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 1pax_1_A DATA FIRST_RESID 662 DATA SEQUENCE KSKLAKPIQD LIKMIFDVES MKKAMVEFEI DLQKMPLGKL SKRQIQSAYS DATA SEQUENCE ILNEVQQAVS DGGSESQILD LSNRFYTLIP HDFGMKKPPL LSNLEYIQAK DATA SEQUENCE VQMLDNLLDI EVAYSLLRGG NEDGDKDPID INYEKLRTDI KVVDKDSEEA DATA SEQUENCE KIIKQYVKNT HAATHNAYDL KVVEIFRIER EGESQRYKPF KQLHNRQLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QADPIGLILL GEVALGNMYE LKNASHITKL PKGKHSVKGL GKTAPDPTAT DATA SEQUENCE TTLDGVEVPL GNGISTGIND TCLLYNEYIV YDVAQVNLKY LLKLKFNYKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 662 K HA 0.000 nan 4.320 nan 0.000 0.191 662 K C 0.000 176.591 176.600 -0.015 0.000 0.988 662 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 662 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 663 S N 0.610 116.299 115.700 -0.019 0.000 2.549 663 S HA 0.150 4.618 4.470 -0.003 0.000 0.279 663 S C 0.562 175.141 174.600 -0.035 0.000 1.321 663 S CA 0.302 58.483 58.200 -0.030 0.000 1.054 663 S CB 0.394 63.573 63.200 -0.035 0.000 0.899 663 S HN 0.432 nan 8.310 nan 0.000 0.497 664 K N 2.946 123.319 120.400 -0.046 0.000 2.379 664 K HA 0.189 4.507 4.320 -0.003 0.000 0.194 664 K C -0.026 176.534 176.600 -0.068 0.000 1.031 664 K CA -0.094 56.166 56.287 -0.044 0.000 1.037 664 K CB 0.036 32.516 32.500 -0.033 0.000 0.824 664 K HN 0.377 nan 8.250 nan 0.000 0.516 665 L N 1.495 122.651 121.223 -0.112 0.000 2.467 665 L HA 0.108 4.446 4.340 -0.003 0.000 0.270 665 L C 0.688 177.514 176.870 -0.074 0.000 1.205 665 L CA -0.158 54.591 54.840 -0.151 0.000 0.828 665 L CB -0.089 41.818 42.059 -0.254 0.000 1.101 665 L HN 0.105 nan 8.230 nan 0.000 0.479 666 A N 2.932 125.724 122.820 -0.047 0.000 2.448 666 A HA 0.080 4.399 4.320 -0.003 0.000 0.239 666 A C 1.458 179.051 177.584 0.015 0.000 1.080 666 A CA 0.014 52.053 52.037 0.003 0.000 0.779 666 A CB -0.075 18.948 19.000 0.039 0.000 1.026 666 A HN 0.863 nan 8.150 nan 0.000 0.499 667 K N 0.805 121.222 120.400 0.029 0.000 2.032 667 K HA -0.123 4.195 4.320 -0.003 0.000 0.209 667 K C -0.918 175.725 176.600 0.071 0.000 1.048 667 K CA 2.092 58.401 56.287 0.037 0.000 0.927 667 K CB -0.957 31.563 32.500 0.032 0.000 0.712 667 K HN 0.545 nan 8.250 nan 0.000 0.441 668 P HA -0.162 nan 4.420 nan 0.000 0.216 668 P C 1.041 178.486 177.300 0.242 0.000 1.150 668 P CA 1.328 64.567 63.100 0.232 0.000 0.843 668 P CB 0.019 31.894 31.700 0.292 0.000 0.787 669 I N -1.205 119.466 120.570 0.168 0.000 2.439 669 I HA -0.224 3.944 4.170 -0.003 0.000 0.251 669 I C 2.456 178.551 176.117 -0.037 0.000 1.139 669 I CA 1.286 62.579 61.300 -0.012 0.000 1.438 669 I CB -0.610 37.362 38.000 -0.047 0.000 1.085 669 I HN 0.008 nan 8.210 nan 0.000 0.427 670 Q N 0.685 120.480 119.800 -0.008 0.000 2.016 670 Q HA -0.211 4.127 4.340 -0.003 0.000 0.200 670 Q C 1.755 177.770 176.000 0.025 0.000 0.978 670 Q CA 1.573 57.376 55.803 0.000 0.000 0.833 670 Q CB -0.104 28.634 28.738 0.001 0.000 0.895 670 Q HN 0.432 nan 8.270 nan 0.000 0.427 671 D N 0.579 121.001 120.400 0.037 0.000 2.218 671 D HA -0.140 4.499 4.640 -0.003 0.000 0.204 671 D C 1.763 178.081 176.300 0.030 0.000 0.976 671 D CA 0.640 54.666 54.000 0.044 0.000 0.853 671 D CB -0.057 40.781 40.800 0.063 0.000 0.939 671 D HN 0.109 nan 8.370 nan 0.000 0.481 672 L N 0.319 121.538 121.223 -0.007 0.000 2.072 672 L HA -0.073 4.265 4.340 -0.003 0.000 0.205 672 L C 1.904 178.759 176.870 -0.024 0.000 1.079 672 L CA 1.189 55.979 54.840 -0.084 0.000 0.752 672 L CB -0.273 41.591 42.059 -0.325 0.000 0.906 672 L HN -0.097 nan 8.230 nan 0.000 0.436 673 I N 0.007 120.602 120.570 0.042 0.000 2.179 673 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 673 I C 2.446 178.700 176.117 0.230 0.000 1.088 673 I CA 1.405 62.812 61.300 0.179 0.000 1.357 673 I CB -1.199 36.925 38.000 0.206 0.000 1.051 673 I HN 0.360 nan 8.210 nan 0.000 0.409 674 K N 0.196 120.678 120.400 0.136 0.000 2.063 674 K HA -0.201 4.118 4.320 -0.003 0.000 0.208 674 K C 2.149 178.820 176.600 0.118 0.000 1.048 674 K CA 1.495 57.857 56.287 0.124 0.000 0.928 674 K CB -0.207 32.335 32.500 0.071 0.000 0.713 674 K HN 0.288 nan 8.250 nan 0.000 0.442 675 M N 1.481 121.123 119.600 0.071 0.000 2.132 675 M HA -0.104 4.375 4.480 -0.003 0.000 0.263 675 M C 2.081 178.399 176.300 0.030 0.000 1.065 675 M CA 1.559 56.883 55.300 0.040 0.000 1.122 675 M CB -0.083 32.520 32.600 0.006 0.000 1.365 675 M HN 0.210 nan 8.290 nan 0.000 0.411 676 I N -2.704 117.868 120.570 0.002 0.000 2.928 676 I HA -0.085 4.084 4.170 -0.003 0.000 0.266 676 I C 0.609 176.619 176.117 -0.178 0.000 1.234 676 I CA 1.025 62.271 61.300 -0.092 0.000 1.483 676 I CB -0.465 37.441 38.000 -0.158 0.000 1.097 676 I HN 0.124 nan 8.210 nan 0.000 0.455 677 F N 1.682 121.663 119.950 0.052 0.000 2.641 677 F HA 0.282 4.807 4.527 -0.003 0.000 0.302 677 F C 0.476 176.308 175.800 0.052 0.000 1.098 677 F CA -0.780 57.251 58.000 0.053 0.000 1.318 677 F CB -0.226 38.796 39.000 0.036 0.000 1.035 677 F HN 0.059 nan 8.300 nan 0.000 0.551 678 D N 0.197 120.706 120.400 0.182 0.000 2.363 678 D HA 0.040 4.678 4.640 -0.003 0.000 0.263 678 D C 1.258 177.633 176.300 0.124 0.000 1.258 678 D CA 0.233 54.310 54.000 0.128 0.000 0.907 678 D CB 1.110 41.956 40.800 0.077 0.000 1.107 678 D HN -0.034 nan 8.370 nan 0.000 0.495 679 V N 3.969 123.965 119.914 0.136 0.000 2.490 679 V HA -0.185 3.933 4.120 -0.003 0.000 0.250 679 V C 2.199 178.343 176.094 0.083 0.000 1.061 679 V CA 1.689 64.078 62.300 0.148 0.000 1.064 679 V