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 1wok_1_C DATA FIRST_RESID 662 DATA SEQUENCE KSKLPKPVQD LIKMIFDVES MKKAMVEYEI DLQKMPLGKL SKRQIQAAYS DATA SEQUENCE ILSEVQQAVS QGSSDSQILD LSNRFYTLIP HDFGMKKPPL LNNADSVQAK DATA SEQUENCE VEMLDNLLDI EVAYSLLRGG SDDSSKDPID VNYEKLKTDI KVVDRDSEEA DATA SEQUENCE EIIRKYVKNT HATTHNAYDL EVIDIFKIER EGECQRYKPF KQLHNRRLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QGDPIGLILL GEVALGNMYE LKHASHISKL PKGKHSVKGL GKTTPDPSAN DATA SEQUENCE ISLDGVDVPL GTGISSGVND TSLLYNEYIV YDIAQVNLKY LLKLKFNFKT 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 0.000 176.593 176.600 -0.011 0.000 0.988 662 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 662 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 663 S N 0.435 116.125 115.700 -0.016 0.000 2.588 663 S HA 0.545 5.013 4.470 -0.003 0.000 0.275 663 S C -0.322 174.259 174.600 -0.033 0.000 1.130 663 S CA -0.732 57.453 58.200 -0.026 0.000 0.855 663 S CB 3.053 66.233 63.200 -0.033 0.000 1.116 663 S HN 0.204 nan 8.310 nan 0.000 0.472 664 K N 1.160 121.536 120.400 -0.041 0.000 2.708 664 K HA 0.299 4.617 4.320 -0.003 0.000 0.219 664 K C -0.639 175.918 176.600 -0.072 0.000 1.068 664 K CA -0.225 56.036 56.287 -0.043 0.000 1.212 664 K CB -0.195 32.285 32.500 -0.032 0.000 0.978 664 K HN 0.487 nan 8.250 nan 0.000 0.475 665 L N 1.834 123.002 121.223 -0.091 0.000 2.322 665 L HA 0.444 4.782 4.340 -0.003 0.000 0.279 665 L C -2.223 174.599 176.870 -0.081 0.000 1.036 665 L CA -2.382 52.376 54.840 -0.136 0.000 0.807 665 L CB 1.102 43.044 42.059 -0.195 0.000 1.226 665 L HN 0.025 nan 8.230 nan 0.000 0.433 666 P HA 0.002 nan 4.420 nan 0.000 0.264 666 P C 0.699 177.996 177.300 -0.005 0.000 1.183 666 P CA -0.073 63.019 63.100 -0.015 0.000 0.763 666 P CB 0.722 32.431 31.700 0.015 0.000 0.807 667 K N 5.380 125.789 120.400 0.015 0.000 2.032 667 K HA -0.196 4.123 4.320 -0.003 0.000 0.218 667 K C -0.891 175.737 176.600 0.045 0.000 1.054 667 K CA 2.556 58.857 56.287 0.024 0.000 0.941 667 K CB -1.928 30.590 32.500 0.031 0.000 0.720 667 K HN 0.358 nan 8.250 nan 0.000 0.449 668 P HA -0.162 nan 4.420 nan 0.000 0.215 668 P C 1.616 178.984 177.300 0.114 0.000 1.163 668 P CA 1.318 64.533 63.100 0.190 0.000 0.894 668 P CB -0.019 31.871 31.700 0.318 0.000 0.791 669 V N -0.491 119.410 119.914 -0.022 0.000 2.380 669 V HA -0.316 3.802 4.120 -0.003 0.000 0.251 669 V C 2.449 178.466 176.094 -0.128 0.000 1.063 669 V CA 1.922 64.082 62.300 -0.233 0.000 1.055 669 V CB -1.310 30.364 31.823 -0.249 0.000 0.657 669 V HN 0.234 nan 8.190 nan 0.000 0.455 670 Q N -0.280 119.487 119.800 -0.056 0.000 2.050 670 Q HA -0.246 4.092 4.340 -0.003 0.000 0.202 670 Q C 2.022 178.035 176.000 0.021 0.000 0.980 670 Q CA 1.943 57.737 55.803 -0.015 0.000 0.840 670 Q CB -0.341 28.394 28.738 -0.006 0.000 0.898 670 Q HN 0.624 nan 8.270 nan 0.000 0.424 671 D N 0.604 121.025 120.400 0.036 0.000 2.221 671 D HA -0.152 4.486 4.640 -0.003 0.000 0.204 671 D C 1.574 177.905 176.300 0.051 0.000 0.982 671 D CA 0.578 54.611 54.000 0.054 0.000 0.857 671 D CB -0.040 40.803 40.800 0.072 0.000 0.934 671 D HN 0.068 nan 8.370 nan 0.000 0.475 672 L N 0.200 121.439 121.223 0.026 0.000 2.109 672 L HA -0.063 4.275 4.340 -0.003 0.000 0.207 672 L C 1.640 178.508 176.870 -0.003 0.000 1.086 672 L CA 1.328 56.164 54.840 -0.007 0.000 0.760 672 L CB -0.175 41.801 42.059 -0.137 0.000 0.910 672 L HN 0.007 nan 8.230 nan 0.000 0.437 673 I N -0.443 120.154 120.570 0.046 0.000 2.286 673 I HA -0.201 3.968 4.170 -0.003 0.000 0.245 673 I C 2.263 178.506 176.117 0.210 0.000 1.104 673 I CA 1.084 62.485 61.300 0.168 0.000 1.397 673 I CB -1.116 37.014 38.000 0.216 0.000 1.072 673 I HN 0.292 nan 8.210 nan 0.000 0.417 674 K N -0.021 120.458 120.400 0.132 0.000 2.442 674 K HA -0.101 4.217 4.320 -0.003 0.000 0.198 674 K C 1.993 178.653 176.600 0.099 0.000 1.042 674 K CA 0.862 57.222 56.287 0.122 0.000 0.958 674 K CB 0.089 32.636 32.500 0.078 0.000 0.766 674 K HN 0.286 nan 8.250 nan 0.000 0.474 675 M N 0.536 120.174 119.600 0.064 0.000 2.240 675 M HA -0.017 4.462 4.480 -0.003 0.000 0.257 675 M C 1.993 178.290 176.300 -0.005 0.000 1.107 675 M CA 1.107 56.422 55.300 0.025 0.000 1.169 675 M CB 0.102 32.702 32.600 -0.001 0.000 1.307 675 M HN 0.074 nan 8.290 nan 0.000 0.447 676 I N -1.565 118.955 120.570 -0.082 0.000 2.208 676 I HA -0.193 3.976 4.170 -0.003 0.000 0.245 676 I C 0.519 176.502 176.117 -0.224 0.000 1.097 676 I CA 1.381 62.559 61.300 -0.203 0.000 1.363 676 I CB -0.891 36.870 38.000 -0.398 0.000 1.051 676 I HN 0.102 nan 8.210 nan 0.000 0.413 677 F N 2.458 122.447 119.950 0.064 0.000 2.913 677 F HA 0.271 4.796 4.527 -0.003 0.000 0.306 677 F C 0.238 176.074 175.800 0.059 0.000 1.205 677 F CA -0.694 57.342 58.000 0.061 0.000 1.359 677 F CB -0.862 38.164 39.000 0.044 0.000 1.260 677 F HN 0.057 nan 8.300 nan 0.000 0.545 678 D N 0.279 120.786 120.400 0.178 0.000 2.412 678 D HA 0.177 4.816 4.640 -0.003 0.000 0.224 678 D C 1.016 177.400 176.300 0.141 0.000 1.093 678 D CA 0.034 54.115 54.000 0.136 0.000 0.850 678 D CB 1.425 42.277 40.800 0.087 0.000 1.046 678 D HN 0.072 nan 8.370 nan 0.000 0.507 679 V N 4.107 124.113 119.914 0.154 0.000 2.283 679 V HA -0.145 3.973 4.120 -0.003 0.000 0.243 679 V C 2.325 178.482 176.094 0.105 0.000 1.039 679 V CA 1.436 63.834 62.300 0.164 0.000 1.016 679 V CB -0.371 31.561 31.823 0.182 0.000 0.650 679 V HN 0.651 nan 8.190 nan 0.000 0.449 680 E N 0.521 120.768 120.200 0.078 0.000 2.097 680 E HA -0.255 4.093 4.350 -0.003 0.000 0.196 680 E C 2.321 178.944 176.600 0.038 0.000 1.000 680 E CA 1.845 58.274 56.400 0.048 0.000 0.804 680 E CB -0.148 29.575 29.700 0.037 0.000 0.740 680 E HN 0.744 nan 8.360 nan 0.000 0.454 681 S N -0.175 115.553 115.700 0.047 0.000 2.442 681 S HA -0.171 4.297 4.470 -0.003 0.000 0.236 681 S C 1.935 176.561 174.600 0.043 0.000 1.007 681 S CA 0.890 59.113 58.200 0.037 0.000 0.965 681 S CB -0.228 62.997 63.200 0.041 0.000 0.773 681 S HN 0.189 nan 8.310 nan 0.000 0.504 682 M N 1.608 121.242 119.600 0.057 0.000 2.074 682 M HA -0.074 4.405 4.480 -0.003 0.000 0.259 682 M C 2.402 178.717 176.300 0.025 0.000 1.079 682 M CA 1.819 57.152 55.300 0.055 0.000 1.119 682 M CB -0.465 32.175 32.600 0.067 0.000 1.297 682 M HN 0.241 nan 8.290 nan 0.000 0.416 683 K N 0.304 120.704 120.400 0.001 0.000 2.107 683 K HA -0.209 4.109 4.320 -0.003 0.000 0.211 683 K C 1.909 178.504 176.600 -0.009 0.000 1.049 683 K CA 1.399 57.674 56.287 -0.021 0.000 0.927 683 K CB -0.389 32.094 32.500 -0.027 0.000 0.714 683 K HN 0.271 nan 8.250 nan 0.000 0.452 684 K N 0.641 121.039 120.400 -0.003 0.000 2.059 684 K HA -0.200 4.118 4.320 -0.003 0.000 0.212 684 K C 2.315 178.906 176.600 -0.015 0.000 1.050 684 K CA 1.584 57.862 56.287 -0.015 0.000 0.927 684 K CB -0.519 31.972 32.500 -0.014 0.000 0.714 684 K HN 0.237 nan 8.250 nan 0.000 0.447 685 A N 2.128 124.958 122.820 0.016 0.000 1.837 685 A HA -0.224 4.094 4.320 -0.003 0.000 0.216 685 A C 2.374 180.021 177.584 0.105 0.000 1.210 685 A CA 2.357 54.421 52.037 0.044 0.000 0.632 685 A CB -0.776 18.300 19.000 0.126 0.000 0.843 685 A HN 0.259 nan 8.150 nan 0.000 0.448 686 M N -0.752 118.937 119.600 0.148 0.000 2.124 686 M HA -0.256 4.222 4.480 -0.003 0.000 0.253 686 M C 2.127 178.474 176.300 0.078 0.000 1.077 686 M CA 2.103 57.488 55.300 0.141 0.000 1.085 686 M CB -1.062 31.541 32.600 0.005 0.000 1.320 686 M HN 0.285 nan 8.290 nan 0.000 0.404 687 V N 0.625 120.541 119.914 0.003 0.000 2.231 687 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 687 V C 2.137 178.209 176.094 -0.036 0.000 1.054 687 V CA 2.334 64.613 62.300 -0.034 0.000 1.015 687 V CB -0.860 30.937 31.823 -0.043 0.000 0.638 687 V HN 0.513 nan 8.190 nan 0.000 0.444 688 E N -1.143 119.011 120.200 -0.077 0.000 2.284 688 E HA -0.264 4.085 4.350 -0.003 0.000 0.200 688 E C 1.915 178.421 176.600 -0.158 0.000 1.008 688 E CA 1.593 57.900 56.400 -0.155 0.000 0.829 688 E CB -0.231 29.309 29.700 -0.266 0.000 0.744 688 E HN 0.732 nan 8.360 nan 0.000 0.491 689 Y N 0.248 120.526 120.300 -0.037 0.000 2.546 689 Y HA 0.011 4.559 4.550 -0.003 0.000 0.287 689 Y C 0.515 176.413 175.900 -0.003 0.000 1.158 689 Y CA 0.524 58.620 58.100 -0.007 0.000 1.307 689 Y CB 0.382 38.826 38.460 -0.026 0.000 1.036 689 Y HN -0.029 nan 8.280 nan 0.000 0.532 690 E N -0.770 119.464 120.200 0.058 0.000 3.435 690 E HA -0.184 4.165 4.350 -0.003 0.000 0.312 690 E C -0.461 175.944 176.600 -0.326 0.000 0.869 690 E CA 0.015 56.386 56.400 -0.047 0.000 1.112 690 E CB -1.596 28.206 29.700 0.169 0.000 1.561 690 E HN 0.163 nan 8.360 nan 0.000 0.417 691 I N 1.159 121.525 120.570 -0.339 0.000 2.823 691 I HA 0.073 4.241 4.170 -0.003 0.000 0.290 691 I C 0.943 176.885 176.117 -0.291 0.000 1.091 691 I CA 0.277 61.295 61.300 -0.469 0.000 1.365 691 I CB 0.458 38.273 38.000 -0.309 0.000 1.427 691 I HN -0.042 nan 8.210 nan 0.000 0.583 692 D N 5.037 125.285 120.400 -0.253 0.000 2.485 692 D HA 0.188 4.826 4.640 -0.003 0.000 0.221 692 D C 1.199 177.423 176.300 -0.127 0.000 1.112 692 D CA -0.269 53.630 54.000 -0.168 0.000 0.911 692 D CB 0.529 41.244 40.800 -0.142 0.000 1.019 692 D HN 0.376 nan 8.370 nan 0.000 0.516 693 L N 1.992 123.147 121.223 -0.112 0.000 2.081 693 L HA -0.225 4.114 4.340 -0.003 0.000 0.212 693 L C 1.970 178.794 176.870 -0.077 0.000 1.080 693 L CA 1.011 55.796 54.840 -0.093 0.000 0.754 693 L CB -0.150 41.862 42.059 -0.078 0.000 0.893 693 L HN 0.364 nan 8.230 nan 0.000 0.433 694 Q N -0.121 119.637 119.800 -0.069 0.000 2.515 694 Q HA -0.057 4.281 4.340 -0.003 0.000 0.214 694 Q C 1.166 177.135 176.000 -0.052 0.000 0.971 694 Q CA 0.743 56.513 55.803 -0.054 0.000 0.952 694 Q CB 0.058 28.767 28.738 -0.048 0.000 0.999 694 Q HN 0.503 nan 8.270 nan 0.000 0.524 695 K N -1.209 119.153 120.400 -0.063 0.000 2.585 695 K HA 0.260 4.578 4.320 -0.003 0.000 0.210 695 K C 0.532 177.094 176.600 -0.063 0.000 1.504 695 K CA 0.061 56.315 56.287 -0.056 0.000 1.029 695 K CB 0.961 33.426 32.500 -0.058 0.000 1.332 695 K HN 0.062 nan 8.250 nan 0.000 0.569 696 M N 3.576 123.128 119.600 -0.081 0.000 2.746 696 M HA 0.241 4.719 4.480 -0.003 0.000 0.209 696 M C -2.739 173.501 176.300 -0.100 0.000 1.077 696 M CA -1.851 53.393 55.300 -0.092 0.000 0.695 696 M CB 1.138 33.669 32.600 -0.115 0.000 1.416 696 M HN -0.209 nan 8.290 nan 0.000 0.459 697 P HA -0.017 nan 4.420 nan 0.000 0.267 697 P C 1.100 178.312 177.300 -0.147 0.000 1.200 697 P CA -0.148 62.895 63.100 -0.096 0.000 0.772 697 P CB 1.271 32.931 31.700 -0.066 0.000 0.855 698 L N 2.876 123.980 121.223 -0.198 0.000 2.021 698 L HA -0.194 4.144 4.340 -0.003 0.000 0.215 698 L C 2.354 178.929 176.870 -0.492 0.000 1.074 698 L CA 2.462 57.085 54.840 -0.362 0.000 0.760 698 L CB -1.245 40.552 42.059 -0.437 0.000 0.889 698 L HN 0.575 nan 8.230 nan 0.000 0.433 699 G N -1.202 107.392 108.800 -0.342 0.000 2.653 699 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.212 699 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.212 699 G C 1.358 176.246 174.900 -0.021 0.000 1.138 699 G CA 0.393 45.436 45.100 -0.096 0.000 0.782 699 G HN 0.216 nan 8.290 nan 0.000 0.535 700 K N -0.378 119.973 120.400 -0.081 0.000 2.358 700 K HA 0.358 4.676 4.320 -0.003 0.000 0.197 700 K C 0.973 177.546 176.600 -0.044 0.000 1.025 700 K CA -0.356 55.906 56.287 -0.042 0.000 1.104 700 K CB -0.010 32.460 32.500 -0.050 0.000 0.855 700 K HN 0.211 nan 8.250 nan 0.000 0.531 701 L N 1.097 122.280 121.223 -0.068 0.000 2.482 701 L HA 0.096 4.434 4.340 -0.003 0.000 0.273 701 L C 0.292 177.163 176.870 0.002 0.000 1.228 701 L CA 0.098 54.910 54.840 -0.047 0.000 0.827 701 L CB 0.744 42.765 42.059 -0.063 0.000 1.099 701 L HN 0.184 nan 8.230 nan 0.000 0.494 702 S N 0.515 116.216 115.700 0.002 0.000 2.537 702 S HA 0.211 4.680 4.470 -0.003 0.000 0.271 702 S C 0.084 174.700 174.600 0.027 0.000 1.148 702 S CA -0.961 57.253 58.200 0.022 0.000 0.868 702 S CB 1.867 65.077 63.200 0.016 0.000 1.115 702 S HN 0.693 nan 8.310 nan 0.000 0.461 703 K N 0.772 121.197 120.400 0.042 0.000 2.097 703 K HA -0.051 4.267 4.320 -0.003 0.000 0.205 703 K C 1.514 178.151 176.600 0.062 0.000 1.050 703 K CA 1.143 57.464 56.287 0.057 0.000 0.938 703 K CB -0.160 32.374 32.500 0.056 0.000 0.718 703 K HN 0.579 nan 8.250 nan 0.000 0.442 704 R N 0.811 121.338 120.500 0.046 0.000 2.148 704 R HA -0.048 4.290 4.340 -0.003 0.000 0.223 704 R C 2.230 178.554 176.300 0.040 0.000 1.088 704 R CA 1.114 57.241 56.100 0.046 0.000 0.985 