 176.870 -0.921 0.000 1.090 985 L CA 0.843 55.339 54.840 -0.574 0.000 0.802 985 L CB 0.053 41.669 42.059 -0.739 0.000 0.947 985 L HN 0.465 nan 8.230 nan 0.000 0.453 986 Y N -1.715 118.630 120.300 0.074 0.000 2.576 986 Y HA 0.347 4.895 4.550 -0.003 0.000 0.346 986 Y C 0.038 175.987 175.900 0.082 0.000 1.018 986 Y CA -1.864 56.289 58.100 0.088 0.000 1.050 986 Y CB 0.548 39.084 38.460 0.127 0.000 1.280 986 Y HN -0.168 nan 8.280 nan 0.000 0.474 987 N N 1.586 120.411 118.700 0.208 0.000 2.482 987 N HA 0.182 4.920 4.740 -0.003 0.000 0.260 987 N C -0.931 174.586 175.510 0.012 0.000 1.236 987 N CA -0.002 53.046 53.050 -0.004 0.000 0.938 987 N CB 0.534 38.948 38.487 -0.122 0.000 1.128 987 N HN 0.657 nan 8.380 nan 0.000 0.448 988 E N 0.712 120.796 120.200 -0.194 0.000 2.292 988 E HA 0.316 4.665 4.350 -0.003 0.000 0.272 988 E C -1.252 175.175 176.600 -0.289 0.000 0.881 988 E CA -0.513 55.880 56.400 -0.011 0.000 0.754 988 E CB 1.489 31.311 29.700 0.204 0.000 1.201 988 E HN 0.416 nan 8.360 nan 0.000 0.425 989 Y N 1.597 121.965 120.300 0.113 0.000 2.376 989 Y HA 0.502 5.050 4.550 -0.002 0.000 0.340 989 Y C -0.397 175.488 175.900 -0.025 0.000 0.965 989 Y CA -0.924 57.197 58.100 0.035 0.000 1.078 989 Y CB 1.122 39.636 38.460 0.090 0.000 1.193 989 Y HN 0.329 nan 8.280 nan 0.000 0.452 990 I N 3.933 124.468 120.570 -0.059 0.000 2.466 990 I HA 0.540 4.708 4.170 -0.003 0.000 0.289 990 I C -0.671 175.260 176.117 -0.309 0.000 1.026 990 I CA -0.951 60.139 61.300 -0.350 0.000 1.078 990 I CB 1.880 39.456 38.000 -0.705 0.000 1.249 990 I HN 0.371 nan 8.210 nan 0.000 0.429 991 V N 2.616 122.326 119.914 -0.339 0.000 2.581 991 V HA 0.503 4.621 4.120 -0.003 0.000 0.303 991 V C -0.652 175.138 176.094 -0.505 0.000 1.041 991 V CA -0.382 61.769 62.300 -0.249 0.000 0.907 991 V CB 1.472 33.239 31.823 -0.092 0.000 0.994 991 V HN 0.664 nan 8.190 nan 0.000 0.442 992 Y N 0.803 121.088 120.300 -0.025 0.000 2.636 992 Y HA 0.505 5.053 4.550 -0.003 0.000 0.260 992 Y C 0.495 176.379 175.900 -0.027 0.000 1.177 992 Y CA -0.461 57.625 58.100 -0.023 0.000 1.209 992 Y CB 0.584 39.041 38.460 -0.004 0.000 1.166 992 Y HN 0.765 nan 8.280 nan 0.000 0.531 993 D N -0.434 119.974 120.400 0.014 0.000 2.788 993 D HA 0.130 4.768 4.640 -0.003 0.000 0.247 993 D C 0.676 176.929 176.300 -0.079 0.000 1.236 993 D CA -0.174 53.818 54.000 -0.014 0.000 0.898 993 D CB 2.582 43.374 40.800 -0.012 0.000 1.401 993 D HN -0.046 nan 8.370 nan 0.000 0.549 994 V N 3.672 123.563 119.914 -0.038 0.000 2.568 994 V HA -0.212 3.907 4.120 -0.003 