CB -0.602 31.326 31.823 0.175 0.000 0.670 679 V HN 0.721 nan 8.190 nan 0.000 0.461 680 E N 0.203 120.436 120.200 0.055 0.000 2.110 680 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 680 E C 2.319 178.920 176.600 0.003 0.000 0.988 680 E CA 1.462 57.875 56.400 0.021 0.000 0.804 680 E CB -0.019 29.690 29.700 0.014 0.000 0.745 680 E HN 0.604 nan 8.360 nan 0.000 0.458 681 S N 0.343 116.051 115.700 0.012 0.000 2.383 681 S HA -0.117 4.352 4.470 -0.003 0.000 0.227 681 S C 1.905 176.498 174.600 -0.012 0.000 1.026 681 S CA 1.120 59.316 58.200 -0.006 0.000 0.981 681 S CB -0.118 63.086 63.200 0.007 0.000 0.818 681 S HN 0.314 nan 8.310 nan 0.000 0.472 682 M N 1.227 120.836 119.600 0.016 0.000 2.117 682 M HA -0.140 4.339 4.480 -0.003 0.000 0.262 682 M C 2.056 178.338 176.300 -0.030 0.000 1.065 682 M CA 1.424 56.730 55.300 0.011 0.000 1.114 682 M CB -0.511 32.114 32.600 0.042 0.000 1.361 682 M HN 0.197 nan 8.290 nan 0.000 0.408 683 K N 0.328 120.705 120.400 -0.039 0.000 2.057 683 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 683 K C 2.063 178.612 176.600 -0.085 0.000 1.050 683 K CA 1.062 57.311 56.287 -0.064 0.000 0.935 683 K CB -0.293 32.175 32.500 -0.053 0.000 0.715 683 K HN 0.286 nan 8.250 nan 0.000 0.439 684 K N 1.342 121.691 120.400 -0.085 0.000 2.032 684 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 684 K C 2.209 178.694 176.600 -0.192 0.000 1.048 684 K CA 1.416 57.632 56.287 -0.119 0.000 0.927 684 K CB -0.170 32.270 32.500 -0.101 0.000 0.712 684 K HN 0.124 nan 8.250 nan 0.000 0.441 685 A N 1.391 124.094 122.820 -0.194 0.000 1.892 685 A HA -0.222 4.097 4.320 -0.003 0.000 0.218 685 A C 2.192 179.514 177.584 -0.436 0.000 1.188 685 A CA 2.154 53.985 52.037 -0.343 0.000 0.631 685 A CB -0.574 18.346 19.000 -0.133 0.000 0.822 685 A HN 0.404 nan 8.150 nan 0.000 0.447 686 M N -0.842 118.684 119.600 -0.124 0.000 2.159 686 M HA -0.122 4.356 4.480 -0.003 0.000 0.263 686 M C 2.063 178.308 176.300 -0.090 0.000 1.063 686 M CA 1.281 56.581 55.300 0.002 0.000 1.110 686 M CB -0.414 32.175 32.600 -0.019 0.000 1.374 686 M HN 0.257 nan 8.290 nan 0.000 0.411 687 V N 0.349 120.175 119.914 -0.146 0.000 2.515 687 V HA -0.218 3.900 4.120 -0.003 0.000 0.250 687 V C 1.969 177.963 176.094 -0.166 0.000 1.058 687 V CA 1.729 63.945 62.300 -0.141 0.000 1.064 687 V CB -0.673 31.077 31.823 -0.122 0.000 0.675 687 V HN 0.478 nan 8.190 nan 0.000 0.461 688 E N -0.424 119.612 120.200 -0.274 0.000 2.150 688 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 688 E C 1.745 178.191 176.600 -0.258 0.000 0.985 688 E CA 1.103 57.310 56.400 -0.321 0.000 0.814 688 E CB -0.093 29.313 29.700 -0.489 0.000 0.752 688 E HN 0.605 nan 8.360 nan 0.000 0.466 689 F N 0.776 120.671 119.950 -0.092 0.000 2.811 689 F HA 0.095 4.620 4.527 -0.003 0.000 0.301 689 F C 0.399 176.142 175.800 -0.095 0.000 1.151 689 F CA 0.412 58.367 58.000 -0.075 0.000 1.412 689 F CB -0.162 38.776 39.000 -0.102 0.000 1.113 689 F HN -0.090 nan 8.300 nan 0.000 0.579 690 E N -0.867 119.332 120.200 -0.002 0.000 2.957 690 E HA -0.243 4.105 4.350 -0.003 0.000 0.287 690 E C -0.094 176.295 176.600 -0.352 0.000 0.976 690 E CA 0.012 56.337 56.400 -0.126 0.000 0.907 690 E CB -2.001 27.684 29.700 -0.025 0.000 1.456 690 E HN 0.235 nan 8.360 nan 0.000 0.421 691 I N 1.312 121.691 120.570 -0.317 0.000 2.779 691 I HA 0.015 4.183 4.170 -0.003 0.000 0.285 691 I C 0.869 176.828 176.117 -0.263 0.000 1.134 691 I CA 0.235 61.295 61.300 -0.400 0.000 1.398 691 I CB 0.410 38.255 38.000 -0.259 0.000 1.404 691 I HN -0.044 nan 8.210 nan 0.000 0.587 692 D N 5.561 125.822 120.400 -0.232 0.000 2.393 692 D HA 0.132 4.770 4.640 -0.003 0.000 0.232 692 D C 0.869 177.097 176.300 -0.120 0.000 1.192 692 D CA 0.124 54.034 54.000 -0.151 0.000 0.882 692 D CB 0.633 41.364 40.800 -0.115 0.000 1.038 692 D HN 0.432 nan 8.370 nan 0.000 0.499 693 L N 2.637 123.795 121.223 -0.108 0.000 2.362 693 L HA -0.137 4.202 4.340 -0.003 0.000 0.219 693 L C 2.090 178.916 176.870 -0.074 0.000 1.134 693 L CA 0.604 55.388 54.840 -0.093 0.000 0.807 693 L CB 0.063 42.070 42.059 -0.087 0.000 0.927 693 L HN 0.366 nan 8.230 nan 0.000 0.447 694 Q N -0.215 119.546 119.800 -0.064 0.000 2.137 694 Q HA -0.083 4.255 4.340 -0.003 0.000 0.198 694 Q C 2.013 177.986 176.000 -0.045 0.000 0.960 694 Q CA 1.044 56.819 55.803 -0.048 0.000 0.847 694 Q CB 0.038 28.752 28.738 -0.040 0.000 0.915 694 Q HN 0.327 nan 8.270 nan 0.000 0.448 695 K N -0.727 119.642 120.400 -0.051 0.000 2.323 695 K HA 0.179 4.498 4.320 -0.003 0.000 0.197 695 K C 0.639 177.207 176.600 -0.054 0.000 1.043 695 K CA 0.234 56.495 56.287 -0.044 0.000 0.997 695 K CB 0.586 33.064 32.500 -0.038 0.000 0.807 695 K HN 0.126 nan 8.250 nan 0.000 0.497 696 M N 2.451 122.007 119.600 -0.073 0.000 1.986 696 M HA 0.232 4.710 4.480 -0.003 0.000 0.247 696 M C -2.664 173.576 176.300 -0.100 0.000 0.851 696 M CA -1.942 53.306 55.300 -0.087 0.000 0.785 696 M CB 1.620 34.156 32.600 -0.106 0.000 1.554 696 M HN -0.206 nan 8.290 nan 0.000 0.361 697 P HA 0.149 nan 4.420 nan 0.000 0.274 697 P C 0.990 178.186 177.300 -0.174 0.000 1.246 697 P CA -0.429 62.604 63.100 -0.110 0.000 0.795 697 P CB 1.387 33.044 31.700 -0.073 0.000 1.006 698 L N 0.938 121.995 121.223 -0.276 0.000 2.089 698 L HA -0.189 4.149 4.340 -0.003 0.000 0.213 698 L C 2.554 179.107 176.870 -0.527 0.000 1.079 698 L CA 2.282 56.804 54.840 -0.531 0.000 0.758 698 L CB -1.239 40.258 42.059 -0.935 0.000 0.891 698 L HN 0.592 nan 8.230 nan 0.000 