704 R CB -0.422 29.898 30.300 0.033 0.000 0.880 704 R HN 0.421 nan 8.270 nan 0.000 0.451 705 Q N 0.702 120.514 119.800 0.020 0.000 1.967 705 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 705 Q C 1.862 177.856 176.000 -0.009 0.000 0.985 705 Q CA 1.791 57.590 55.803 -0.006 0.000 0.839 705 Q CB -0.121 28.601 28.738 -0.027 0.000 0.906 705 Q HN 0.320 nan 8.270 nan 0.000 0.423 706 I N 0.624 121.188 120.570 -0.009 0.000 2.208 706 I HA -0.338 3.830 4.170 -0.003 0.000 0.245 706 I C 2.594 178.752 176.117 0.069 0.000 1.097 706 I CA 1.513 62.793 61.300 -0.033 0.000 1.363 706 I CB -0.482 37.505 38.000 -0.021 0.000 1.051 706 I HN 0.379 nan 8.210 nan 0.000 0.413 707 Q N 0.843 120.754 119.800 0.186 0.000 2.020 707 Q HA -0.189 4.149 4.340 -0.003 0.000 0.202 707 Q C 2.513 178.644 176.000 0.217 0.000 0.982 707 Q CA 1.926 57.911 55.803 0.304 0.000 0.838 707 Q CB -0.353 28.488 28.738 0.172 0.000 0.899 707 Q HN 0.597 nan 8.270 nan 0.000 0.423 708 A N 0.821 123.710 122.820 0.115 0.000 2.024 708 A HA -0.129 4.190 4.320 -0.003 0.000 0.220 708 A C 2.212 179.851 177.584 0.092 0.000 1.164 708 A CA 1.534 53.623 52.037 0.087 0.000 0.643 708 A CB -0.678 18.351 19.000 0.047 0.000 0.806 708 A HN 0.414 nan 8.150 nan 0.000 0.451 709 A N -1.579 121.279 122.820 0.063 0.000 1.930 709 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 709 A C 2.012 179.671 177.584 0.125 0.000 1.175 709 A CA 1.331 53.412 52.037 0.074 0.000 0.627 709 A CB -0.704 18.269 19.000 -0.046 0.000 0.815 709 A HN 0.520 nan 8.150 nan 0.000 0.443 710 Y N 1.489 121.850 120.300 0.101 0.000 2.128 710 Y HA -0.266 4.283 4.550 -0.002 0.000 0.284 710 Y C 3.211 179.145 175.900 0.056 0.000 1.154 710 Y CA 1.781 59.928 58.100 0.079 0.000 1.149 710 Y CB -0.546 37.955 38.460 0.068 0.000 0.976 710 Y HN 0.502 nan 8.280 nan 0.000 0.505 711 S N -0.425 115.406 115.700 0.219 0.000 2.399 711 S HA -0.166 4.302 4.470 -0.003 0.000 0.231 711 S C 1.987 176.639 174.600 0.086 0.000 1.022 711 S CA 1.276 59.553 58.200 0.128 0.000 0.983 711 S CB -0.709 62.548 63.200 0.096 0.000 0.803 711 S HN 0.290 nan 8.310 nan 0.000 0.480 712 I N 2.007 122.631 120.570 0.091 0.000 2.142 712 I HA -0.093 4.076 4.170 -0.003 0.000 0.240 712 I C 2.456 178.564 176.117 -0.016 0.000 1.078 712 I CA 1.008 62.340 61.300 0.052 0.000 1.343 712 I CB -1.320 36.750 38.000 0.117 0.000 1.046 712 I HN 0.315 nan 8.210 nan 0.000 0.405 713 L N 0.180 121.379 121.223 -0.042 0.000 2.042 713 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 713 L C 2.670 179.518 176.870 -0.037 0.000 1.076 713 L CA 1.641 56.416 54.840 -0.108 0.000 0.749 713 L CB -1.696 40.303 42.059 -0.100 0.000 0.893 713 L HN 0.227 nan 8.230 nan 0.000 0.432 714 S N -0.621 115.095 115.700 0.028 0.000 2.368 714 S HA -0.215 4.254 4.470 -0.003 0.000 0.225 714 S C 1.913 176.518 174.600 0.008 0.000 1.030 714 S CA 1.214 59.432 58.200 0.030 0.000 0.999 714 S CB -0.102 63.134 63.200 0.060 0.000 0.844 714 S HN 0.427 nan 8.310 nan 0.000 0.459 715 E N 0.325 120.530 120.200 0.009 0.000 2.204 715 E HA -0.095 4.253 4.350 -0.003 0.000 0.194 715 E C 1.804 178.395 176.600 -0.016 0.000 0.989 715 E CA 0.657 57.058 56.400 0.002 0.000 0.824 715 E CB 0.069 29.774 29.700 0.009 0.000 0.756 715 E HN 0.246 nan 8.360 nan 0.000 0.477 716 V N 1.013 120.905 119.914 -0.037 0.000 2.379 716 V HA -0.247 3.872 4.120 -0.003 0.000 0.245 716 V C 2.438 178.507 176.094 -0.041 0.000 1.044 716 V CA 1.802 64.070 62.300 -0.053 0.000 1.036 716 V CB -0.418 31.348 31.823 -0.095 0.000 0.664 716 V HN 0.374 nan 8.190 nan 0.000 0.453 717 Q N 0.220 119.997 119.800 -0.039 0.000 1.927 717 Q HA -0.257 4.082 4.340 -0.003 0.000 0.210 717 Q C 1.765 177.755 176.000 -0.017 0.000 1.001 717 Q CA 1.729 57.514 55.803 -0.031 0.000 0.862 717 Q CB -0.273 28.447 28.738 -0.031 0.000 0.934 717 Q HN 0.560 nan 8.270 nan 0.000 0.420 718 Q N -0.490 119.305 119.800 -0.008 0.000 2.294 718 Q HA 0.021 4.359 4.340 -0.003 0.000 0.207 718 Q C 0.078 176.077 176.000 -0.001 0.000 0.887 718 Q CA 0.397 56.200 55.803 0.000 0.000 0.987 718 Q CB 0.231 28.973 28.738 0.006 0.000 1.101 718 Q HN 0.412 nan 8.270 nan 0.000 0.447 719 A N -1.177 121.639 122.820 -0.007 0.000 1.655 719 A HA -0.002 4.317 4.320 -0.003 0.000 0.180 719 A C 1.321 178.899 177.584 -0.011 0.000 1.582 719 A CA 0.324 52.357 52.037 -0.007 0.000 1.292 719 A CB -0.573 18.422 19.000 -0.010 0.000 1.144 719 A HN 0.188 nan 8.150 nan 0.000 0.609 720 V N 1.923 121.826 119.914 -0.018 0.000 2.218 720 V HA -0.314 3.805 4.120 -0.003 0.000 0.251 720 V C 2.562 178.648 176.094 -0.014 0.000 1.057 720 V CA 3.984 66.271 62.300 -0.021 0.000 1.022 720 V CB -0.581 31.222 31.823 -0.032 0.000 0.645 720 V HN 1.004 nan 8.190 nan 0.000 0.451 721 S N -0.784 114.909 115.700 -0.012 0.000 2.489 721 S HA -0.080 4.388 4.470 -0.003 0.000 0.228 721 S C 1.514 176.114 174.600 0.000 0.000 0.995 721 S CA 0.687 58.884 58.200 -0.005 0.000 0.934 721 S CB -0.296 62.903 63.200 -0.002 0.000 0.771 721 S HN 0.754 nan 8.310 nan 0.000 0.522 722 Q N 1.779 121.579 119.800 0.000 0.000 2.373 722 Q HA 0.339 4.677 4.340 -0.003 0.000 0.206 722 Q C 0.924 176.925 176.000 0.002 0.000 0.942 722 Q CA 0.454 56.259 55.803 0.003 0.000 0.953 722 Q CB -0.789 27.951 28.738 0.005 0.000 1.022 722 Q HN 0.712 nan 8.270 nan 0.000 0.502 723 G N 0.407 109.206 108.800 -0.000 0.000 3.295 723 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.686 723 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.686 723 G C -0.515 174.384 174.900 -0.002 0.000 0.958 723 G CA 0.057 45.157 45.100 -0.001 0.000 0.787 723 G HN 0.206 nan 8.290 nan 0.000 0.523 724 S N -0.123 115.575 115.700 -0.003 0.000 3.132 724 S HA 0.952 5.420 4.470 -0.003 0.000 0.322 724 S C 0.175 174.774 174.600 -0.002 0.000 1.124 724 S CA 0.063 58.261 58.200 -0.003 0.000 0.906 724 S CB 1.752 64.948 63.200 -0.007 0.000 1.349 724 S HN 2.211 nan 8.310 nan 0.000 0.686 725 S N 0.265 115.964 115.700 -0.002 0.000 2.547 725 S HA 0.448 4.916 4.470 -0.003 0.000 0.281 725 S C -0.263 174.337 174.600 -0.001 0.000 1.118 725 S CA -0.665 57.535 58.200 -0.000 0.000 0.947 725 S CB 1.406 64.607 63.200 0.002 0.000 1.053 725 S HN 0.479 nan 8.310 nan 0.000 0.482 726 D N 2.561 122.960 120.400 -0.000 0.000 2.149 726 D HA -0.190 4.449 4.640 -0.003 0.000 0.194 726 D C 2.279 178.581 176.300 0.004 0.000 1.001 726 D CA 2.266 56.266 54.000 0.000 0.000 0.849 726 D CB -0.550 40.251 40.800 0.001 0.000 0.939 726 D HN 0.757 nan 8.370 nan 0.000 0.449 727 S N 0.548 116.252 115.700 0.005 0.000 2.365 727 S HA -0.283 4.186 4.470 -0.003 0.000 0.225 727 S C 1.944 176.550 174.600 0.010 0.000 1.039 727 S CA 1.252 59.458 58.200 0.009 0.000 1.033 727 S CB -0.596 62.609 63.200 0.008 0.000 0.887 727 S HN 0.362 nan 8.310 nan 0.000 0.447 728 Q N 0.661 120.464 119.800 0.006 0.000 1.967 728 Q HA -0.048 4.291 4.340 -0.003 0.000 0.202 728 Q C 2.345 178.346 176.000 0.002 0.000 0.985 728 Q CA 1.737 57.543 55.803 0.005 0.000 0.839 728 Q CB -0.500 28.238 28.738 0.001 0.000 0.906 728 Q HN 0.508 nan 8.270 nan 0.000 0.423 729 I N 0.965 121.533 120.570 -0.004 0.000 2.194 729 I HA -0.302 3.866 4.170 -0.003 0.000 0.246 729 I C 2.218 178.338 176.117 0.004 0.000 1.093 729 I CA 1.113 62.407 61.300 -0.010 0.000 1.355 729 I CB -0.735 37.256 38.000 -0.014 0.000 1.046 729 I HN 0.310 nan 8.210 nan 0.000 0.413 730 L N 0.429 121.661 121.223 0.014 0.000 1.994 730 L HA -0.259 4.079 4.340 -0.003 0.000 0.208 730 L C 2.276 179.172 176.870 0.043 0.000 1.071 730 L CA 2.339 57.197 54.840 0.031 0.000 0.745 730 L CB -1.189 40.884 42.059 0.024 0.000 0.892 730 L HN 0.387 nan 8.230 nan 0.000 0.431 731 D N -0.034 120.385 120.400 0.031 0.000 2.087 731 D HA -0.229 4.409 4.640 -0.003 0.000 0.192 731 D C 2.413 178.736 176.300 0.039 0.000 0.993 731 D CA 1.714 55.735 54.000 0.035 0.000 0.828 731 D CB -0.206 40.609 40.800 0.024 0.000 0.968 731 D HN 0.422 nan 8.370 nan 0.000 0.448 732 L N 0.432 121.669 121.223 0.022 0.000 2.079 732 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 732 L C 2.821 179.700 176.870 0.014 0.000 1.081 732 L CA 1.057 55.904 54.840 0.013 0.000 0.752 732 L CB -0.391 41.659 42.059 -0.015 0.000 0.896 732 L HN -0.018 nan 8.230 nan 0.000 0.433 733 S N -0.429 115.278 115.700 0.011 0.000 2.402 733 S HA -0.132 4.336 4.470 -0.003 0.000 0.229 733 S C 1.613 176.300 174.600 0.144 0.000 1.021 733 S CA 1.240 59.447 58.200 0.013 0.000 0.974 733 S CB -0.401 62.853 63.200 0.090 0.000 0.800 733 S HN 0.513 nan 8.310 nan 0.000 0.484 734 N N 1.064 119.854 118.700 0.151 0.000 2.083 734 N HA -0.039 4.700 4.740 -0.003 0.000 0.190 734 N C 1.920 177.512 175.510 0.137 0.000 1.047 734 N CA 0.841 53.997 53.050 0.177 0.000 0.845 734 N CB -0.134 38.421 38.487 0.113 0.000 1.025 734 N HN 0.248 nan 8.380 nan 0.000 0.428 735 R N 0.388 120.942 120.500 0.090 0.000 2.165 735 R HA -0.230 4.108 4.340 -0.003 0.000 0.254 735 R C 2.080 178.418 176.300 0.065 0.000 1.153 735 R CA 1.677 57.816 56.100 0.066 0.000 0.971 735 R CB -0.692 29.642 30.300 0.056 0.000 0.878 735 R HN 0.286 nan 8.270 nan 0.000 0.449 736 F N 0.432 120.320 119.950 -0.104 0.000 2.051 736 F HA -0.221 4.304 4.527 -0.003 0.000 0.296 736 F C 1.885 177.588 175.800 -0.162 0.000 1.122 736 F CA 1.415 59.296 58.000 -0.198 0.000 1.201 736 F CB -0.412 38.352 39.000 -0.392 0.000 0.978 736 F HN -0.093 nan 8.300 nan 0.000 0.472 737 Y N 0.084 120.414 120.300 0.050 0.000 2.403 737 Y HA -0.150 4.400 4.550 -0.001 0.000 0.291 737 Y C 2.875 178.735 175.900 -0.067 0.000 1.143 737 Y CA 1.473 59.545 58.100 -0.047 0.000 1.257 737 Y CB -1.388 37.127 38.460 0.092 0.000 0.984 737 Y HN 0.257 nan 8.280 nan 0.000 0.550 738 T N -1.282 113.322 114.554 0.083 0.000 2.894 738 T HA -0.101 4.248 4.350 -0.003 0.000 0.258 738 T C 2.014 176.695 174.700 -0.033 0.000 1.043 738 T CA 0.815 62.937 62.100 0.036 0.000 1.141 738 T CB -0.477 68.413 68.868 0.038 0.000 0.873 738 T HN 0.189 nan 8.240 nan 0.000 0.449 739 L N 0.611 121.781 121.223 -0.089 0.000 2.083 739 L HA 0.391 4.730 4.340 -0.003 0.000 0.209 739 L C 0.571 177.335 176.870 -0.177 0.000 1.083 739 L CA 1.631 56.394 54.840 -0.128 0.000 0.752 739 L CB -0.200 41.769 42.059 -0.151 0.000 0.899 739 L HN 0.406 nan 8.230 nan 0.000 0.433 740 I N 0.496 120.906 120.570 -0.267 0.000 2.495 740 I HA 0.277 4.445 4.170 -0.003 0.000 0.277 740 I C -2.258 173.855 176.117 -0.006 0.000 1.045 740 I CA -1.951 59.218 61.300 -0.220 0.000 1.135 740 I CB 1.250 39.004 38.000 -0.410 0.000 1.241 740 I HN -0.051 nan 8.210 nan 0.000 0.469 741 P HA 0.024 nan 4.420 nan 0.000 0.266 741 P C -1.077 176.250 177.300 0.045 0.000 1.193 741 P CA 0.509 63.625 63.100 0.026 0.000 0.770 741 P CB 0.317 31.983 31.700 -0.056 0.000 0.836 742 H N -0.030 118.923 119.070 -0.196 0.000 2.930 742 H HA 0.404 4.958 4.556 -0.003 0.000 0.371 742 H C -1.097 173.858 175.328 -0.621 0.000 1.169 742 H CA -0.440 55.341 56.048 -0.444 0.000 1.157 742 H CB 1.380 30.792 29.762 -0.583 0.000 1.789 742 H HN 0.231 nan 8.280 nan 0.000 0.547 743 D N 2.541 122.589 120.400 -0.588 0.000 2.471 743 D HA 0.150 4.789 4.640 -0.003 0.000 0.245 743 D C -0.590 175.433 176.300 -0.462 0.000 1.116 743 D CA -0.340 53.412 54.000 -0.414 0.000 0.853 743 D CB 0.398 41.069 40.800 -0.215 0.000 1.123 743 D HN 0.346 nan 8.370 nan 0.000 0.540 744 F N 1.898 121.847 119.950 -0.000 0.000 2.706 744 F HA 0.368 4.893 4.527 -0.003 0.000 0.308 744 F C 1.778 177.567 175.800 -0.018 0.000 1.095 744 F CA 0.314 58.308 58.000 -0.010 0.000 1.244 744 F CB 0.152 39.129 39.000 -0.038 0.000 1.063 744 F HN 0.592 nan 8.300 nan 0.000 0.582 745 G N 0.886 109.748 108.800 0.104 0.000 2.598 745 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.244 745 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.244 745 G C 0.116 175.056 174.900 0.067 0.000 1.302 745 G CA -0.523 44.613 45.100 0.060 0.000 0.903 745 G HN -0.049 nan 8.290 nan 0.000 0.575 746 M N 1.702 121.326 119.600 0.039 0.000 3.593 746 M HA 0.243 4.722 4.480 -0.003 0.000 0.204 746 M C 0.599 176.914 176.300 0.025 0.000 1.569 746 M CA 0.903 56.219 55.300 0.027 0.000 1.694 746 M CB -1.293 31.316 32.600 0.014 0.000 1.149 746 M HN 0.518 nan 8.290 nan 0.000 0.552 747 K N 1.565 121.986 120.400 0.035 0.000 2.690 747 K HA 0.145 4.463 4.320 -0.003 0.000 0.264 747 K C -0.726 175.854 176.600 -0.033 0.000 1.040 747 K CA -0.621 55.668 56.287 0.003 0.000 0.946 747 K CB 1.323 33.829 32.500 0.011 0.000 1.268 747 K HN 0.069 nan 8.250 nan 0.000 0.473 748 K N 3.889 124.256 120.400 -0.055 0.000 2.404 