0.000 0.253 994 V C 2.119 178.194 176.094 -0.031 0.000 1.072 994 V CA 2.515 64.793 62.300 -0.035 0.000 1.084 994 V CB -0.316 31.497 31.823 -0.017 0.000 0.676 994 V HN 0.700 nan 8.190 nan 0.000 0.469 995 A N -1.803 120.998 122.820 -0.031 0.000 2.208 995 A HA -0.084 4.235 4.320 -0.003 0.000 0.209 995 A C 1.921 179.390 177.584 -0.192 0.000 1.161 995 A CA 0.627 52.681 52.037 0.029 0.000 0.782 995 A CB -0.282 18.854 19.000 0.226 0.000 0.816 995 A HN 0.627 nan 8.150 nan 0.000 0.477 996 Q N -0.624 118.893 119.800 -0.472 0.000 2.482 996 Q HA 0.143 4.481 4.340 -0.003 0.000 0.209 996 Q C 0.096 176.035 176.000 -0.102 0.000 0.961 996 Q CA 0.378 55.797 55.803 -0.639 0.000 0.945 996 Q CB 0.230 28.587 28.738 -0.634 0.000 1.012 996 Q HN 0.486 nan 8.270 nan 0.000 0.515 997 V N -0.857 119.041 119.914 -0.027 0.000 2.789 997 V HA 0.484 4.602 4.120 -0.003 0.000 0.311 997 V C -1.669 174.263 176.094 -0.271 0.000 1.073 997 V CA -0.890 61.321 62.300 -0.148 0.000 0.921 997 V CB 2.155 33.950 31.823 -0.048 0.000 1.009 997 V HN 0.161 nan 8.190 nan 0.000 0.426 998 N N 5.362 123.727 118.700 -0.559 0.000 2.540 998 N HA 0.435 5.174 4.740 -0.003 0.000 0.275 998 N C -1.032 174.285 175.510 -0.322 0.000 1.053 998 N CA -0.692 52.031 53.050 -0.545 0.000 0.876 998 N CB 1.334 39.192 38.487 -1.049 0.000 1.284 998 N HN 0.771 nan 8.380 nan 0.000 0.518 999 L N 3.349 124.470 121.223 -0.171 0.000 2.453 999 L HA 0.121 4.459 4.340 -0.003 0.000 0.272 999 L C 1.371 178.157 176.870 -0.139 0.000 1.182 999 L CA 0.030 54.816 54.840 -0.091 0.000 0.858 999 L CB 0.744 42.791 42.059 -0.020 0.000 1.120 999 L HN 0.529 nan 8.230 nan 0.000 0.474 1000 K N 2.321 122.636 120.400 -0.141 0.000 2.353 1000 K HA 0.231 4.550 4.320 -0.003 0.000 0.206 1000 K C -0.418 175.880 176.600 -0.502 0.000 1.191 1000 K CA 0.707 56.779 56.287 -0.358 0.000 0.897 1000 K CB 0.498 32.761 32.500 -0.395 0.000 1.283 1000 K HN 0.318 nan 8.250 nan 0.000 0.477 1001 Y N -0.144 120.198 120.300 0.070 0.000 2.576 1001 Y HA 0.560 5.108 4.550 -0.003 0.000 0.346 1001 Y C -0.586 175.426 175.900 0.186 0.000 1.018 1001 Y CA -0.983 57.192 58.100 0.124 0.000 1.050 1001 Y CB 2.070 40.589 38.460 0.098 0.000 1.280 1001 Y HN -0.174 nan 8.280 nan 0.000 0.474 1002 L N 2.891 124.363 121.223 0.414 0.000 2.409 1002 L HA 0.621 4.959 4.340 -0.003 0.000 0.272 1002 L C -1.985 175.131 176.870 0.411 0.000 0.980 1002 L CA -0.835 54.216 54.840 0.352 0.000 0.826 1002 L CB 1.118 43.318 42.059 0.236 0.000 1.268 1002 L HN 0.519 nan 8.230 nan 0.000 0.407 1003 L N 4.552 125.961 121.223 