0.433 699 G N -1.158 107.473 108.800 -0.283 0.000 2.679 699 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.212 699 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.212 699 G C 1.612 176.512 174.900 0.000 0.000 1.137 699 G CA 0.204 45.305 45.100 0.002 0.000 0.787 699 G HN 0.295 nan 8.290 nan 0.000 0.534 700 K N -0.246 120.121 120.400 -0.055 0.000 2.314 700 K HA 0.223 4.541 4.320 -0.003 0.000 0.198 700 K C 0.683 177.260 176.600 -0.039 0.000 1.045 700 K CA -0.352 55.913 56.287 -0.037 0.000 0.988 700 K CB -0.098 32.371 32.500 -0.051 0.000 0.783 700 K HN 0.199 nan 8.250 nan 0.000 0.484 701 L N 2.763 123.950 121.223 -0.060 0.000 2.559 701 L HA -0.043 4.296 4.340 -0.003 0.000 0.274 701 L C 0.121 176.983 176.870 -0.013 0.000 1.205 701 L CA -0.022 54.788 54.840 -0.051 0.000 0.907 701 L CB 0.515 42.534 42.059 -0.068 0.000 1.153 701 L HN 0.208 nan 8.230 nan 0.000 0.490 702 S N 1.893 117.585 115.700 -0.014 0.000 2.569 702 S HA 0.389 4.857 4.470 -0.003 0.000 0.280 702 S C 0.382 174.986 174.600 0.007 0.000 1.111 702 S CA -1.062 57.142 58.200 0.006 0.000 0.887 702 S CB 2.175 65.380 63.200 0.008 0.000 1.095 702 S HN 0.578 nan 8.310 nan 0.000 0.476 703 K N 0.867 121.281 120.400 0.023 0.000 2.063 703 K HA -0.119 4.200 4.320 -0.003 0.000 0.208 703 K C 2.116 178.739 176.600 0.038 0.000 1.048 703 K CA 1.699 58.007 56.287 0.035 0.000 0.928 703 K CB -0.215 32.309 32.500 0.040 0.000 0.713 703 K HN 0.591 nan 8.250 nan 0.000 0.442 704 R N 0.669 121.186 120.500 0.029 0.000 2.083 704 R HA -0.178 4.160 4.340 -0.003 0.000 0.237 704 R C 2.416 178.730 176.300 0.023 0.000 1.137 704 R CA 1.660 57.778 56.100 0.029 0.000 0.951 704 R CB -0.387 29.925 30.300 0.021 0.000 0.851 704 R HN 0.320 nan 8.270 nan 0.000 0.434 705 Q N 0.864 120.665 119.800 0.002 0.000 2.096 705 Q HA -0.187 4.151 4.340 -0.003 0.000 0.204 705 Q C 1.978 177.957 176.000 -0.035 0.000 0.982 705 Q CA 1.702 57.492 55.803 -0.022 0.000 0.850 705 Q CB -0.052 28.662 28.738 -0.041 0.000 0.901 705 Q HN 0.426 nan 8.270 nan 0.000 0.422 706 I N 0.498 121.051 120.570 -0.028 0.000 2.353 706 I HA -0.268 3.901 4.170 -0.003 0.000 0.248 706 I C 2.513 178.654 176.117 0.040 0.000 1.119 706 I CA 0.985 62.248 61.300 -0.062 0.000 1.417 706 I CB -0.192 37.777 38.000 -0.051 0.000 1.078 706 I HN 0.278 nan 8.210 nan 0.000 0.421 707 Q N 0.354 120.234 119.800 0.133 0.000 2.020 707 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 707 Q C 2.444 178.548 176.000 0.173 0.000 0.982 707 Q CA 2.086 58.018 55.803 0.214 0.000 0.838 707 Q CB -0.169 28.643 28.738 0.123 0.000 0.899 707 Q HN 0.439 nan 8.270 nan 0.000 0.423 708 S N 0.950 116.705 115.700 0.092 0.000 2.383 708 S HA -0.191 4.277 4.470 -0.003 0.000 0.229 708 S C 2.069 176.723 174.600 