748 K HA -0.004 4.314 4.320 -0.003 0.000 0.271 748 K C -2.389 174.089 176.600 -0.203 0.000 1.130 748 K CA -0.744 55.490 56.287 -0.088 0.000 1.181 748 K CB -0.067 32.392 32.500 -0.069 0.000 0.840 748 K HN 0.470 nan 8.250 nan 0.000 0.483 749 P HA -0.013 nan 4.420 nan 0.000 0.265 749 P C -2.157 174.848 177.300 -0.491 0.000 1.187 749 P CA -0.679 62.016 63.100 -0.676 0.000 0.766 749 P CB -0.113 31.294 31.700 -0.488 0.000 0.820 750 P HA 0.032 nan 4.420 nan 0.000 0.265 750 P C -0.885 176.400 177.300 -0.024 0.000 1.193 750 P CA -0.010 62.954 63.100 -0.227 0.000 0.765 750 P CB 0.494 32.071 31.700 -0.206 0.000 0.823 751 L N 4.163 125.378 121.223 -0.013 0.000 2.275 751 L HA 0.245 4.583 4.340 -0.003 0.000 0.288 751 L C 0.135 177.002 176.870 -0.005 0.000 1.046 751 L CA -0.569 54.290 54.840 0.032 0.000 0.805 751 L CB 0.477 42.537 42.059 0.003 0.000 1.193 751 L HN 0.257 nan 8.230 nan 0.000 0.426 752 L N 6.093 127.298 121.223 -0.029 0.000 2.536 752 L HA 0.210 4.548 4.340 -0.003 0.000 0.282 752 L C -0.145 176.675 176.870 -0.084 0.000 1.147 752 L CA 0.100 54.876 54.840 -0.108 0.000 0.936 752 L CB -0.633 41.289 42.059 -0.228 0.000 1.279 752 L HN 0.882 nan 8.230 nan 0.000 0.461 753 N N 0.166 118.825 118.700 -0.068 0.000 2.405 753 N HA -0.059 4.679 4.740 -0.003 0.000 0.221 753 N C -0.276 175.209 175.510 -0.043 0.000 1.386 753 N CA -0.354 52.665 53.050 -0.053 0.000 1.332 753 N CB -0.444 38.020 38.487 -0.038 0.000 1.256 753 N HN 0.294 nan 8.380 nan 0.000 0.587 754 N N 0.727 119.399 118.700 -0.048 0.000 2.177 754 N HA 0.373 5.111 4.740 -0.003 0.000 0.218 754 N C 1.028 176.517 175.510 -0.037 0.000 1.182 754 N CA 0.523 53.551 53.050 -0.037 0.000 0.882 754 N CB 1.244 39.710 38.487 -0.035 0.000 1.052 754 N HN 0.393 nan 8.380 nan 0.000 0.519 755 A N 1.625 124.418 122.820 -0.046 0.000 1.345 755 A HA -0.353 3.965 4.320 -0.003 0.000 0.222 755 A C 1.383 178.940 177.584 -0.045 0.000 0.343 755 A CA 2.121 54.131 52.037 -0.044 0.000 1.095 755 A CB -1.690 17.293 19.000 -0.028 0.000 1.469 755 A HN 0.336 nan 8.150 nan 0.000 0.722 756 D N 0.246 120.626 120.400 -0.033 0.000 2.219 756 D HA -0.071 4.568 4.640 -0.003 0.000 0.205 756 D C 2.317 178.598 176.300 -0.032 0.000 0.970 756 D CA 1.872 55.856 54.000 -0.026 0.000 0.851 756 D CB -0.337 40.453 40.800 -0.017 0.000 0.943 756 D HN 0.908 nan 8.370 nan 0.000 0.488 757 S N 1.023 116.698 115.700 -0.041 0.000 2.335 757 S HA -0.125 4.343 4.470 -0.003 0.000 0.217 757 S C 2.362 176.915 174.600 -0.079 0.000 1.032 757 S CA 1.334 59.506 58.200 -0.047 0.000 0.985 757 S CB -0.981 62.188 63.200 -0.052 0.000 0.896 757 S HN 0.185 nan 8.310 nan 0.000 0.445 758 V N 0.314 120.163 119.914 -0.108 0.000 3.026 758 V HA -0.042 4.076 4.120 -0.003 0.000 0.265 758 V C 2.505 178.518 176.094 -0.136 0.000 1.121 758 V CA 1.843 64.045 62.300 -0.162 0.000 1.142 758 V CB -1.420 30.309 31.823 -0.157 0.000 0.730 758 V HN 0.450 nan 8.190 nan 0.000 0.503 759 Q N 1.618 121.362 119.800 -0.094 0.000 2.137 759 Q HA 0.162 4.500 4.340 -0.003 0.000 0.198 759 Q C 2.161 178.123 176.000 -0.063 0.000 0.960 759 Q CA 1.983 57.734 55.803 -0.087 0.000 0.847 759 Q CB -0.616 28.082 28.738 -0.066 0.000 0.915 759 Q HN 0.635 nan 8.270 nan 0.000 0.448 760 A N 0.609 123.413 122.820 -0.027 0.000 1.969 760 A HA -0.134 4.185 4.320 -0.003 0.000 0.218 760 A C 1.872 179.475 177.584 0.031 0.000 1.169 760 A CA 1.368 53.422 52.037 0.029 0.000 0.635 760 A CB -0.415 18.624 19.000 0.065 0.000 0.810 760 A HN 0.176 nan 8.150 nan 0.000 0.445 761 K N -0.068 120.313 120.400 -0.031 0.000 2.211 761 K HA -0.069 4.249 4.320 -0.003 0.000 0.204 761 K C 1.887 178.441 176.600 -0.078 0.000 1.047 761 K CA 1.289 57.542 56.287 -0.056 0.000 0.935 761 K CB -0.743 31.604 32.500 -0.255 0.000 0.728 761 K HN 0.407 nan 8.250 nan 0.000 0.452 762 V N 1.696 121.561 119.914 -0.081 0.000 2.379 762 V HA -0.147 3.971 4.120 -0.003 0.000 0.245 762 V C 2.116 178.191 176.094 -0.032 0.000 1.044 762 V CA 1.444 63.707 62.300 -0.061 0.000 1.036 762 V CB -0.296 31.448 31.823 -0.132 0.000 0.664 762 V HN 0.249 nan 8.190 nan 0.000 0.453 763 E N -0.461 119.730 120.200 -0.014 0.000 2.150 763 E HA -0.155 4.194 4.350 -0.003 0.000 0.193 763 E C 2.088 178.736 176.600 0.080 0.000 0.985 763 E CA 0.866 57.301 56.400 0.058 0.000 0.814 763 E CB -0.296 29.472 29.700 0.113 0.000 0.752 763 E HN 0.427 nan 8.360 nan 0.000 0.466 764 M N 0.729 120.324 119.600 -0.008 0.000 2.081 764 M HA -0.079 4.399 4.480 -0.003 0.000 0.261 764 M C 2.298 178.394 176.300 -0.341 0.000 1.075 764 M CA 1.142 56.254 55.300 -0.314 0.000 1.133 764 M CB -0.578 31.898 32.600 -0.207 0.000 1.330 764 M HN 0.080 nan 8.290 nan 0.000 0.414 765 L N 0.289 121.379 121.223 -0.221 0.000 2.042 765 L HA -0.292 4.046 4.340 -0.003 0.000 0.210 765 L C 2.052 178.857 176.870 -0.108 0.000 1.076 765 L CA 1.438 56.111 54.840 -0.279 0.000 0.749 765 L CB -0.978 40.701 42.059 -0.633 0.000 0.893 765 L HN 0.288 nan 8.230 nan 0.000 0.432 766 D N 0.121 120.545 120.400 0.041 0.000 2.087 766 D HA -0.194 4.445 4.640 -0.003 0.000 0.192 766 D C 1.864 178.213 176.300 0.081 0.000 0.993 766 D CA 1.438 55.531 54.000 0.154 0.000 0.828 766 D CB -0.520 40.374 40.800 0.157 0.000 0.968 766 D HN 0.234 nan 8.370 nan 0.000 0.448 767 N N 0.064 118.803 118.700 0.065 0.000 2.192 767 N HA -0.116 4.622 4.740 -0.003 0.000 0.188 767 N C 1.843 177.376 175.510 0.038 0.000 1.013 767 N CA 0.497 53.607 53.050 0.100 0.000 0.863 767 N CB -0.232 38.405 38.487 0.249 0.000 0.990 767 N HN 0.199 nan 8.380 nan 0.000 0.430 768 L N -0.083 121.107 121.223 -0.055 0.000 2.072 768 L HA -0.064 4.275 4.340 -0.003 0.000 0.205 768 L C 2.157 179.027 176.870 -0.001 0.000 1.079 768 L CA 0.709 55.510 54.840 -0.064 0.000 0.752 768 L CB -0.386 41.584 42.059 -0.148 0.000 0.906 768 L HN 0.269 nan 8.230 nan 0.000 0.436 769 L N -0.359 120.885 121.223 0.036 0.000 2.187 769 L HA -0.260 4.079 4.340 -0.003 0.000 0.213 769 L C 2.029 178.939 176.870 0.066 0.000 1.100 769 L CA 1.351 56.239 54.840 0.078 0.000 0.765 769 L CB -0.252 41.900 42.059 0.154 0.000 0.904 769 L HN 0.370 nan 8.230 nan 0.000 0.437 770 D N -0.325 120.111 120.400 0.059 0.000 2.183 770 D HA -0.093 4.546 4.640 -0.003 0.000 0.205 770 D C 2.281 178.621 176.300 0.066 0.000 0.962 770 D CA 0.956 54.987 54.000 0.051 0.000 0.849 770 D CB 0.221 41.044 40.800 0.038 0.000 0.978 770 D HN 0.388 nan 8.370 nan 0.000 0.488 771 I N 1.346 121.957 120.570 0.069 0.000 2.179 771 I HA -0.218 3.951 4.170 -0.003 0.000 0.242 771 I C 2.541 178.726 176.117 0.114 0.000 1.088 771 I CA 0.967 62.317 61.300 0.084 0.000 1.357 771 I CB -0.161 37.870 38.000 0.052 0.000 1.051 771 I HN -0.048 nan 8.210 nan 0.000 0.409 772 E N 1.149 121.402 120.200 0.088 0.000 2.085 772 E HA -0.184 4.165 4.350 -0.003 0.000 0.194 772 E C 2.246 178.940 176.600 0.156 0.000 0.994 772 E CA 1.511 57.984 56.400 0.121 0.000 0.801 772 E CB -0.088 29.657 29.700 0.074 0.000 0.743 772 E HN 0.308 nan 8.360 nan 0.000 0.453 773 V N 1.297 121.277 119.914 0.111 0.000 2.358 773 V HA -0.222 3.897 4.120 -0.003 0.000 0.246 773 V C 2.613 178.776 176.094 0.116 0.000 1.047 773 V CA 1.835 64.192 62.300 0.095 0.000 1.035 773 V CB -0.949 30.911 31.823 0.061 0.000 0.658 773 V HN 0.350 nan 8.190 nan 0.000 0.452 774 A N -1.495 121.402 122.820 0.128 0.000 2.015 774 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 774 A C 2.097 179.817 177.584 0.226 0.000 1.163 774 A CA 1.607 53.732 52.037 0.146 0.000 0.646 774 A CB -0.555 18.508 19.000 0.106 0.000 0.806 774 A HN 0.617 nan 8.150 nan 0.000 0.448 775 Y N 1.530 121.889 120.300 0.099 0.000 2.153 775 Y HA -0.155 4.394 4.550 -0.002 0.000 0.289 775 Y C 2.959 178.909 175.900 0.084 0.000 1.119 775 Y CA 1.819 59.976 58.100 0.095 0.000 1.116 775 Y CB -0.571 37.926 38.460 0.063 0.000 1.004 775 Y HN 0.398 nan 8.280 nan 0.000 0.501 776 S N 0.594 116.343 115.700 0.081 0.000 2.420 776 S HA -0.201 4.267 4.470 -0.003 0.000 0.237 776 S C 2.007 176.579 174.600 -0.046 0.000 1.023 776 S CA 1.459 59.652 58.200 -0.011 0.000 0.991 776 S CB -0.926 62.314 63.200 0.068 0.000 0.792 776 S HN 0.483 nan 8.310 nan 0.000 0.488 777 L N 1.429 122.664 121.223 0.020 0.000 2.022 777 L HA 0.201 4.539 4.340 -0.003 0.000 0.204 777 L C 2.410 179.287 176.870 0.012 0.000 1.076 777 L CA 1.741 56.611 54.840 0.050 0.000 0.749 777 L CB -1.291 40.852 42.059 0.140 0.000 0.903 777 L HN 0.470 nan 8.230 nan 0.000 0.439 778 L N 0.746 122.023 121.223 0.089 0.000 2.171 778 L HA -0.220 4.118 4.340 -0.003 0.000 0.216 778 L C 1.070 177.811 176.870 -0.216 0.000 1.084 778 L CA 1.586 56.415 54.840 -0.019 0.000 0.771 778 L CB -0.060 42.078 42.059 0.131 0.000 0.890 778 L HN 0.443 nan 8.230 nan 0.000 0.437 779 R N -1.733 118.615 120.500 -0.254 0.000 2.545 779 R HA 0.506 4.844 4.340 -0.003 0.000 0.289 779 R C -0.040 176.159 176.300 -0.169 0.000 1.327 779 R CA -0.016 55.943 56.100 -0.235 0.000 1.040 779 R CB 0.820 30.942 30.300 -0.298 0.000 1.176 779 R HN -0.052 nan 8.270 nan 0.000 0.518 780 G N 0.639 109.367 108.800 -0.120 0.000 3.941 780 G HA2 0.365 4.324 3.960 -0.003 0.000 0.222 780 G HA3 0.365 4.324 3.960 -0.003 0.000 0.222 780 G C 0.308 175.168 174.900 -0.066 0.000 1.118 780 G CA -0.014 45.039 45.100 -0.079 0.000 0.880 780 G HN 0.961 nan 8.290 nan 0.000 0.546 781 G N 0.581 109.334 108.800 -0.079 0.000 3.246 781 G HA2 0.391 4.350 3.960 -0.003 0.000 0.234 781 G HA3 0.391 4.350 3.960 -0.003 0.000 0.234 781 G C -0.072 174.782 174.900 -0.077 0.000 3.750 781 G CA 0.433 45.494 45.100 -0.066 0.000 0.588 781 G HN 1.203 nan 8.290 nan 0.000 0.345 782 S N -0.572 115.071 115.700 -0.096 0.000 2.422 782 S HA 0.542 5.010 4.470 -0.003 0.000 0.226 782 S C -0.555 173.993 174.600 -0.087 0.000 1.242 782 S CA -0.662 57.473 58.200 -0.109 0.000 1.231 782 S CB 0.689 63.782 63.200 -0.178 0.000 1.067 782 S HN 0.150 nan 8.310 nan 0.000 0.462 783 D N 1.737 122.100 120.400 -0.061 0.000 2.849 783 D HA 0.215 4.853 4.640 -0.003 0.000 0.314 783 D C -1.187 175.092 176.300 -0.034 0.000 1.210 783 D CA -0.050 53.922 54.000 -0.047 0.000 0.756 783 D CB 0.988 41.762 40.800 -0.043 0.000 1.222 783 D HN 0.544 nan 8.370 nan 0.000 0.521 784 D N -0.299 120.083 120.400 -0.031 0.000 2.326 784 D HA 0.284 4.923 4.640 -0.003 0.000 0.248 784 D C 1.469 177.759 176.300 -0.017 0.000 1.001 784 D CA -0.369 53.617 54.000 -0.022 0.000 0.961 784 D CB 1.683 42.471 40.800 -0.020 0.000 1.183 784 D HN -0.012 nan 8.370 nan 0.000 0.502 785 S N 1.902 117.594 115.700 -0.013 0.000 2.404 785 S HA -0.144 4.324 4.470 -0.003 0.000 0.191 785 S C 1.798 176.393 174.600 -0.009 0.000 1.254 785 S CA 1.524 59.717 58.200 -0.010 0.000 1.821 785 S CB -1.381 61.814 63.200 -0.008 0.000 0.822 785 S HN 0.899 nan 8.310 nan 0.000 0.370 786 S N 2.047 117.743 115.700 -0.006 0.000 2.073 786 S HA -0.345 4.123 4.470 -0.003 0.000 0.526 786 S C 0.380 174.978 174.600 -0.005 0.000 0.931 786 S CA 1.969 60.166 58.200 -0.004 0.000 3.292 786 S CB -1.566 61.633 63.200 -0.001 0.000 2.301 786 S HN 0.746 nan 8.310 nan 0.000 0.562 787 K N 3.514 123.912 120.400 -0.004 0.000 2.211 787 K HA 0.536 4.854 4.320 -0.003 0.000 0.237 787 K C 0.029 176.623 176.600 -0.010 0.000 1.002 787 K CA -0.318 55.966 56.287 -0.006 0.000 0.885 787 K CB 0.589 33.088 32.500 -0.002 0.000 1.136 787 K HN 0.691 nan 8.250 nan 0.000 0.448 788 D N -0.087 120.306 120.400 -0.012 0.000 2.414 788 D HA 0.101 4.740 4.640 -0.003 0.000 0.259 788 D C -1.730 174.556 176.300 -0.023 0.000 1.269 788 D CA -1.326 52.664 54.000 -0.016 0.000 1.028 788 D CB -0.293 40.499 40.800 -0.013 0.000 1.093 788 D HN 0.084 nan 8.370 nan 0.000 0.545 789 P HA -0.130 nan 4.420 nan 0.000 0.215 789 P C 1.785 179.052 177.300 -0.055 0.000 1.163 789 P CA 1.204 64.268 63.100 -0.060 0.000 0.894 789 P CB 0.033 31.695 31.700 -0.064 0.000 0.791 790 I N -0.570 119.987 120.570 -0.021 0.000 2.145 790 I HA -0.329 3.839 4.170 -0.003 0.000 0.244 790 I C 1.820 177.959 176.117 0.038 0.000 1.075 790 I CA 1.864 63.172 61.300 0.015 0.000 1.332 790 I CB -0.860 37.151 38.000 0.017 0.000 1.033 790 I HN -0.019 nan 8.210 nan 0.000 0.410 791 D N 0.369 120.780 120.400 0.018 0.000 2.097 791 D HA -0.131 4.507 4.640 -0.003 0.000 0.195 791 D C 2.277 178.630 176.300 0.089 0.000 0.989 791 D CA 1.044 55.073 54.000 0.047 0.000 0.827 791 D CB -0.245 40.564 40.800 0.015 0.000 0.966 791 D HN 0.097 nan 8.370 nan 0.000 0.456 792 V N 1.268 121.194 119.914 0.020 0.000 2.343 792 V HA -0.208 3.911 4.120 -0.003 0.000 0.247 792 V C 1.924 177.997 176.094 -0.034 0.000 1.051 