0.310 0.000 2.329 1003 L HA 0.480 4.819 4.340 -0.003 0.000 0.279 1003 L C -0.279 176.702 176.870 0.184 0.000 1.014 1003 L CA -0.237 54.751 54.840 0.247 0.000 0.814 1003 L CB 1.631 43.818 42.059 0.214 0.000 1.257 1003 L HN 0.439 nan 8.230 nan 0.000 0.424 1004 K N 3.353 123.867 120.400 0.189 0.000 2.264 1004 K HA 0.625 4.944 4.320 -0.003 0.000 0.277 1004 K C -1.242 175.413 176.600 0.091 0.000 1.067 1004 K CA -0.258 56.117 56.287 0.147 0.000 0.900 1004 K CB 0.429 33.061 32.500 0.220 0.000 1.124 1004 K HN 0.524 nan 8.250 nan 0.000 0.469 1005 L N 3.336 124.615 121.223 0.092 0.000 2.334 1005 L HA 0.481 4.820 4.340 -0.003 0.000 0.272 1005 L C -0.472 176.480 176.870 0.138 0.000 1.020 1005 L CA -1.104 53.772 54.840 0.060 0.000 0.812 1005 L CB 1.580 43.639 42.059 -0.001 0.000 1.264 1005 L HN 0.457 nan 8.230 nan 0.000 0.439 1006 K N 2.147 122.590 120.400 0.071 0.000 2.449 1006 K HA 0.400 4.718 4.320 -0.003 0.000 0.257 1006 K C -1.349 175.304 176.600 0.089 0.000 0.989 1006 K CA -0.214 56.150 56.287 0.128 0.000 0.916 1006 K CB 0.403 32.944 32.500 0.068 0.000 1.136 1006 K HN 0.126 nan 8.250 nan 0.000 0.439 1007 F N 3.074 122.969 119.950 -0.092 0.000 2.438 1007 F HA 0.236 4.762 4.527 -0.003 0.000 0.360 1007 F C 0.569 176.302 175.800 -0.112 0.000 1.118 1007 F CA -0.480 57.389 58.000 -0.218 0.000 1.164 1007 F CB 0.447 39.218 39.000 -0.380 0.000 1.131 1007 F HN 0.541 nan 8.300 nan 0.000 0.527 1008 N N 3.724 122.426 118.700 0.004 0.000 2.462 1008 N HA 0.181 4.919 4.740 -0.003 0.000 0.242 1008 N C -1.326 174.204 175.510 0.033 0.000 1.010 1008 N CA -0.340 52.751 53.050 0.068 0.000 0.939 1008 N CB 0.186 38.700 38.487 0.045 0.000 1.127 1008 N HN 0.301 nan 8.380 nan 0.000 0.509 1009 Y N 2.083 122.468 120.300 0.140 0.000 2.335 1009 Y HA 0.190 4.738 4.550 -0.003 0.000 0.331 1009 Y C 0.762 176.721 175.900 0.098 0.000 1.094 1009 Y CA -0.187 58.002 58.100 0.149 0.000 1.253 1009 Y CB 0.847 39.376 38.460 0.114 0.000 1.203 1009 Y HN 0.223 nan 8.280 nan 0.000 0.508 1010 K N 3.462 123.991 120.400 0.215 0.000 2.378 1010 K HA 0.210 4.528 4.320 -0.003 0.000 0.288 1010 K C 0.019 176.697 176.600 0.130 0.000 1.057 1010 K CA -0.113 56.250 56.287 0.127 0.000 0.971 1010 K CB 0.151 32.698 32.500 0.078 0.000 0.975 1010 K HN 0.751 nan 8.250 nan 0.000 0.475 1011 T N 0.000 114.611 114.554 0.094 0.000 3.816 1011 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 1011 T CA 0.000 62.144 62.100 0.072 0.000 1.349 1011 T CB 0.000 68.910 68.868 0.070 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658