792 V CA 1.472 63.766 62.300 -0.009 0.000 1.036 792 V CB -0.425 31.367 31.823 -0.052 0.000 0.654 792 V HN 0.258 nan 8.190 nan 0.000 0.451 793 N N -0.989 117.654 118.700 -0.094 0.000 2.396 793 N HA -0.143 4.595 4.740 -0.003 0.000 0.180 793 N C 1.681 177.244 175.510 0.089 0.000 1.028 793 N CA 1.208 54.130 53.050 -0.214 0.000 0.893 793 N CB -0.246 37.836 38.487 -0.675 0.000 0.967 793 N HN 0.648 nan 8.380 nan 0.000 0.440 794 Y N 3.109 123.429 120.300 0.033 0.000 2.034 794 Y HA -0.310 4.239 4.550 -0.003 0.000 0.269 794 Y C 2.357 178.294 175.900 0.061 0.000 1.125 794 Y CA 2.475 60.621 58.100 0.076 0.000 1.097 794 Y CB -0.842 37.635 38.460 0.028 0.000 0.978 794 Y HN 0.105 nan 8.280 nan 0.000 0.480 795 E N 0.681 120.807 120.200 -0.123 0.000 2.253 795 E HA -0.276 4.072 4.350 -0.003 0.000 0.202 795 E C 1.876 178.379 176.600 -0.162 0.000 1.014 795 E CA 2.277 58.534 56.400 -0.239 0.000 0.823 795 E CB -0.593 29.082 29.700 -0.043 0.000 0.736 795 E HN 0.580 nan 8.360 nan 0.000 0.478 796 K N 0.224 120.584 120.400 -0.066 0.000 2.103 796 K HA -0.077 4.241 4.320 -0.003 0.000 0.207 796 K C 2.150 178.747 176.600 -0.005 0.000 1.048 796 K CA 1.615 57.892 56.287 -0.017 0.000 0.930 796 K CB -0.306 32.208 32.500 0.022 0.000 0.716 796 K HN 0.242 nan 8.250 nan 0.000 0.444 797 L N 0.773 121.990 121.223 -0.011 0.000 2.187 797 L HA -0.144 4.195 4.340 -0.003 0.000 0.213 797 L C 0.702 177.511 176.870 -0.102 0.000 1.100 797 L CA 0.631 55.453 54.840 -0.031 0.000 0.765 797 L CB -0.373 41.657 42.059 -0.049 0.000 0.904 797 L HN 0.201 nan 8.230 nan 0.000 0.437 798 K N 1.490 121.784 120.400 -0.176 0.000 3.278 798 K HA -0.191 4.127 4.320 -0.003 0.000 0.270 798 K C -0.131 176.387 176.600 -0.138 0.000 0.955 798 K CA 0.962 57.158 56.287 -0.151 0.000 0.723 798 K CB -1.551 30.902 32.500 -0.079 0.000 1.382 798 K HN 0.429 nan 8.250 nan 0.000 0.461 799 T N -0.342 114.088 114.554 -0.206 0.000 3.295 799 T HA 0.230 4.579 4.350 -0.003 0.000 0.331 799 T C -1.339 173.302 174.700 -0.098 0.000 1.142 799 T CA -0.674 61.357 62.100 -0.115 0.000 1.078 799 T CB 1.222 70.055 68.868 -0.057 0.000 1.150 799 T HN 0.223 nan 8.240 nan 0.000 0.465 800 D N 3.407 123.803 120.400 -0.007 0.000 2.424 800 D HA 0.426 5.064 4.640 -0.003 0.000 0.244 800 D C -0.233 176.139 176.300 0.121 0.000 1.134 800 D CA 0.189 54.247 54.000 0.097 0.000 0.881 800 D CB 0.405 41.245 40.800 0.066 0.000 1.191 800 D HN 0.529 nan 8.370 nan 0.000 0.445 801 I N 4.002 124.692 120.570 0.201 0.000 2.478 801 I HA 0.323 4.492 4.170 -0.003 0.000 0.287 801 I C -0.307 175.848 176.117 0.063 0.000 1.042 801 I CA -0.928 60.435 61.300 0.104 0.000 1.067 801 I CB 1.469 39.512 38.000 0.072 0.000 1.233 801 I HN 0.136 nan 8.210 nan 0.000 0.431 802 K N 5.045 125.511 120.400 0.110 0.000 2.426 802 K HA 0.585 4.903 4.320 -0.003 0.000 0.251 802 K C -0.821 175.955 176.600 0.293 0.000 0.941 802 K CA -0.849 55.524 56.287 0.142 0.000 0.808 802 K CB 3.139 35.703 32.500 0.108 0.000 1.265 802 K HN 0.216 nan 8.250 nan 0.000 0.432 803 V N 1.702 121.783 119.914 0.278 0.000 2.775 803 V HA 0.245 4.363 4.120 -0.003 0.000 0.299 803 V C 0.153 176.345 176.094 0.164 0.000 1.062 803 V CA -0.619 61.862 62.300 0.302 0.000 1.063 803 V CB 1.492 33.447 31.823 0.219 0.000 0.994 803 V HN 0.390 nan 8.190 nan 0.000 0.483 804 V N 2.912 122.882 119.914 0.093 0.000 2.628 804 V HA 0.399 4.518 4.120 -0.003 0.000 0.306 804 V C -0.583 175.517 176.094 0.010 0.000 1.045 804 V CA -0.831 61.507 62.300 0.063 0.000 0.905 804 V CB 2.149 34.016 31.823 0.074 0.000 0.997 804 V HN 0.917 nan 8.190 nan 0.000 0.436 805 D N 1.812 122.220 120.400 0.014 0.000 2.255 805 D HA 0.345 4.983 4.640 -0.003 0.000 0.249 805 D C 0.778 177.069 176.300 -0.016 0.000 1.078 805 D CA -0.461 53.539 54.000 -0.001 0.000 0.896 805 D CB 0.929 41.734 40.800 0.009 0.000 1.194 805 D HN 0.378 nan 8.370 nan 0.000 0.429 806 R N 1.651 122.136 120.500 -0.024 0.000 2.500 806 R HA 0.013 4.351 4.340 -0.003 0.000 0.212 806 R C -0.321 175.968 176.300 -0.018 0.000 1.330 806 R CA 0.573 56.656 56.100 -0.028 0.000 1.262 806 R CB -0.083 30.200 30.300 -0.029 0.000 0.998 806 R HN 0.398 nan 8.270 nan 0.000 0.484 807 D N -1.034 119.358 120.400 -0.013 0.000 2.292 807 D HA -0.041 4.598 4.640 -0.003 0.000 0.322 807 D C -0.021 176.276 176.300 -0.005 0.000 1.087 807 D CA 0.156 54.151 54.000 -0.008 0.000 0.857 807 D CB 0.241 41.039 40.800 -0.004 0.000 1.445 807 D HN 0.153 nan 8.370 nan 0.000 0.528 808 S N 1.674 117.372 115.700 -0.003 0.000 2.549 808 S HA -0.008 4.461 4.470 -0.003 0.000 0.286 808 S C 1.504 176.099 174.600 -0.008 0.000 1.314 808 S CA -0.137 58.063 58.200 0.002 0.000 1.062 808 S CB 1.442 64.649 63.200 0.013 0.000 0.865 808 S HN 0.266 nan 8.310 nan 0.000 0.498 809 E N 2.221 122.419 120.200 -0.005 0.000 2.187 809 E HA -0.337 4.012 4.350 -0.003 0.000 0.199 809 E C 1.428 178.011 176.600 -0.030 0.000 1.004 809 E CA 1.839 58.231 56.400 -0.013 0.000 0.813 809 E CB -0.422 29.274 29.700 -0.007 0.000 0.736 809 E HN 0.886 nan 8.360 nan 0.000 0.468 810 E N 0.999 121.181 120.200 -0.030 0.000 2.012 810 E HA -0.226 4.122 4.350 -0.003 0.000 0.197 810 E C 2.255 178.786 176.600 -0.115 0.000 1.007 810 E CA 1.398 57.750 56.400 -0.079 0.000 0.816 810 E CB -0.291 29.387 29.700 -0.038 0.000 0.762 810 E HN 0.444 nan 8.360 nan 0.000 0.451 811 A N 1.221 123.996 122.820 -0.076 0.000 1.927 811 A HA -0.288 4.030 4.320 -0.003 0.000 0.220 811 A C 2.069 179.623 177.584 -0.050 0.000 1.185 811 A CA 1.994 53.989 52.037 -0.070 0.000 0.639 811 A CB -0.577 18.396 19.000 -0.046 0.000 0.820 811 A HN 0.180 nan 8.150 nan 0.000 0.451 812 E N -0.026 120.152 120.200 -0.037 0.000 2.204 812 E HA -0.116 4.233 4.350 -0.003 0.000 0.194 812 E C 1.689 178.280 176.600 -0.015 0.000 0.989 812 E CA 0.823 57.211 56.400 -0.020 0.000 0.824 812 E CB -0.233 29.458 29.700 -0.015 0.000 0.756 812 E HN 0.545 nan 8.360 nan 0.000 0.477 813 I N 0.851 121.397 120.570 -0.039 0.000 2.162 813 I HA -0.220 3.948 4.170 -0.003 0.000 0.238 813 I C 2.229 178.357 176.117 0.017 0.000 1.076 813 I CA 0.710 61.988 61.300 -0.036 0.000 1.353 813 I CB -1.065 36.879 38.000 -0.092 0.000 1.063 813 I HN 0.127 nan 8.210 nan 0.000 0.408 814 I N 0.967 121.523 120.570 -0.023 0.000 2.068 814 I HA -0.354 3.815 4.170 -0.003 0.000 0.238 814 I C 2.702 178.904 176.117 0.143 0.000 1.046 814 I CA 1.738 63.072 61.300 0.057 0.000 1.306 814 I CB -1.462 36.508 38.000 -0.049 0.000 1.023 814 I HN 0.265 nan 8.210 nan 0.000 0.399 815 R N 0.589 121.126 120.500 0.061 0.000 2.113 815 R HA -0.225 4.113 4.340 -0.003 0.000 0.244 815 R C 2.438 178.793 176.300 0.091 0.000 1.142 815 R CA 1.661 57.792 56.100 0.053 0.000 0.953 815 R CB -0.367 29.940 30.300 0.011 0.000 0.860 815 R HN 0.246 nan 8.270 nan 0.000 0.438 816 K N 0.124 120.581 120.400 0.096 0.000 2.032 816 K HA -0.192 4.126 4.320 -0.003 0.000 0.209 816 K C 1.978 178.706 176.600 0.213 0.000 1.048 816 K CA 1.521 57.875 56.287 0.112 0.000 0.927 816 K CB -0.629 31.915 32.500 0.074 0.000 0.712 816 K HN 0.197 nan 8.250 nan 0.000 0.441 817 Y N 1.543 121.904 120.300 0.100 0.000 2.145 817 Y HA -0.187 4.362 4.550 -0.002 0.000 0.286 817 Y C 2.190 178.258 175.900 0.281 0.000 1.145 817 Y CA 0.968 59.181 58.100 0.190 0.000 1.148 817 Y CB -0.692 37.876 38.460 0.179 0.000 0.981 817 Y HN -0.163 nan 8.280 nan 0.000 0.507 818 V N 1.515 121.610 119.914 0.301 0.000 2.214 818 V HA -0.390 3.729 4.120 -0.003 0.000 0.245 818 V C 2.393 178.484 176.094 -0.004 0.000 1.047 818 V CA 3.117 65.431 62.300 0.023 0.000 0.998 818 V CB -1.068 30.741 31.823 -0.024 0.000 0.633 818 V HN 0.440 nan 8.190 nan 0.000 0.446 819 K N 1.071 121.499 120.400 0.047 0.000 2.147 819 K HA -0.180 4.139 4.320 -0.003 0.000 0.205 819 K C 1.657 178.309 176.600 0.088 0.000 1.049 819 K CA 2.387 58.708 56.287 0.057 0.000 0.936 819 K CB -0.809 31.711 32.500 0.033 0.000 0.722 819 K HN 0.561 nan 8.250 nan 0.000 0.446 820 N N -0.204 118.567 118.700 0.118 0.000 2.142 820 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 820 N C 0.751 176.347 175.510 0.144 0.000 1.023 820 N CA 1.597 54.724 53.050 0.128 0.000 0.852 820 N CB -0.055 38.528 38.487 0.159 0.000 0.998 820 N HN 0.568 nan 8.380 nan 0.000 0.424 821 T N -2.051 112.605 114.554 0.169 0.000 3.235 821 T HA -0.012 4.337 4.350 -0.003 0.000 0.251 821 T C 0.242 174.969 174.700 0.044 0.000 1.060 821 T CA -0.200 61.988 62.100 0.146 0.000 0.949 821 T CB -0.315 68.701 68.868 0.247 0.000 1.020 821 T HN 0.109 nan 8.240 nan 0.000 0.564 822 H N 2.411 121.448 119.070 -0.054 0.000 2.934 822 H HA 0.638 5.192 4.556 -0.003 0.000 0.273 822 H C 0.656 175.933 175.328 -0.085 0.000 1.121 822 H CA -0.767 55.231 56.048 -0.082 0.000 1.451 822 H CB 0.021 29.744 29.762 -0.066 0.000 1.469 822 H HN 0.509 nan 8.280 nan 0.000 0.476 823 A N 3.754 126.611 122.820 0.062 0.000 2.552 823 A HA -0.049 4.269 4.320 -0.003 0.000 0.241 823 A C 1.570 179.129 177.584 -0.042 0.000 1.103 823 A CA 0.832 52.772 52.037 -0.161 0.000 0.789 823 A CB -0.028 18.436 19.000 -0.893 0.000 1.050 823 A HN 0.810 nan 8.150 nan 0.000 0.515 824 T N -1.601 112.923 114.554 -0.050 0.000 3.015 824 T HA 0.011 4.359 4.350 -0.003 0.000 0.250 824 T C 1.841 176.518 174.700 -0.037 0.000 1.057 824 T CA 1.481 63.565 62.100 -0.027 0.000 1.066 824 T CB -0.484 68.389 68.868 0.009 0.000 0.959 824 T HN 0.991 nan 8.240 nan 0.000 0.488 825 T N -0.893 113.624 114.554 -0.062 0.000 2.985 825 T HA -0.028 4.321 4.350 -0.003 0.000 0.266 825 T C 0.803 175.523 174.700 0.034 0.000 1.076 825 T CA 0.544 62.644 62.100 0.000 0.000 1.135 825 T CB -0.459 68.462 68.868 0.088 0.000 0.890 825 T HN 0.340 nan 8.240 nan 0.000 0.480 826 H N 3.578 122.637 119.070 -0.018 0.000 3.220 826 H HA 0.274 4.829 4.556 -0.002 0.000 0.225 826 H C 0.746 175.982 175.328 -0.153 0.000 1.869 826 H CA -0.557 55.408 56.048 -0.138 0.000 1.428 826 H CB -0.860 28.821 29.762 -0.135 0.000 1.792 826 H HN 0.587 nan 8.280 nan 0.000 0.595 827 N N -0.224 118.438 118.700 -0.063 0.000 2.270 827 N HA 0.049 4.788 4.740 -0.003 0.000 0.198 827 N C 1.048 176.481 175.510 -0.129 0.000 1.117 827 N CA 0.050 53.043 53.050 -0.096 0.000 0.845 827 N CB 0.305 38.756 38.487 -0.060 0.000 0.980 827 N HN 0.257 nan 8.380 nan 0.000 0.486 828 A N -0.241 122.434 122.820 -0.241 0.000 2.302 828 A HA 0.283 4.601 4.320 -0.003 0.000 0.219 828 A C -0.634 176.881 177.584 -0.116 0.000 1.243 828 A CA -0.173 51.767 52.037 -0.162 0.000 0.856 828 A CB -0.690 18.238 19.000 -0.120 0.000 0.893 828 A HN 0.456 nan 8.150 nan 0.000 0.491 829 Y N -4.226 116.078 120.300 0.006 0.000 2.687 829 Y HA 0.600 5.148 4.550 -0.003 0.000 0.338 829 Y C -2.040 173.831 175.900 -0.048 0.000 1.189 829 Y CA -2.994 55.048 58.100 -0.097 0.000 1.097 829 Y CB 0.013 38.300 38.460 -0.289 0.000 1.342 829 Y HN -0.050 nan 8.280 nan 0.000 0.461 830 D N 2.610 123.114 120.400 0.173 0.000 2.278 830 D HA 0.457 5.096 4.640 -0.003 0.000 0.245 830 D C -0.453 175.795 176.300 -0.086 0.000 1.052 830 D CA -0.241 53.796 54.000 0.061 0.000 0.834 830 D CB 2.442 43.234 40.800 -0.013 0.000 1.194 830 D HN 0.418 nan 8.370 nan 0.000 0.481 831 L N 1.413 122.571 121.223 -0.110 0.000 2.454 831 L HA 0.424 4.762 4.340 -0.003 0.000 0.256 831 L C 0.240 176.982 176.870 -0.214 0.000 1.136 831 L CA -0.037 54.609 54.840 -0.324 0.000 0.804 831 L CB 0.752 42.568 42.059 -0.406 0.000 1.181 831 L HN 0.479 nan 8.230 nan 0.000 0.469 832 E N 0.103 120.154 120.200 -0.249 0.000 2.454 832 E HA 0.234 4.583 4.350 -0.003 0.000 0.315 832 E C -1.412 175.093 176.600 -0.158 0.000 0.907 832 E CA -0.260 56.047 56.400 -0.156 0.000 0.797 832 E CB 1.374 31.006 29.700 -0.113 0.000 1.396 832 E HN 0.192 nan 8.360 nan 0.000 0.389 833 V N 6.277 126.111 119.914 -0.132 0.000 2.450 833 V HA 0.029 4.148 4.120 -0.003 0.000 0.281 833 V C 1.138 177.169 176.094 -0.104 0.000 1.019 833 V CA 0.419 62.647 62.300 -0.120 0.000 1.062 833 V CB 0.146 31.916 31.823 -0.090 0.000 0.979 833 V HN 0.714 nan 8.190 nan 0.000 0.477 834 I N 2.630 123.135 120.570 -0.108 0.000 2.522 834 I HA 0.128 4.296 4.170 -0.003 0.000 0.240 834 I C 0.655 176.687 176.117 -0.140 0.000 1.078 834 I CA 1.216 62.459 61.300 -0.094 0.000 1.422 834 I CB 0.105 38.069 38.000 -0.060 0.000 1.188 834 I HN 0.562 nan 8.210 nan 0.000 0.442 835 D N 0.875 121.143 120.400 -0.220 0.000 2.620 835 D HA 0.435 5.074 4.640 -0.003 0.000 0.252 835 D C -0.507 175.374 176.300 -0.699 0.000 1.207 835 D CA -0.198 53.525 54.000 -0.462 0.000 0.884 835 D CB 2.009 42.485 40.800 -0.540 0.000 1.262 835 D HN -0.035 nan 8.370 nan 0.000 0.552 836 I N 1.776 122.025 120.570 -0.534 0.000 2.472 836 I HA 0.341 4.509 4.170 -0.003 0.000 0.290 836 I C -0.354 175.457 176.117 -0.510 0.000 1.016 836 I CA -0.275 60.810 61.300 -0.358 0.000 1.348 836 I CB 0.581 38.503 38.000 -0.131 0.000 1.417 836 I HN 0.104 nan 8.210 nan 0.000 0.521 837 F N 3.815 123.855 119.950 0.150 0.000 2.588 837 F HA 0.447 4.972 4.527 -0.003 0.000 0.310 837 F C 0.000 175.904 175.800 0.173 0.000 1.082 837 F CA -1.038 57.044 58.000 0.137 0.000 0.929 837 F CB 1.663 40.722 39.000 0.099 0.000 1.254 837 F HN 0.257 nan 8.300 nan 0.000 0.455 838 K N 4.389 124.984 120.400 0.325 0.000 2.185 838 K HA 0.790 5.108 4.320 -0.003 0.000 0.269 838 K C -1.038 175.595 176.600 0.055 0.000 0.987 838 K CA -0.390 55.955 56.287 0.096 0.000 0.865 838 K CB 1.037 33.579 32.500 0.071 0.000 1.090 838 K HN 0.757 nan 8.250 nan 0.000 0.450 839 I N -0.601 119.943 120.570 -0.044 0.000 3.174 839 I HA 0.584 4.753 4.170 -0.003 0.000 0.313 839 I C -1.491 174.593 176.117 -0.055 0.000 1.155 839 I CA -0.814 60.482 61.300 -0.008 0.000 0.977 839 I CB 2.376 40.399 38.000 0.038 0.000 1.248 839 I HN 0.737 nan 8.210 nan 0.000 0.453 840 E N 2.936 123.119 120.200 -0.027 0.000 2.499 840 E HA 0.314 4.663 4.350 -0.003 0.000 0.327 840 E C -1.354 175.229 176.600 -0.029 0.000 0.929 840 E CA -0.645 55.732 56.400 -0.039 0.000 0.788 840 E CB 1.407 31.085 29.700 -0.035 0.000 1.452 840 E HN 0.676 nan 8.360 nan 0.000 0.387 841 R N 2.425 122.906 120.500 -0.032 0.000 2.522 841 R HA -0.004 4.335 4.340 -0.003 0.000 0.284 841 R C 0.288 176.573 176.300 -0.025 0.000 1.032 841 R CA 0.139 56.222 56.100 -0.029 0.000 1.049 841 R CB 0.535 30.819 30.300 -0.027 0.000 0.956 841 R HN 0.513 nan 8.270 nan 0.000 0.422 842 E N 2.381 122.563 120.200 -0.030 0.000 2.481 842 E HA -0.104 4.244 4.350 -0.003 0.000 0.240 842 E C 0.256 176.849 176.600 -0.012 0.000 1.193 842 E CA 0.776 57.162 56.400 -0.024 0.000 0.955 842 E CB -0.194 29.487 29.700 -0.032 0.000 1.006 842 E HN 0.875 nan 8.360 nan 0.000 0.483 843 G N 4.245 113.042 108.800 -0.005 0.000 2.142 843 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.225 843 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.225 843 G C 0.482 175.391 174.900 0.015 0.000 1.015 843 G CA 0.325 45.428 45.100 0.004 0.000 0.716 843 G HN 0.653 nan 8.290 nan 0.000 0.508 844 E N -0.921 119.288 120.200 0.014 0.000 2.190 844 E HA -0.021 4.327 4.350 -0.003 0.000 0.191 844 E C 2.685 179.326 176.600 0.068 0.000 0.978 844 E CA 0.960 57.377 56.400 0.028 0.000 0.839 844 E CB -0.229 29.468 29.700 -0.007 0.000 0.787 844 E HN 0.821 nan 8.360 nan 0.000 0.473 845 C N 1.135 120.468 119.300 0.055 0.000 2.413 845 C HA -0.136 4.323 4.460 -0.003 0.000 0.276 845 C C 2.514 177.558 174.990 0.089 0.000 1.248 845 C CA 1.347 60.421 59.018 0.093 0.000 1.742 845 C CB -0.891 26.881 27.740 0.053 0.000 2.017 845 C HN 0.451 nan 8.230 nan 0.000 0.481 846 Q N -0.190 119.639 119.800 0.048 0.000 2.226 846 Q HA -0.151 4.188 4.340 -0.003 0.000 0.204 846 Q C 2.473 178.491 176.000 0.029 0.000 0.975 846 Q CA 1.408 57.226 55.803 0.025 0.000 0.866 846 Q CB -0.319 28.425 28.738 0.011 0.000 0.915 846 Q HN 0.742 nan 8.270 nan 0.000 0.440 847 R N -0.539 120.002 120.500 0.067 0.000 2.210 847 R HA -0.080 4.259 4.340 -0.003 0.000 0.203 847 R C 1.355 177.758 176.300 0.171 0.000 1.010 847 R CA 0.543 56.697 56.100 0.090 0.000 1.008 847 R CB 0.213 30.570 30.300 0.095 0.000 0.923 847 R HN 0.259 nan 8.270 nan 0.000 0.469 848 Y N 1.008 121.335 120.300 0.045 0.000 2.497 848 Y HA 0.080 4.629 4.550 -0.002 0.000 0.265 848 Y C 1.824 177.740 175.900 0.028 0.000 1.111 848 Y CA 0.390 58.548 58.100 0.097 0.000 1.288 848 Y CB 0.170 38.670 38.460 0.066 0.000 1.082 848 Y HN -0.145 nan 8.280 nan 0.000 0.536 849 K N 1.593 121.969 120.400 -0.040 0.000 2.077 849 K HA -0.185 4.133 4.320 -0.003 0.000 0.213 849 K C -1.079 175.353 176.600 -0.281 0.000 1.051 849 K CA 2.460 58.660 56.287 -0.145 0.000 0.929 849 K CB -1.608 30.842 32.500 -0.083 0.000 0.715 849 K HN 0.256 nan 8.250 nan 0.000 0.451 850 P HA -0.086 nan 4.420 nan 0.000 0.212 850 P C 1.091 178.075 177.300 -0.525 0.000 1.180 850 P CA 1.416 64.211 63.100 -0.508 0.000 0.906 850 P CB -0.173 31.063 31.700 -0.774 0.000 0.782 851 F N 0.265 120.015 119.950 -0.333 0.000 2.333 851 F HA -0.093 4.432 4.527 -0.003 0.000 0.300 851 F C 2.109 177.573 175.800 -0.561 0.000 1.083 851 F CA 0.884 58.648 58.000 -0.392 0.000 1.395 851 F CB -1.324 37.474 39.000 -0.337 0.000 1.056 851 F HN -0.094 nan 8.300 nan 0.000 0.529 852 K N 0.840 120.848 120.400 -0.653 0.000 2.442 852 K HA -0.181 4.138 4.320 -0.003 0.000 0.200 852 K C 0.471 176.940 176.600 -0.218 0.000 1.045 852 K CA 1.263 57.215 56.287 -0.557 0.000 0.937 852 K CB -0.255 32.023 32.500 -0.371 0.000 0.757 852 K HN 0.162 nan 8.250 nan 0.000 0.474 853 Q N 0.666 120.362 119.800 -0.173 0.000 2.647 853 Q HA 0.261 4.599 4.340 -0.003 0.000 0.400 853 Q C -1.021 174.964 176.000 -0.025 0.000 0.959 853 Q CA -0.380 55.373 55.803 -0.082 0.000 1.079 853 Q CB 0.396 29.081 28.738 -0.088 0.000 1.351 853 Q HN 0.153 nan 8.270 nan 0.000 0.411 854 L N 0.843 122.074 121.223 0.014 0.000 2.257 854 L HA 0.529 4.868 4.340 -0.003 0.000 0.257 854 L C -0.366 176.604 176.870 0.166 0.000 1.033 854 L CA -0.778 54.128 54.840 0.110 0.000 0.835 854 L CB 1.422 43.530 42.059 0.081 0.000 1.398 854 L HN 0.355 nan 8.230 nan 0.000 0.429 855 H N 0.689 119.784 119.070 0.042 0.000 2.544 855 H HA 0.356 4.911 4.556 -0.002 0.000 0.342 855 H C -0.456 174.891 175.328 0.030 0.000 1.185 855 H CA -0.620 55.447 56.048 0.031 0.000 1.264 855 H CB 0.698 30.481 29.762 0.035 0.000 1.607 855 H HN 0.727 nan 8.280 nan 0.000 0.550 856 N N 0.962 119.634 118.700 -0.047 0.000 2.643 856 N HA -0.165 4.574 4.740 -0.003 0.000 0.267 856 N C -1.251 174.191 175.510 -0.112 0.000 1.158 856 N CA 0.018 52.993 53.050 -0.124 0.000 0.684 856 N CB -0.289 38.035 38.487 -0.272 0.000 0.879 856 N HN 0.632 nan 8.380 nan 0.000 0.553 857 R N 2.276 122.735 120.500 -0.068 0.000 2.343 857 R HA 0.480 4.819 4.340 -0.003 0.000 0.320 857 R C -0.100 176.132 176.300 -0.114 0.000 0.956 857 R CA -0.657 55.398 56.100 -0.074 0.000 0.836 857 R CB 1.452 31.752 30.300 0.001 0.000 1.151 857 R HN 0.377 nan 8.270 nan 0.000 0.450 858 R N 2.554 122.940 120.500 -0.191 0.000 2.867 858 R HA 0.416 4.754 4.340 -0.003 0.000 0.268 858 R C -0.827 175.330 176.300 -0.238 0.000 1.014 858 R CA -0.967 55.006 56.100 -0.212 0.000 0.946 858 R CB 1.209 31.363 30.300 -0.244 0.000 1.208 858 R HN 0.399 nan 8.270 nan 0.000 0.477 859 L N 3.196 124.300 121.223 -0.199 0.000 2.334 859 L HA 0.325 4.663 4.340 -0.003 0.000 0.286 859 L C -0.486 176.303 176.870 -0.135 0.000 1.108 859 L CA -0.300 54.441 54.840 -0.165 0.000 0.875 859 L CB 0.310 42.279 42.059 -0.152 0.000 1.246 859 L HN 0.379 nan 8.230 nan 0.000 0.439 860 L N 2.102 123.232 121.223 -0.154 0.000 2.334 860 L HA 0.448 4.787 4.340 -0.003 0.000 0.272 860 L C -0.356 176.624 176.870 0.183 0.000 1.020 860 L CA -0.733 54.111 54.840 0.008 0.000 0.812 860 L CB 1.438 43.470 42.059 -0.045 0.000 1.264 860 L HN 0.425 nan 8.230 nan 0.000 0.439 861 W N -0.484 121.029 121.300 0.355 0.000 2.116 861 W HA 0.417 5.076 4.660 -0.002 0.000 0.374 861 W C -0.128 176.556 176.519 0.275 0.000 1.445 861 W CA 0.216 57.713 57.345 0.254 0.000 1.582 861 W CB 0.381 29.890 29.460 0.082 0.000 1.263 861 W HN 0.394 nan 8.180 nan 0.000 0.683 862 H N -0.878 118.393 119.070 0.335 0.000 3.222 862 H HA 0.366 4.920 4.556 -0.002 0.000 0.315 862 H C -0.526 174.878 175.328 0.126 0.000 1.116 862 H CA -0.461 55.598 56.048 0.019 0.000 1.511 862 H CB 0.236 29.830 29.762 -0.280 0.000 2.059 862 H HN 0.523 nan 8.280 nan 0.000 0.420 863 G N 2.412 111.051 108.800 -0.268 0.000 2.388 863 G HA2 0.540 4.498 3.960 -0.003 0.000 0.330 863 G HA3 0.540 4.498 3.960 -0.003 0.000 0.330 863 G C -1.045 173.689 174.900 -0.276 0.000 1.142 863 G CA -0.319 44.724 45.100 -0.095 0.000 0.908 863 G HN 0.584 nan 8.290 nan 0.000 0.473 864 S N -0.178 115.497 115.700 -0.041 0.000 2.596 864 S HA 0.498 4.966 4.470 -0.003 0.000 0.270 864 S C -0.387 174.292 174.600 0.131 0.000 1.155 864 S CA -0.860 57.288 58.200 -0.087 0.000 0.827 864 S CB 1.465 64.519 63.200 -0.242 0.000 1.130 864 S HN 0.825 nan 8.310 nan 0.000 0.467 865 R N 1.741 122.249 120.500 0.013 0.000 2.421 865 R HA 0.166 4.504 4.340 -0.003 0.000 0.305 865 R C 0.918 177.385 176.300 0.279 0.000 1.039 865 R CA 0.634 56.789 56.100 0.091 0.000 1.003 865 R CB -0.105 30.243 30.300 0.080 0.000 0.959 865 R HN 0.776 nan 8.270 nan 0.000 0.427 866 T N 2.153 116.851 114.554 0.240 0.000 2.684 866 T HA -0.243 4.106 4.350 -0.003 0.000 0.267 866 T C 1.266 176.107 174.700 0.235 0.000 1.032 866 T CA 2.443 64.653 62.100 0.184 0.000 1.155 866 T CB -0.335 68.531 68.868 -0.002 0.000 0.857 866 T HN 0.851 nan 8.240 nan 0.000 0.457 867 T N -0.550 114.097 114.554 0.155 0.000 3.565 867 T HA 0.189 4.537 4.350 -0.003 0.000 0.248 867 T C 0.947 175.722 174.700 0.124 0.000 1.033 867 T CA -0.020 62.150 62.100 0.117 0.000 0.952 867 T CB -0.190 68.738 68.868 0.100 0.000 1.072 867 T HN 0.160 nan 8.240 nan 0.000 0.609 868 N N -0.590 118.214 118.700 0.172 0.000 2.360 868 N HA 0.299 5.038 4.740 -0.003 0.000 0.211 868 N C 0.715 176.229 175.510 0.006 0.000 1.147 868 N CA -0.311 52.779 53.050 0.066 0.000 0.866 868 N CB -0.076 38.414 38.487 0.005 0.000 1.206 868 N HN 0.299 nan 8.380 nan 0.000 0.478 869 F N 2.232 122.162 119.950 -0.032 0.000 2.095 869 F HA -0.094 4.431 4.527 -0.003 0.000 0.298 869 F C 2.405 178.152 175.800 -0.088 0.000 1.104 869 F CA 1.239 59.213 58.000 -0.043 0.000 1.232 869 F CB -0.822 38.155 39.000 -0.039 0.000 0.987 869 F HN 0.004 nan 8.300 nan 0.000 0.475 870 A N 0.376 123.188 122.820 -0.013 0.000 1.940 870 A HA -0.261 4.057 4.320 -0.003 0.000 0.221 870 A C 2.571 180.138 177.584 -0.029 0.000 1.190 870 A CA 2.307 54.250 52.037 -0.156 0.000 0.647 870 A CB -1.674 17.135 19.000 -0.319 0.000 0.821 870 A HN 0.451 nan 8.150 nan 0.000 0.457 871 G N -0.699 108.094 108.800 -0.011 0.000 2.430 871 G HA2 -0.013 3.946 3.960 -0.003 0.000 0.216 871 G HA3 -0.013 3.946 3.960 -0.003 0.000 0.216 871 G C 1.495 176.376 174.900 -0.031 0.000 1.146 871 G CA 0.938 46.037 45.100 -0.002 0.000 0.793 871 G HN 0.527 nan 8.290 nan 0.000 0.537 872 I N 0.270 120.793 120.570 -0.078 0.000 2.233 872 I HA -0.012 4.156 4.170 -0.003 0.000 0.243 872 I C 2.401 178.484 176.117 -0.056 0.000 1.093 872 I CA 0.630 61.862 61.300 -0.113 0.000 1.380 872 I CB -0.216 37.624 38.000 -0.266 0.000 1.067 872 I HN 0.034 nan 8.210 nan 0.000 0.413 873 L N -0.007 121.208 121.223 -0.013 0.000 2.549 873 L HA -0.105 4.234 4.340 -0.003 0.000 0.229 873 L C 2.385 179.252 176.870 -0.005 0.000 1.158 873 L CA 0.662 55.511 54.840 0.015 0.000 0.842 873 L CB -0.227 41.865 42.059 0.054 0.000 0.952 873 L HN 0.271 nan 8.230 nan 0.000 0.452 874 S N -1.175 114.521 115.700 -0.007 0.000 2.566 874 S HA 0.007 4.476 4.470 -0.003 0.000 0.234 874 S C 1.627 176.222 174.600 -0.009 0.000 1.075 874 S CA 0.000 58.198 58.200 -0.004 0.000 0.926 874 S CB 0.311 63.522 63.200 0.018 0.000 0.811 874 S HN 0.369 nan 8.310 nan 0.000 0.518 875 Q N 0.721 120.513 119.800 -0.013 0.000 2.281 875 Q HA 0.315 4.653 4.340 -0.003 0.000 0.215 875 Q C 0.949 176.934 176.000 -0.025 0.000 0.867 875 Q CA 0.468 56.262 55.803 -0.015 0.000 0.940 875 Q CB 0.718 29.450 28.738 -0.010 0.000 1.111 875 Q HN 0.581 nan 8.270 nan 0.000 0.513 876 G N 1.880 110.658 108.800 -0.037 0.000 2.785 876 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.685 876 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.685 876 G C -0.453 174.404 174.900 -0.071 0.000 1.480 876 G CA -0.723 44.348 45.100 -0.048 0.000 0.915 876 G HN 0.240 nan 8.290 nan 0.000 0.576 877 L N 1.785 122.947 121.223 -0.102 0.000 2.584 877 L HA 0.117 4.456 4.340 -0.003 0.000 0.272 877 L C 1.526 178.338 176.870 -0.097 0.000 1.195 877 L CA 0.069 54.820 54.840 -0.149 0.000 0.920 877 L CB 0.014 41.909 42.059 -0.272 0.000 1.173 877 L HN 0.499 nan 8.230 nan 0.000 0.489 878 R N 3.824 124.277 120.500 -0.079 0.000 2.700 878 R HA 0.563 4.902 4.340 -0.003 0.000 0.253 878 R C -0.258 176.011 176.300 -0.052 0.000 1.091 878 R CA -0.896 55.173 56.100 -0.051 0.000 1.104 878 R CB 1.866 32.146 30.300 -0.034 0.000 1.202 878 R HN 0.455 nan 8.270 nan 0.000 0.532 879 I N -0.774 119.765 120.570 -0.051 0.000 2.392 879 I HA 0.397 4.566 4.170 -0.003 0.000 0.295 879 I C 0.194 176.251 176.117 -0.100 0.000 0.985 879 I CA -1.189 60.069 61.300 -0.070 0.000 1.221 879 I CB 0.567 38.526 38.000 -0.067 0.000 1.366 879 I HN 0.508 nan 8.210 nan 0.000 0.467 880 A N 8.644 131.375 122.820 -0.148 0.000 2.580 880 A HA 0.281 4.600 4.320 -0.003 0.000 0.244 880 A C -1.895 175.524 177.584 -0.276 0.000 1.045 880 A CA -0.589 51.326 52.037 -0.204 0.000 0.761 880 A CB -1.207 17.590 19.000 -0.338 0.000 0.962 880 A HN 0.740 nan 8.150 nan 0.000 0.512 881 P HA -0.014 nan 4.420 nan 0.000 0.266 881 P C -2.124 175.007 177.300 -0.282 0.000 1.186 881 P CA -0.856 62.081 63.100 -0.271 0.000 0.767 881 P CB 0.003 31.530 31.700 -0.288 0.000 0.820 882 P HA -0.221 nan 4.420 nan 0.000 0.216 882 P C 1.015 178.252 177.300 -0.105 0.000 1.167 882 P CA 1.803 64.839 63.100 -0.107 0.000 0.914 882 P CB -0.339 31.328 31.700 -0.055 0.000 0.793 883 E N -0.696 119.448 120.200 -0.094 0.000 2.504 883 E HA -0.006 4.342 4.350 -0.003 0.000 0.206 883 E C 0.596 177.195 176.600 -0.000 0.000 1.109 883 E CA 0.451 56.838 56.400 -0.021 0.000 0.906 883 E CB -0.951 28.781 29.700 0.053 0.000 0.843 883 E HN 0.262 nan 8.360 nan 0.000 0.584 884 A N 1.980 124.729 122.820 -0.118 0.000 2.309 884 A HA 0.393 4.712 4.320 -0.003 0.000 0.298 884 A C -2.302 175.372 177.584 0.151 0.000 1.165 884 A CA -1.884 50.186 52.037 0.056 0.000 0.821 884 A CB 0.392 19.378 19.000 -0.023 0.000 1.102 884 A HN -0.084 nan 8.150 nan 0.000 0.500 885 P HA 0.046 nan 4.420 nan 0.000 0.264 885 P C 1.100 178.489 177.300 0.149 0.000 1.193 885 P CA -0.003 63.159 63.100 0.102 0.000 0.763 885 P CB 0.652 32.376 31.700 0.040 0.000 0.810 886 V N 2.692 122.645 119.914 0.065 0.000 2.392 886 V HA -0.241 3.877 4.120 -0.003 0.000 0.249 886 V C 2.419 178.440 176.094 -0.121 0.000 1.059 886 V CA 2.690 65.033 62.300 0.071 0.000 1.051 886 V CB -2.557 29.299 31.823 0.056 0.000 0.658 886 V HN 0.627 nan 8.190 nan 0.000 0.455 887 T N -1.020 113.293 114.554 -0.401 0.000 3.051 887 T HA 0.011 4.360 4.350 -0.003 0.000 0.269 887 T C 1.723 176.249 174.700 -0.290 0.000 1.127 887 T CA 1.057 62.707 62.100 -0.750 0.000 1.107 887 T CB -0.444 68.168 68.868 -0.426 0.000 0.898 887 T HN 0.555 nan 8.240 nan 0.000 0.517 888 G N -0.211 108.503 108.800 -0.143 0.000 2.848 888 G HA2 0.254 4.212 3.960 -0.003 0.000 0.208 888 G HA3 0.254 4.212 3.960 -0.003 0.000 0.208 888 G C -0.364 174.178 174.900 -0.596 0.000 1.152 888 G CA -0.207 44.693 45.100 -0.333 0.000 0.789 888 G HN 0.587 nan 8.290 nan 0.000 0.531 889 Y N -1.691 118.610 120.300 0.002 0.000 2.421 889 Y HA 0.398 4.946 4.550 -0.002 0.000 0.339 889 Y C 0.956 176.989 175.900 0.222 0.000 0.996 889 Y CA -1.201 56.943 58.100 0.074 0.000 1.046 889 Y CB 1.920 40.450 38.460 0.116 0.000 1.226 889 Y HN -0.034 nan 8.280 nan 0.000 0.445 890 M N 1.559 121.301 119.600 0.236 0.000 2.144 890 M HA -0.088 4.390 4.480 -0.003 0.000 0.260 890 M C -0.530 175.606 176.300 -0.273 0.000 1.067 890 M CA 2.282 57.558 55.300 -0.040 0.000 1.095 890 M CB 0.037 32.511 32.600 -0.210 0.000 1.365 890 M HN 0.622 nan 8.290 nan 0.000 0.406 891 F N 0.932 121.169 119.950 0.478 0.000 2.623 891 F HA 0.533 5.059 4.527 -0.003 0.000 0.361 891 F C 0.673 176.742 175.800 0.448 0.000 1.469 891 F CA -0.100 58.117 58.000 0.362 0.000 1.126 891 F CB 0.134 39.278 39.000 0.239 0.000 1.221 891 F HN 0.339 nan 8.300 nan 0.000 0.536 892 G N 1.302 110.450 108.800 0.581 0.000 2.877 892 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.279 892 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.279 892 G C -0.441 174.678 174.900 0.364 0.000 1.431 892 G CA -1.018 44.367 45.100 0.474 0.000 0.883 892 G HN 0.244 nan 8.290 nan 0.000 0.547 893 K N 1.083 121.562 120.400 0.133 0.000 2.284 893 K HA 0.568 4.886 4.320 -0.003 0.000 0.287 893 K C 0.641 177.228 176.600 -0.023 0.000 1.081 893 K CA 0.378 56.572 56.287 -0.155 0.000 0.910 893 K CB 1.092 33.393 32.500 -0.331 0.000 1.088 893 K HN 1.247 nan 8.250 nan 0.000 0.478 894 G N 2.359 111.124 108.800 -0.057 0.000 2.548 894 G HA2 0.369 4.328 3.960 -0.003 0.000 0.301 894 G HA3 0.369 4.328 3.960 -0.003 0.000 0.301 894 G C -1.141 173.741 174.900 -0.029 0.000 1.349 894 G CA -0.980 43.968 45.100 -0.253 0.000 0.792 894 G HN 0.408 nan 8.290 nan 0.000 0.481 895 I N 0.362 120.872 120.570 -0.100 0.000 2.428 895 I HA 0.375 4.544 4.170 -0.003 0.000 0.289 895 I C -0.854 175.332 176.117 0.115 0.000 1.019 895 I CA -0.512 60.827 61.300 0.065 0.000 1.351 895 I CB 0.969 39.006 38.000 0.061 0.000 1.412 895 I HN 0.278 nan 8.210 nan 0.000 0.513 896 Y N 5.264 125.568 120.300 0.006 0.000 2.377 896 Y HA 0.626 5.175 4.550 -0.002 0.000 0.339 896 Y C -0.401 175.528 175.900 0.049 0.000 1.011 896 Y CA -0.778 57.405 58.100 0.139 0.000 1.093 896 Y CB 1.313 39.842 38.460 0.115 0.000 1.201 896 Y HN 0.282 nan 8.280 nan 0.000 0.455 897 F N 0.299 120.457 119.950 0.348 0.000 2.675 897 F HA 0.887 5.413 4.527 -0.002 0.000 0.324 897 F C -0.143 175.941 175.800 0.473 0.000 1.106 897 F CA -1.161 57.064 58.000 0.375 0.000 0.970 897 F CB 1.597 40.731 39.000 0.223 0.000 1.385 897 F HN 0.493 nan 8.300 nan 0.000 0.489 898 A N -0.072 123.160 122.820 0.686 0.000 2.564 898 A HA 0.618 4.937 4.320 -0.003 0.000 0.288 898 A C -1.170 176.811 177.584 0.661 0.000 1.164 898 A CA -0.412 51.995 52.037 0.616 0.000 0.712 898 A CB 1.170 20.431 19.000 0.435 0.000 1.303 898 A HN 0.775 nan 8.150 nan 0.000 0.418 899 D N -1.053 119.702 120.400 0.591 0.000 2.433 899 D HA 0.190 4.828 4.640 -0.003 0.000 0.211 899 D C -0.151 176.443 176.300 0.489 0.000 1.114 899 D CA 0.146 54.498 54.000 0.585 0.000 0.837 899 D CB 0.204 41.319 40.800 0.524 0.000 0.984 899 D HN 0.211 nan 8.370 nan 0.000 0.505 900 M N 1.705 121.488 119.600 0.306 0.000 2.103 900 M HA 0.201 4.680 4.480 -0.003 0.000 0.350 900 M C 1.235 177.406 176.300 -0.215 0.000 1.100 900 M CA -0.669 54.662 55.300 0.052 0.000 1.042 900 M CB 1.421 33.973 32.600 -0.081 0.000 1.368 900 M HN -0.080 nan 8.290 nan 0.000 0.404 901 V N 3.717 123.258 119.914 -0.623 0.000 2.277 901 V HA -0.348 3.771 4.120 -0.003 0.000 0.255 901 V C 2.143 177.761 176.094 -0.793 0.000 1.074 901 V CA 3.275 64.701 62.300 -1.457 0.000 1.058 901 V CB -0.135 30.705 31.823 -1.638 0.000 0.656 901 V HN 0.994 nan 8.190 nan 0.000 0.449 902 S N -0.907 114.460 115.700 -0.555 0.000 2.442 902 S HA -0.270 4.198 4.470 -0.003 0.000 0.236 902 S C 1.990 176.455 174.600 -0.225 0.000 1.007 902 S CA 1.741 59.723 58.200 -0.364 0.000 0.965 902 S CB -0.571 62.445 63.200 -0.306 0.000 0.773 902 S HN 0.801 nan 8.310 nan 0.000 0.504 903 K N 1.752 122.071 120.400 -0.135 0.000 2.103 903 K HA -0.063 4.255 4.320 -0.003 0.000 0.204 903 K C 2.157 178.727 176.600 -0.049 0.000 1.052 903 K CA 1.509 57.752 56.287 -0.074 0.000 0.945 903 K CB -0.287 32.256 32.500 0.073 0.000 0.722 903 K HN 0.573 nan 8.250 nan 0.000 0.443 904 S N -0.410 115.302 115.700 0.019 0.000 2.501 904 S HA 0.134 4.603 4.470 -0.003 0.000 0.220 904 S C 2.040 176.670 174.600 0.051 0.000 0.997 904 S CA 0.296 58.600 58.200 0.174 0.000 0.919 904 S CB 0.373 63.687 63.200 0.191 0.000 0.778 904 S HN 0.348 nan 8.310 nan 0.000 0.523 905 A N 3.009 125.751 122.820 -0.130 0.000 1.968 905 A HA 0.013 4.331 4.320 -0.003 0.000 0.217 905 A C 1.844 179.431 177.584 0.004 0.000 1.169 905 A CA 1.092 53.072 52.037 -0.095 0.000 0.638 905 A CB -0.718 18.095 19.000 -0.313 0.000 0.812 905 A HN 0.499 nan 8.150 nan 0.000 0.446 906 N N -0.905 117.700 118.700 -0.158 0.000 2.635 906 N HA -0.103 4.635 4.740 -0.003 0.000 0.191 906 N C -0.313 174.999 175.510 -0.329 0.000 1.155 906 N CA 0.822 53.731 53.050 -0.235 0.000 0.927 906 N CB -0.315 37.861 38.487 -0.518 0.000 0.976 906 N HN 0.631 nan 8.380 nan 0.000 0.448 907 Y N -1.600 118.679 120.300 -0.035 0.000 2.681 907 Y HA 0.237 4.785 4.550 -0.003 0.000 0.267 907 Y C 1.181 176.921 175.900 -0.267 0.000 1.166 907 Y CA -0.797 57.212 58.100 -0.153 0.000 1.209 907 Y CB -0.156 38.194 38.460 -0.184 0.000 1.161 907 Y HN 0.032 nan 8.280 nan 0.000 0.534 908 C N -1.434 117.855 119.300 -0.018 0.000 2.791 908 C HA 0.106 4.564 4.460 -0.003 0.000 0.270 908 C C 0.581 175.545 174.990 -0.044 0.000 1.257 908 C CA 0.070 59.072 59.018 -0.027 0.000 1.699 908 C CB -1.718 26.067 27.740 0.076 0.000 1.904 908 C HN 0.690 nan 8.230 nan 0.000 0.603 909 H N 2.007 121.046 119.070 -0.052 0.000 2.496 909 H HA -0.149 4.406 4.556 -0.002 0.000 0.323 909 H C 0.198 175.434 175.328 -0.153 0.000 1.054 909 H CA 0.403 56.402 56.048 -0.080 0.000 1.095 909 H CB -1.229 28.517 29.762 -0.027 0.000 1.595 909 H HN 0.607 nan 8.280 nan 0.000 0.388 910 T N -0.959 113.508 114.554 -0.146 0.000 2.824 910 T HA 0.597 4.945 4.350 -0.003 0.000 0.280 910 T C 0.573 175.100 174.700 -0.289 0.000 0.995 910 T CA -0.356 61.607 62.100 -0.227 0.000 1.009 910 T CB 2.598 71.150 68.868 -0.527 0.000 0.955 910 T HN 0.404 nan 8.240 nan 0.000 0.452 911 S N 2.127 117.596 115.700 -0.384 0.000 2.801 911 S HA 0.363 4.831 4.470 -0.003 0.000 0.312 911 S C 1.067 175.258 174.600 -0.681 0.000 1.112 911 S CA -1.010 56.824 58.200 -0.611 0.000 0.943 911 S CB 1.217 64.216 63.200 -0.335 0.000 1.269 911 S HN 0.706 nan 8.310 nan 0.000 0.558 912 Q N -0.095 119.372 119.800 -0.557 0.000 2.123 912 Q HA 0.049 4.388 4.340 -0.003 0.000 0.199 912 Q C 2.185 178.104 176.000 -0.134 0.000 0.966 912 Q CA 1.262 56.891 55.803 -0.290 0.000 0.845 912 Q CB -0.820 27.810 28.738 -0.179 0.000 0.907 912 Q HN 0.922 nan 8.270 nan 0.000 0.439 913 G N 1.302 110.016 108.800 -0.143 0.000 2.476 913 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.218 913 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.218 913 G C 0.177 175.045 174.900 -0.053 0.000 1.164 913 G CA 0.991 46.042 45.100 -0.081 0.000 0.768 913 G HN 0.277 nan 8.290 nan 0.000 0.560 914 D N -0.267 120.089 120.400 -0.074 0.000 2.458 914 D HA 0.355 4.994 4.640 -0.003 0.000 0.258 914 D C -1.754 174.544 176.300 -0.004 0.000 1.134 914 D CA -2.007 51.974 54.000 -0.031 0.000 0.915 914 D CB 1.713 42.490 40.800 -0.039 0.000 1.028 914 D HN 0.080 nan 8.370 nan 0.000 0.508 915 P HA 0.180 nan 4.420 nan 0.000 0.262 915 P C -0.176 177.296 177.300 0.287 0.000 1.304 915 P CA 0.024 63.290 63.100 0.275 0.000 0.859 915 P CB 0.393 32.264 31.700 0.285 0.000 1.310 916 I N 0.011 120.686 120.570 0.175 0.000 2.418 916 I HA 0.517 4.686 4.170 -0.003 0.000 0.287 916 I C 0.524 176.726 176.117 0.142 0.000 1.008 916 I CA -0.643 60.761 61.300 0.173 0.000 1.104 916 I CB 2.174 40.229 38.000 0.092 0.000 1.264 916 I HN -0.126 nan 8.210 nan 0.000 0.438 917 G N 6.328 115.270 108.800 0.237 0.000 3.042 917 G HA2 0.845 4.803 3.960 -0.003 0.000 0.278 917 G HA3 0.845 4.803 3.960 -0.003 0.000 0.278 917 G C -1.222 173.694 174.900 0.026 0.000 1.371 917 G CA -0.682 44.511 45.100 0.154 0.000 1.009 917 G HN 0.391 nan 8.290 nan 0.000 0.523 918 L N 0.045 121.203 121.223 -0.109 0.000 2.362 918 L HA 0.691 5.029 4.340 -0.003 0.000 0.271 918 L C -0.802 176.065 176.870 -0.004 0.000 1.002 918 L CA -0.734 53.945 54.840 -0.269 0.000 0.818 918 L CB 2.189 43.641 42.059 -1.012 0.000 1.298 918 L HN 0.402 nan 8.230 nan 0.000 0.420 919 I N 2.119 122.771 120.570 0.137 0.000 2.769 919 I HA 0.473 4.641 4.170 -0.003 0.000 0.298 919 I C -1.277 175.096 176.117 0.427 0.000 1.128 919 I CA -0.519 60.966 61.300 0.308 0.000 1.031 919 I CB 2.635 40.735 38.000 0.167 0.000 1.235 919 I HN 0.478 nan 8.210 nan 0.000 0.423 920 L N 6.637 128.146 121.223 0.477 0.000 2.331 920 L HA 0.534 4.873 4.340 -0.003 0.000 0.275 920 L C -1.072 176.019 176.870 0.367 0.000 1.022 920 L CA -0.823 54.269 54.840 0.421 0.000 0.812 920 L CB 1.762 44.041 42.059 0.367 0.000 1.257 920 L HN 0.454 nan 8.230 nan 0.000 0.435 921 L N 2.505 123.860 121.223 0.221 0.000 2.353 921 L HA 0.526 4.864 4.340 -0.003 0.000 0.270 921 L C 0.096 177.026 176.870 0.099 0.000 1.003 921 L CA -0.291 54.567 54.840 0.031 0.000 0.862 921 L CB 1.495 43.531 42.059 -0.039 0.000 1.221 921 L HN 0.670 nan 8.230 nan 0.000 0.430 922 G N 1.580 110.447 108.800 0.111 0.000 2.537 922 G HA2 0.421 4.380 3.960 -0.003 0.000 0.323 922 G HA3 0.421 4.380 3.960 -0.003 0.000 0.323 922 G C -1.245 173.578 174.900 -0.129 0.000 1.207 922 G CA -0.339 44.776 45.100 0.024 0.000 0.976 922 G HN 0.472 nan 8.290 nan 0.000 0.487 923 E N 0.158 120.223 120.200 -0.224 0.000 2.081 923 E HA 0.435 4.783 4.350 -0.003 0.000 0.276 923 E C -0.836 175.552 176.600 -0.354 0.000 0.950 923 E CA -0.403 55.837 56.400 -0.267 0.000 0.776 923 E CB 1.320 30.870 29.700 -0.250 0.000 1.094 923 E HN 0.142 nan 8.360 nan 0.000 0.402 924 V N 3.029 122.719 119.914 -0.373 0.000 2.435 924 V HA 0.414 4.532 4.120 -0.003 0.000 0.290 924 V C 0.263 176.239 176.094 -0.196 0.000 1.030 924 V CA -0.817 61.245 62.300 -0.397 0.000 0.881 924 V CB 1.409 32.785 31.823 -0.746 0.000 0.983 924 V HN 0.765 nan 8.190 nan 0.000 0.445 925 A N 4.808 127.585 122.820 -0.071 0.000 2.922 925 A HA 0.485 4.803 4.320 -0.003 0.000 0.298 925 A C 1.048 178.556 177.584 -0.126 0.000 1.588 925 A CA -0.243 51.770 52.037 -0.039 0.000 1.288 925 A CB -0.352 18.669 19.000 0.036 0.000 1.130 925 A HN 0.913 nan 8.150 nan 0.000 0.557 926 L N 1.988 123.126 121.223 -0.142 0.000 2.083 926 L HA 0.000 4.339 4.340 -0.003 0.000 0.209 926 L C 2.175 179.000 176.870 -0.075 0.000 1.083 926 L CA 1.651 56.424 54.840 -0.111 0.000 0.752 926 L CB -0.589 41.404 42.059 -0.110 0.000 0.899 926 L HN 0.946 nan 8.230 nan 0.000 0.433 927 G N -0.206 108.487 108.800 -0.178 0.000 2.591 927 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.298 927 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.298 927 G C 0.067 174.786 174.900 -0.300 0.000 1.195 927 G CA 0.159 45.145 45.100 -0.191 0.000 0.989 927 G HN 0.320 nan 8.290 nan 0.000 0.551 928 N N 1.975 120.677 118.700 0.004 0.000 2.437 928 N HA 0.415 5.154 4.740 -0.003 0.000 0.243 928 N C 0.599 176.111 175.510 0.003 0.000 1.041 928 N CA 0.123 53.175 53.050 0.004 0.000 0.940 928 N CB 0.622 39.081 38.487 -0.047 0.000 1.133 928 N HN 0.465 nan 8.380 nan 0.000 0.506 929 M N 1.421 121.036 119.600 0.025 0.000 2.241 929 M HA 0.101 4.580 4.480 -0.003 0.000 0.335 929 M C -0.201 176.170 176.300 0.118 0.000 1.122 929 M CA -0.177 55.158 55.300 0.059 0.000 1.164 929 M CB 0.568 33.195 32.600 0.045 0.000 1.459 929 M HN 0.346 nan 8.290 nan 0.000 0.461 930 Y N 1.714 121.982 120.300 -0.053 0.000 2.841 930 Y HA 0.285 4.834 4.550 -0.003 0.000 0.329 930 Y C -0.578 175.265 175.900 -0.095 0.000 1.062 930 Y CA -1.329 56.735 58.100 -0.060 0.000 1.281 930 Y CB 0.004 38.431 38.460 -0.055 0.000 1.147 930 Y HN 0.578 nan 8.280 nan 0.000 0.521 931 E N 4.997 125.112 120.200 -0.141 0.000 2.311 931 E HA 0.122 4.470 4.350 -0.003 0.000 0.247 931 E C -1.030 175.348 176.600 -0.369 0.000 1.215 931 E CA 0.676 56.946 56.400 -0.217 0.000 0.957 931 E CB -0.276 29.355 29.700 -0.116 0.000 1.020 931 E HN 0.573 nan 8.360 nan 0.000 0.461 932 L N 3.902 124.878 121.223 -0.412 0.000 2.346 932 L HA 0.410 4.748 4.340 -0.003 0.000 0.276 932 L C 1.288 177.951 176.870 -0.345 0.000 1.006 932 L CA -0.628 53.912 54.840 -0.501 0.000 0.817 932 L CB 1.696 43.497 42.059 -0.429 0.000 1.272 932 L HN 0.472 nan 8.230 nan 0.000 0.421 933 K N 0.750 120.889 120.400 -0.435 0.000 2.425 933 K HA 0.197 4.516 4.320 -0.003 0.000 0.201 933 K C 0.234 176.826 176.600 -0.012 0.000 1.128 933 K CA -0.141 56.080 56.287 -0.109 0.000 1.000 933 K CB 0.565 33.079 32.500 0.023 0.000 0.961 933 K HN 0.614 nan 8.250 nan 0.000 0.555 934 H N 0.757 119.876 119.070 0.082 0.000 2.649 934 H HA 0.686 5.241 4.556 -0.003 0.000 0.337 934 H C -0.730 174.632 175.328 0.058 0.000 1.282 934 H CA -1.012 55.065 56.048 0.047 0.000 1.333 934 H CB 0.920 30.688 29.762 0.009 0.000 1.787 934 H HN 0.081 nan 8.280 nan 0.000 0.632 935 A N 0.732 123.557 122.820 0.009 0.000 2.312 935 A HA 0.568 4.886 4.320 -0.003 0.000 0.326 935 A C -0.283 177.176 177.584 -0.209 0.000 1.172 935 A CA -0.192 51.687 52.037 -0.262 0.000 0.821 935 A CB 0.488 19.292 19.000 -0.326 0.000 1.166 935 A HN 0.890 nan 8.150 nan 0.000 0.493 936 S N 1.120 116.646 115.700 -0.289 0.000 2.550 936 S HA 0.519 4.987 4.470 -0.003 0.000 0.270 936 S C -1.116 173.329 174.600 -0.259 0.000 1.145 936 S CA -0.846 57.217 58.200 -0.229 0.000 0.852 936 S CB 0.958 64.195 63.200 0.063 0.000 1.119 936 S HN 0.627 nan 8.310 nan 0.000 0.465 937 H N 2.482 121.631 119.070 0.132 0.000 2.565 937 H HA 0.308 4.863 4.556 -0.003 0.000 0.231 937 H C 0.193 175.619 175.328 0.162 0.000 1.692 937 H CA -0.715 55.427 56.048 0.156 0.000 1.269 937 H CB -0.375 29.462 29.762 0.124 0.000 1.615 937 H HN 0.491 nan 8.280 nan 0.000 0.554 938 I N 2.101 122.834 120.570 0.271 0.000 2.996 938 I HA -0.207 3.961 4.170 -0.003 0.000 0.311 938 I C 1.536 177.720 176.117 0.112 0.000 1.219 938 I CA 0.894 62.294 61.300 0.167 0.000 1.452 938 I CB 0.133 38.214 38.000 0.134 0.000 1.319 938 I HN 0.464 nan 8.210 nan 0.000 0.564 939 S N 4.794 120.511 115.700 0.027 0.000 2.727 939 S HA 0.198 4.667 4.470 -0.003 0.000 0.249 939 S C 0.277 174.840 174.600 -0.061 0.000 1.079 939 S CA -0.469 57.738 58.200 0.011 0.000 0.912 939 S CB 0.687 63.909 63.200 0.036 0.000 0.861 939 S HN 0.713 nan 8.310 nan 0.000 0.484 940 K N 0.225 120.570 120.400 -0.093 0.000 2.443 940 K HA 0.770 5.088 4.320 -0.003 0.000 0.251 940 K C -1.827 174.655 176.600 -0.197 0.000 0.972 940 K CA -1.009 55.203 56.287 -0.126 0.000 0.833 940 K CB 1.708 34.164 32.500 -0.074 0.000 1.317 940 K HN 0.101 nan 8.250 nan 0.000 0.441 941 L N 1.390 122.478 121.223 -0.224 0.000 2.330 941 L HA 0.544 4.882 4.340 -0.003 0.000 0.271 941 L C -2.525 174.183 176.870 -0.271 0.000 1.013 941 L CA -1.795 52.872 54.840 -0.289 0.000 0.816 941 L CB 1.140 43.034 42.059 -0.275 0.000 1.287 941 L HN 0.602 nan 8.230 nan 0.000 0.435 942 P HA 0.197 nan 4.420 nan 0.000 0.274 942 P C -0.988 176.170 177.300 -0.237 0.000 1.231 942 P CA -0.569 62.323 63.100 -0.347 0.000 0.790 942 P CB 0.440 31.796 31.700 -0.574 0.000 0.951 943 K N 1.139 121.444 120.400 -0.157 0.000 2.494 943 K HA 0.030 4.349 4.320 -0.003 0.000 0.273 943 K C 1.589 178.104 176.600 -0.142 0.000 0.970 943 K CA 1.540 57.759 56.287 -0.114 0.000 0.963 943 K CB -0.373 32.082 32.500 -0.075 0.000 0.913 943 K HN 0.783 nan 8.250 nan 0.000 0.502 944 G N 2.488 111.204 108.800 -0.141 0.000 2.382 944 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.259 944 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.259 944 G C 0.092 174.726 174.900 -0.444 0.000 1.009 944 G CA 0.664 45.630 45.100 -0.224 0.000 0.625 944 G HN 0.519 nan 8.290 nan 0.000 0.541 945 K N 0.613 120.822 120.400 -0.318 0.000 2.382 945 K HA 0.405 4.724 4.320 -0.003 0.000 0.275 945 K C 0.306 176.764 176.600 -0.236 0.000 1.009 945 K CA 0.127 56.247 56.287 -0.278 0.000 0.970 945 K CB 0.433 32.789 32.500 -0.241 0.000 0.934 945 K HN 0.676 nan 8.250 nan 0.000 0.479 946 H N -0.853 118.215 119.070 -0.004 0.000 2.750 946 H HA 0.124 4.678 4.556 -0.003 0.000 0.252 946 H C -0.117 175.215 175.328 0.005 0.000 1.176 946 H CA -0.305 55.741 56.048 -0.004 0.000 0.987 946 H CB 0.655 30.417 29.762 0.001 0.000 1.810 946 H HN 0.811 nan 8.280 nan 0.000 0.630 947 S N -1.036 114.748 115.700 0.140 0.000 2.636 947 S HA 0.316 4.785 4.470 -0.003 0.000 0.277 947 S C -1.777 172.928 174.600 0.174 0.000 1.154 947 S CA -0.889 57.414 58.200 0.171 0.000 1.069 947 S CB 1.274 64.526 63.200 0.087 0.000 1.226 947 S HN -0.036 nan 8.310 nan 0.000 0.457 948 V N 1.169 121.162 119.914 0.132 0.000 3.000 948 V HA 0.723 4.842 4.120 -0.003 0.000 0.300 948 V C -1.390 174.623 176.094 -0.134 0.000 1.251 948 V CA -0.563 61.758 62.300 0.036 0.000 0.972 948 V CB 2.080 33.927 31.823 0.039 0.000 1.065 948 V HN 0.990 nan 8.190 nan 0.000 0.431 949 K N 2.636 122.899 120.400 -0.228 0.000 2.535 949 K HA 0.592 4.910 4.320 -0.003 0.000 0.253 949 K C 0.030 176.361 176.600 -0.448 0.000 0.953 949 K CA -0.316 55.761 56.287 -0.351 0.000 0.863 949 K CB 1.659 34.014 32.500 -0.241 0.000 1.111 949 K HN 0.964 nan 8.250 nan 0.000 0.431 950 G N 4.710 113.172 108.800 -0.563 0.000 2.378 950 G HA2 0.256 4.214 3.960 -0.003 0.000 0.255 950 G HA3 0.256 4.214 3.960 -0.003 0.000 0.255 950 G C -0.008 174.777 174.900 -0.191 0.000 1.270 950 G CA -0.495 44.365 45.100 -0.399 0.000 0.876 950 G HN 0.533 nan 8.290 nan 0.000 0.521 951 L N 1.931 123.086 121.223 -0.113 0.000 2.334 951 L HA 0.639 4.977 4.340 -0.003 0.000 0.277 951 L C 0.934 177.796 176.870 -0.012 0.000 1.075 951 L CA -0.583 54.216 54.840 -0.069 0.000 0.804 951 L CB 1.382 43.403 42.059 -0.064 0.000 1.174 951 L HN 0.613 nan 8.230 nan 0.000 0.438 952 G N 0.982 109.776 108.800 -0.009 0.000 2.569 952 G HA2 0.326 4.284 3.960 -0.003 0.000 0.300 952 G HA3 0.326 4.284 3.960 -0.003 0.000 0.300 952 G C 0.247 175.118 174.900 -0.049 0.000 1.269 952 G CA -0.485 44.606 45.100 -0.016 0.000 0.959 952 G HN 0.499 nan 8.290 nan 0.000 0.478 953 K N -0.566 119.771 120.400 -0.104 0.000 2.103 953 K HA -0.032 4.287 4.320 -0.003 0.000 0.207 953 K C 0.955 177.503 176.600 -0.086 0.000 1.048 953 K CA 1.166 57.392 56.287 -0.101 0.000 0.930 953 K CB -0.193 32.221 32.500 -0.142 0.000 0.716 953 K HN 0.483 nan 8.250 nan 0.000 0.444 954 T N -0.362 114.121 114.554 -0.119 0.000 2.950 954 T HA 0.379 4.727 4.350 -0.003 0.000 0.288 954 T C -0.242 174.512 174.700 0.090 0.000 1.035 954 T CA -0.506 61.586 62.100 -0.013 0.000 1.028 954 T CB 2.352 71.217 68.868 -0.005 0.000 1.109 954 T HN 0.024 nan 8.240 nan 0.000 0.514 955 T N 1.097 115.726 114.554 0.126 0.000 2.831 955 T HA 0.421 4.769 4.350 -0.003 0.000 0.333 955 T C -3.067 171.720 174.700 0.145 0.000 1.684 955 T CA -1.045 61.146 62.100 0.151 0.000 1.049 955 T CB 1.326 70.258 68.868 0.107 0.000 1.518 955 T HN 0.217 nan 8.240 nan 0.000 0.491 956 P HA 0.180 nan 4.420 nan 0.000 0.269 956 P C -0.804 176.560 177.300 0.107 0.000 1.209 956 P CA -0.201 62.988 63.100 0.150 0.000 0.776 956 P CB 0.357 32.166 31.700 0.181 0.000 0.876 957 D N 4.106 124.558 120.400 0.087 0.000 2.434 957 D HA -0.022 4.617 4.640 -0.003 0.000 0.252 957 D C -1.095 175.239 176.300 0.057 0.000 1.185 957 D CA -1.391 52.647 54.000 0.063 0.000 0.886 957 D CB 0.690 41.521 40.800 0.053 0.000 1.148 957 D HN 0.225 nan 8.370 nan 0.000 0.483 958 P HA -0.142 nan 4.420 nan 0.000 0.216 958 P C 1.030 178.348 177.300 0.030 0.000 1.153 958 P CA 0.911 64.037 63.100 0.043 0.000 0.848 958 P CB 0.021 31.746 31.700 0.041 0.000 0.787 959 S N -0.949 114.767 115.700 0.027 0.000 2.660 959 S HA 0.209 4.678 4.470 -0.003 0.000 0.228 959 S C 1.735 176.345 174.600 0.016 0.000 0.966 959 S CA 0.509 58.721 58.200 0.019 0.000 0.940 959 S CB -0.888 62.323 63.200 0.018 0.000 0.773 959 S HN 0.157 nan 8.310 nan 0.000 0.535 960 A N 0.806 123.638 122.820 0.020 0.000 2.343 960 A HA 0.386 4.704 4.320 -0.003 0.000 0.223 960 A C 0.427 178.013 177.584 0.002 0.000 1.214 960 A CA -0.528 51.519 52.037 0.017 0.000 0.900 960 A CB -0.266 18.752 19.000 0.030 0.000 0.942 960 A HN 0.459 nan 8.150 nan 0.000 0.507 961 N N 0.976 119.675 118.700 -0.001 0.000 2.411 961 N HA 0.248 4.986 4.740 -0.003 0.000 0.265 961 N C -0.118 175.370 175.510 -0.037 0.000 1.266 961 N CA 0.686 53.721 53.050 -0.025 0.000 0.889 961 N CB 0.225 38.702 38.487 -0.016 0.000 1.069 961 N HN 0.396 nan 8.380 nan 0.000 0.476 962 I N -0.239 120.292 120.570 -0.065 0.000 3.660 962 I HA 0.438 4.606 4.170 -0.003 0.000 0.285 962 I C 0.386 176.457 176.117 -0.078 0.000 1.266 962 I CA -0.826 60.437 61.300 -0.062 0.000 0.987 962 I CB 1.403 39.364 38.000 -0.066 0.000 1.417 962 I HN 0.375 nan 8.210 nan 0.000 0.590 963 S N 1.897 117.557 115.700 -0.067 0.000 2.566 963 S HA 0.483 4.952 4.470 -0.003 0.000 0.273 963 S C -1.446 173.122 174.600 -0.053 0.000 1.157 963 S CA -0.681 57.481 58.200 -0.063 0.000 0.938 963 S CB 1.237 64.413 63.200 -0.039 0.000 1.087 963 S HN 0.501 nan 8.310 nan 0.000 0.474 964 L N 4.380 125.570 121.223 -0.055 0.000 2.316 964 L HA 0.487 4.826 4.340 -0.003 0.000 0.280 964 L C -0.364 176.503 176.870 -0.006 0.000 1.006 964 L CA -0.159 54.662 54.840 -0.032 0.000 0.836 964 L CB 0.693 42.724 42.059 -0.047 0.000 1.221 964 L HN 0.976 nan 8.230 nan 0.000 0.418 965 D N 3.716 124.119 120.400 0.005 0.000 3.059 965 D HA -0.222 4.417 4.640 -0.003 0.000 0.220 965 D C 0.856 177.162 176.300 0.010 0.000 1.169 965 D CA 1.242 55.251 54.000 0.016 0.000 0.902 965 D CB -0.535 40.285 40.800 0.034 0.000 1.116 965 D HN 1.112 nan 8.370 nan 0.000 0.417 966 G N -1.184 107.615 108.800 -0.002 0.000 3.178 966 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.200 966 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.200 966 G C 0.225 175.116 174.900 -0.014 0.000 1.831 966 G CA -0.052 45.046 45.100 -0.003 0.000 1.470 966 G HN 0.690 nan 8.290 nan 0.000 0.591 967 V N 3.007 122.913 119.914 -0.013 0.000 2.886 967 V HA 0.066 4.185 4.120 -0.003 0.000 0.294 967 V C 0.523 176.578 176.094 -0.064 0.000 1.219 967 V CA 1.276 63.556 62.300 -0.034 0.000 1.334 967 V CB 0.182 31.982 31.823 -0.039 0.000 0.828 967 V HN 0.523 nan 8.190 nan 0.000 0.480 968 D N 4.157 124.516 120.400 -0.068 0.000 2.417 968 D HA 0.333 4.971 4.640 -0.003 0.000 0.250 968 D C -0.261 175.958 176.300 -0.136 0.000 1.166 968 D CA 0.213 54.163 54.000 -0.082 0.000 0.881 968 D CB 0.965 41.730 40.800 -0.059 0.000 1.164 968 D HN 0.327 nan 8.370 nan 0.000 0.467 969 V N 5.706 125.513 119.914 -0.178 0.000 2.378 969 V HA 0.286 4.404 4.120 -0.003 0.000 0.288 969 V C -2.089 173.828 176.094 -0.295 0.000 1.016 969 V CA -1.606 60.501 62.300 -0.321 0.000 0.840 969 V CB 1.915 33.493 31.823 -0.408 0.000 0.994 969 V HN 0.455 nan 8.190 nan 0.000 0.431 970 P HA 0.130 nan 4.420 nan 0.000 0.218 970 P C 0.390 177.671 177.300 -0.031 0.000 1.793 970 P CA -0.278 62.784 63.100 -0.064 0.000 0.941 970 P CB -0.183 31.568 31.700 0.084 0.000 1.919 971 L N -2.223 118.906 121.223 -0.157 0.000 2.660 971 L HA 0.337 4.675 4.340 -0.003 0.000 0.238 971 L C 0.966 177.894 176.870 0.097 0.000 1.161 971 L CA -0.348 54.494 54.840 0.004 0.000 0.937 971 L CB -1.508 40.492 42.059 -0.097 0.000 1.122 971 L HN -0.057 nan 8.230 nan 0.000 0.435 972 G N 0.267 109.118 108.800 0.084 0.000 2.358 972 G HA2 0.299 4.257 3.960 -0.003 0.000 0.273 972 G HA3 0.299 4.257 3.960 -0.003 0.000 0.273 972 G C 0.279 175.245 174.900 0.111 0.000 1.215 972 G CA 0.164 45.313 45.100 0.082 0.000 0.910 972 G HN 0.363 nan 8.290 nan 0.000 0.467 973 T N 1.691 116.302 114.554 0.095 0.000 2.897 973 T HA 0.207 4.556 4.350 -0.003 0.000 0.304 973 T C 1.290 176.049 174.700 0.098 0.000 1.051 973 T CA 0.387 62.544 62.100 0.095 0.000 1.132 973 T CB 0.082 68.991 68.868 0.067 0.000 1.066 973 T HN 1.052 nan 8.240 nan 0.000 0.518 974 G N 3.215 112.080 108.800 0.109 0.000 2.287 974 G HA2 0.411 4.370 3.960 -0.003 0.000 0.235 974 G HA3 0.411 4.370 3.960 -0.003 0.000 0.235 974 G C -0.509 174.444 174.900 0.088 0.000 1.258 974 G CA -0.417 44.752 45.100 0.116 0.000 0.884 974 G HN 0.828 nan 8.290 nan 0.000 0.518 975 I N 0.085 120.707 120.570 0.086 0.000 2.969 975 I HA 0.427 4.595 4.170 -0.003 0.000 0.307 975 I C 0.142 176.289 176.117 0.049 0.000 1.149 975 I CA -0.796 60.540 61.300 0.060 0.000 1.008 975 I CB 2.376 40.409 38.000 0.055 0.000 1.232 975 I HN 0.444 nan 8.210 nan 0.000 0.435 976 S N 2.842 118.559 115.700 0.030 0.000 2.474 976 S HA 0.480 4.949 4.470 -0.003 0.000 0.276 976 S C -0.036 174.573 174.600 0.015 0.000 1.227 976 S CA -0.383 57.825 58.200 0.014 0.000 1.050 976 S CB 0.015 63.218 63.200 0.004 0.000 0.939 976 S HN 0.661 nan 8.310 nan 0.000 0.490 977 S N 3.712 119.417 115.700 0.010 0.000 2.617 977 S HA 0.465 4.933 4.470 -0.003 0.000 0.269 977 S C 0.947 175.550 174.600 0.004 0.000 1.292 977 S CA -0.309 57.897 58.200 0.011 0.000 1.010 977 S CB 1.119 64.326 63.200 0.011 0.000 0.944 977 S HN 0.867 nan 8.310 nan 0.000 0.536 978 G N 0.220 109.024 108.800 0.007 0.000 3.414 978 G HA2 0.416 4.375 3.960 -0.003 0.000 0.258 978 G HA3 0.416 4.375 3.960 -0.003 0.000 0.258 978 G C -0.293 174.609 174.900 0.002 0.000 1.348 978 G CA -0.434 44.668 45.100 0.004 0.000 1.319 978 G HN 0.752 nan 8.290 nan 0.000 0.555 979 V N 1.887 121.801 119.914 -0.001 0.000 2.315 979 V HA 0.241 4.360 4.120 -0.003 0.000 0.265 979 V C -0.742 175.350 176.094 -0.004 0.000 1.019 979 V CA -1.379 60.921 62.300 -0.000 0.000 0.824 979 V CB 0.324 32.145 31.823 -0.003 0.000 1.072 979 V HN 0.501 nan 8.190 nan 0.000 0.448 980 N N 3.299 121.997 118.700 -0.004 0.000 2.621 980 N HA 0.393 5.131 4.740 -0.003 0.000 0.237 980 N C -0.365 175.144 175.510 -0.001 0.000 0.997 980 N CA -0.292 52.753 53.050 -0.008 0.000 0.918 980 N CB 2.170 40.649 38.487 -0.014 0.000 1.122 980 N HN 0.717 nan 8.380 nan 0.000 0.510 981 D N -0.892 119.510 120.400 0.004 0.000 1.490 981 D HA -0.131 4.507 4.640 -0.003 0.000 0.826 981 D C 0.270 176.584 176.300 0.025 0.000 0.451 981 D CA -0.031 53.976 54.000 0.012 0.000 1.354 981 D CB -0.754 40.056 40.800 0.016 0.000 1.048 981 D HN 0.323 nan 8.370 nan 0.000 0.389 982 T N 1.137 115.711 114.554 0.033 0.000 2.934 982 T HA 0.142 4.491 4.350 -0.003 0.000 0.321 982 T C 1.761 176.485 174.700 0.040 0.000 1.080 982 T CA 1.461 63.591 62.100 0.051 0.000 1.132 982 T CB 1.046 69.937 68.868 0.038 0.000 1.039 982 T HN 0.302 nan 8.240 nan 0.000 0.543 983 S N 5.037 120.772 115.700 0.058 0.000 2.354 983 S HA -0.039 4.429 4.470 -0.003 0.000 0.219 983 S C 1.148 175.775 174.600 0.046 0.000 1.035 983 S CA 0.644 58.873 58.200 0.048 0.000 1.037 983 S CB -0.899 62.331 63.200 0.050 0.000 0.956 983 S HN 0.714 nan 8.310 nan 0.000 0.428 984 L N 2.359 123.628 121.223 0.077 0.000 2.578 984 L HA 0.024 4.363 4.340 -0.003 0.000 0.279 984 L C 1.206 178.077 176.870 0.002 0.000 1.227 984 L CA -0.512 54.383 54.840 0.091 0.000 0.900 984 L CB 0.008 42.159 42.059 0.154 0.000 1.144 984 L HN 0.307 nan 8.230 nan 0.000 0.496 985 L N 3.714 124.908 121.223 -0.049 0.000 2.418 985 L HA 0.093 4.431 4.340 -0.003 0.000 0.218 985 L C 0.093 176.545 176.870 -0.696 0.000 1.125 985 L CA 1.042 55.668 54.840 -0.357 0.000 0.835 985 L CB -1.021 40.788 42.059 -0.417 0.000 0.953 985 L HN 0.519 nan 8.230 nan 0.000 0.454 986 Y N -1.816 118.535 120.300 0.085 0.000 2.625 986 Y HA 0.355 4.903 4.550 -0.003 0.000 0.338 986 Y C 0.647 176.599 175.900 0.086 0.000 1.123 986 Y CA -1.529 56.624 58.100 0.088 0.000 1.046 986 Y CB 0.577 39.109 38.460 0.120 0.000 1.299 986 Y HN -0.175 nan 8.280 nan 0.000 0.464 987 N N 1.299 120.136 118.700 0.227 0.000 2.297 987 N HA 0.236 4.975 4.740 -0.003 0.000 0.232 987 N C -0.881 174.657 175.510 0.047 0.000 1.311 987 N CA 0.201 53.275 53.050 0.040 0.000 0.897 987 N CB 0.380 38.834 38.487 -0.054 0.000 1.137 987 N HN 0.695 nan 8.380 nan 0.000 0.449 988 E N -0.860 119.213 120.200 -0.211 0.000 2.388 988 E HA 0.347 4.695 4.350 -0.003 0.000 0.280 988 E C -1.593 174.767 176.600 -0.400 0.000 1.019 988 E CA -0.500 55.858 56.400 -0.070 0.000 0.806 988 E CB 1.499 31.286 29.700 0.145 0.000 1.246 988 E HN 0.390 nan 8.360 nan 0.000 0.443 989 Y N 0.763 121.107 120.300 0.073 0.000 2.457 989 Y HA 0.579 5.127 4.550 -0.003 0.000 0.343 989 Y C -0.799 175.042 175.900 -0.099 0.000 0.994 989 Y CA -0.879 57.204 58.100 -0.029 0.000 1.031 989 Y CB 1.319 39.787 38.460 0.012 0.000 1.246 989 Y HN 0.271 nan 8.280 nan 0.000 0.449 990 I N 3.622 124.121 120.570 -0.117 0.000 2.534 990 I HA 0.574 4.743 4.170 -0.003 0.000 0.288 990 I C -0.667 175.251 176.117 -0.332 0.000 1.077 990 I CA -0.918 60.146 61.300 -0.394 0.000 1.051 990 I CB 2.009 39.522 38.000 -0.811 0.000 1.234 990 I HN 0.390 nan 8.210 nan 0.000 0.425 991 V N 2.398 122.112 119.914 -0.332 0.000 2.881 991 V HA 0.543 4.661 4.120 -0.003 0.000 0.316 991 V C -0.617 175.247 176.094 -0.383 0.000 1.070 991 V CA -0.382 61.791 62.300 -0.212 0.000 0.976 991 V CB 1.704 33.437 31.823 -0.149 0.000 1.038 991 V HN 0.641 nan 8.190 nan 0.000 0.446 992 Y N 0.037 120.300 120.300 -0.062 0.000 2.584 992 Y HA 0.509 5.058 4.550 -0.003 0.000 0.254 992 Y C 0.303 176.174 175.900 -0.048 0.000 1.177 992 Y CA -0.653 57.423 58.100 -0.040 0.000 1.216 992 Y CB 0.448 38.895 38.460 -0.022 0.000 1.172 992 Y HN 0.854 nan 8.280 nan 0.000 0.529 993 D N 0.410 120.820 120.400 0.018 0.000 2.649 993 D HA 0.196 4.835 4.640 -0.003 0.000 0.249 993 D C 1.186 177.452 176.300 -0.057 0.000 1.112 993 D CA -0.510 53.481 54.000 -0.015 0.000 0.850 993 D CB 1.230 41.993 40.800 -0.061 0.000 1.399 993 D HN 0.035 nan 8.370 nan 0.000 0.503 994 I N 1.669 122.232 120.570 -0.012 0.000 2.756 994 I HA 0.040 4.208 4.170 -0.003 0.000 0.262 994 I C 1.259 177.381 176.117 0.008 0.000 1.225 994 I CA 1.131 62.424 61.300 -0.011 0.000 1.472 994 I CB -1.705 36.296 38.000 0.001 0.000 1.094 994 I HN 0.343 nan 8.210 nan 0.000 0.454 995 A N 0.617 123.471 122.820 0.057 0.000 2.238 995 A HA 0.019 4.338 4.320 -0.003 0.000 0.208 995 A C 1.950 179.637 177.584 0.172 0.000 1.177 995 A CA 0.240 52.396 52.037 0.198 0.000 0.804 995 A CB -0.610 18.652 19.000 0.436 0.000 0.823 995 A HN 0.642 nan 8.150 nan 0.000 0.482 996 Q N -0.961 118.737 119.800 -0.169 0.000 2.403 996 Q HA 0.202 4.541 4.340 -0.003 0.000 0.203 996 Q C -0.015 175.958 176.000 -0.045 0.000 0.932 996 Q CA 0.091 55.755 55.803 -0.231 0.000 0.945 996 Q CB 0.467 28.936 28.738 -0.448 0.000 1.045 996 Q HN 0.381 nan 8.270 nan 0.000 0.511 997 V N 1.045 120.909 119.914 -0.083 0.000 2.628 997 V HA 0.435 4.553 4.120 -0.003 0.000 0.306 997 V C -1.222 174.691 176.094 -0.302 0.000 1.045 997 V CA -0.684 61.493 62.300 -0.204 0.000 0.905 997 V CB 1.959 33.737 31.823 -0.074 0.000 0.997 997 V HN 0.189 nan 8.190 nan 0.000 0.436 998 N N 6.153 124.588 118.700 -0.441 0.000 2.607 998 N HA 0.316 5.054 4.740 -0.003 0.000 0.271 998 N C -1.035 174.324 175.510 -0.251 0.000 1.142 998 N CA -0.463 52.332 53.050 -0.425 0.000 0.810 998 N CB 1.215 39.214 38.487 -0.813 0.000 1.306 998 N HN 0.669 nan 8.380 nan 0.000 0.536 999 L N 3.373 124.515 121.223 -0.134 0.000 2.490 999 L HA 0.051 4.390 4.340 -0.003 0.000 0.274 999 L C 1.431 178.231 176.870 -0.117 0.000 1.201 999 L CA 0.156 54.956 54.840 -0.066 0.000 0.869 999 L CB 0.433 42.484 42.059 -0.013 0.000 1.123 999 L HN 0.419 nan 8.230 nan 0.000 0.484 1000 K N 2.442 122.762 120.400 -0.134 0.000 2.431 1000 K HA 0.215 4.533 4.320 -0.003 0.000 0.213 1000 K C -0.281 176.036 176.600 -0.471 0.000 1.258 1000 K CA 0.558 56.628 56.287 -0.362 0.000 0.845 1000 K CB 0.190 32.424 32.500 -0.444 0.000 1.498 1000 K HN 0.277 nan 8.250 nan 0.000 0.451 1001 Y N 1.681 122.012 120.300 0.051 0.000 2.377 1001 Y HA 0.449 4.997 4.550 -0.003 0.000 0.339 1001 Y C -0.007 175.981 175.900 0.146 0.000 1.011 1001 Y CA -1.017 57.138 58.100 0.092 0.000 1.093 1001 Y CB 1.673 40.166 38.460 0.055 0.000 1.201 1001 Y HN -0.082 nan 8.280 nan 0.000 0.455 1002 L N 5.474 126.901 121.223 0.340 0.000 2.319 1002 L HA 0.525 4.864 4.340 -0.003 0.000 0.281 1002 L C -1.496 175.556 176.870 0.303 0.000 1.005 1002 L CA -0.649 54.390 54.840 0.331 0.000 0.828 1002 L CB 1.003 43.259 42.059 0.327 0.000 1.227 1002 L HN 0.656 nan 8.230 nan 0.000 0.415 1003 L N 5.164 126.527 121.223 0.233 0.000 2.431 1003 L HA 0.514 4.852 4.340 -0.003 0.000 0.260 1003 L C 0.286 177.189 176.870 0.055 0.000 1.098 1003 L CA -0.110 54.798 54.840 0.113 0.000 0.800 1003 L CB 0.646 42.777 42.059 0.121 0.000 1.210 1003 L HN 0.469 nan 8.230 nan 0.000 0.465 1004 K N 2.392 122.774 120.400 -0.030 0.000 2.723 1004 K HA 0.386 4.705 4.320 -0.003 0.000 0.229 1004 K C -1.979 174.581 176.600 -0.067 0.000 1.022 1004 K CA -0.463 55.811 56.287 -0.021 0.000 1.045 1004 K CB 0.650 33.172 32.500 0.036 0.000 1.227 1004 K HN 0.393 nan 8.250 nan 0.000 0.516 1005 L N 1.054 122.225 121.223 -0.087 0.000 2.319 1005 L HA 0.716 5.055 4.340 -0.003 0.000 0.267 1005 L C -0.585 176.211 176.870 -0.123 0.000 1.011 1005 L CA -0.957 53.788 54.840 -0.159 0.000 0.818 1005 L CB 0.740 42.623 42.059 -0.293 0.000 1.316 1005 L HN 0.300 nan 8.230 nan 0.000 0.432 1006 K N 0.380 120.696 120.400 -0.140 0.000 2.394 1006 K HA 0.649 4.968 4.320 -0.003 0.000 0.260 1006 K C -1.229 175.314 176.600 -0.095 0.000 0.967 1006 K CA -0.271 56.011 56.287 -0.009 0.000 0.855 1006 K CB 0.715 33.231 32.500 0.027 0.000 1.101 1006 K HN 0.332 nan 8.250 nan 0.000 0.433 1007 F N 1.623 121.443 119.950 -0.217 0.000 2.506 1007 F HA 0.203 4.729 4.527 -0.002 0.000 0.351 1007 F C 0.573 176.204 175.800 -0.282 0.000 1.136 1007 F CA -0.281 57.449 58.000 -0.449 0.000 1.298 1007 F CB 0.519 39.006 39.000 -0.855 0.000 1.145 1007 F HN 0.543 nan 8.300 nan 0.000 0.593 1008 N N 3.228 121.844 118.700 -0.139 0.000 2.682 1008 N HA 0.210 4.948 4.740 -0.003 0.000 0.252 1008 N C -1.051 174.471 175.510 0.020 0.000 1.081 1008 N CA -0.312 52.748 53.050 0.017 0.000 0.844 1008 N CB 0.693 39.185 38.487 0.007 0.000 1.167 1008 N HN 0.269 nan 8.380 nan 0.000 0.523 1009 F N 1.262 121.313 119.950 0.168 0.000 2.440 1009 F HA 0.185 4.711 4.527 -0.001 0.000 0.323 1009 F C 1.661 177.519 175.800 0.096 0.000 1.192 1009 F CA -0.066 58.030 58.000 0.160 0.000 1.252 1009 F CB 0.789 39.858 39.000 0.115 0.000 1.214 1009 F HN 0.052 nan 8.300 nan 0.000 0.578 1010 K N 0.570 121.143 120.400 0.289 0.000 3.239 1010 K HA 0.190 4.509 4.320 -0.003 0.000 0.204 1010 K C -0.159 176.520 176.600 0.133 0.000 1.126 1010 K CA -0.203 56.176 56.287 0.153 0.000 0.948 1010 K CB 0.531 33.082 32.500 0.086 0.000 0.818 1010 K HN 0.645 nan 8.250 nan 0.000 0.480 1011 T N 0.000 114.643 114.554 0.148 0.000 3.816 1011 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 1011 T CA 0.000 62.143 62.100 0.072 0.000 1.349 1011 T CB 0.000 68.883 68.868 0.025 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658