0.090 0.000 1.030 708 S CA 1.046 59.291 58.200 0.074 0.000 1.002 708 S CB -0.333 62.890 63.200 0.037 0.000 0.829 708 S HN 0.493 nan 8.310 nan 0.000 0.467 709 A N 0.631 123.486 122.820 0.059 0.000 1.902 709 A HA -0.074 4.245 4.320 -0.003 0.000 0.217 709 A C 1.907 179.584 177.584 0.156 0.000 1.181 709 A CA 1.275 53.374 52.037 0.103 0.000 0.623 709 A CB -0.915 18.067 19.000 -0.030 0.000 0.818 709 A HN 0.480 nan 8.150 nan 0.000 0.443 710 Y N 0.804 121.157 120.300 0.088 0.000 2.128 710 Y HA -0.191 4.357 4.550 -0.003 0.000 0.284 710 Y C 3.086 179.002 175.900 0.026 0.000 1.154 710 Y CA 1.518 59.647 58.100 0.049 0.000 1.149 710 Y CB -0.657 37.828 38.460 0.041 0.000 0.976 710 Y HN 0.290 nan 8.280 nan 0.000 0.505 711 S N 0.012 115.836 115.700 0.206 0.000 2.370 711 S HA -0.192 4.276 4.470 -0.003 0.000 0.226 711 S C 2.112 176.755 174.600 0.072 0.000 1.033 711 S CA 1.555 59.821 58.200 0.110 0.000 1.011 711 S CB -0.559 62.693 63.200 0.087 0.000 0.852 711 S HN 0.370 nan 8.310 nan 0.000 0.457 712 I N 1.173 121.793 120.570 0.084 0.000 2.252 712 I HA -0.159 4.010 4.170 -0.003 0.000 0.245 712 I C 2.010 178.111 176.117 -0.026 0.000 1.102 712 I CA 1.033 62.364 61.300 0.053 0.000 1.385 712 I CB -0.317 37.759 38.000 0.127 0.000 1.064 712 I HN 0.238 nan 8.210 nan 0.000 0.414 713 L N 0.396 121.588 121.223 -0.051 0.000 2.141 713 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 713 L C 2.318 179.139 176.870 -0.082 0.000 1.094 713 L CA 1.199 55.943 54.840 -0.161 0.000 0.763 713 L CB -0.650 41.303 42.059 -0.175 0.000 0.908 713 L HN 0.341 nan 8.230 nan 0.000 0.437 714 N N 0.368 119.062 118.700 -0.010 0.000 2.106 714 N HA -0.197 4.541 4.740 -0.003 0.000 0.188 714 N C 1.750 177.247 175.510 -0.021 0.000 1.029 714 N CA 1.436 54.482 53.050 -0.006 0.000 0.848 714 N CB 0.078 38.580 38.487 0.025 0.000 1.007 714 N HN 0.248 nan 8.380 nan 0.000 0.423 715 E N -0.477 119.714 120.200 -0.015 0.000 2.077 715 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 715 E C 1.833 178.413 176.600 -0.034 0.000 0.989 715 E CA 0.935 57.325 56.400 -0.017 0.000 0.800 715 E CB -0.165 29.532 29.700 -0.006 0.000 0.746 715 E HN 0.152 nan 8.360 nan 0.000 0.452 716 V N 1.482 121.362 119.914 -0.057 0.000 2.515 716 V HA -0.232 3.887 4.120 -0.003 0.000 0.250 716 V C 2.419 178.471 176.094 -0.069 0.000 1.058 716 V CA 1.738 63.995 62.300 -0.071 0.000 1.064 716 V CB -0.097 31.657 31.823 -0.113 0.000 0.675 716 V HN 0.309 nan 8.190 nan 0.000 0.461 717 Q N -0.718 119.035 119.800 -0.078 0.000 2.084 717 Q HA -0.251 4.088 4.340 -0.003 0.000 0.202 717 Q C 2.220 178.189 176.000 -0.051 0.000 0.978 717 Q CA 1.877 57.636 55.803 -0.074 0.000 0.844 717 Q CB -0.333 28.355 28.738 -0.083 0.000 0.898 717 Q HN 0.594 nan 8.270 nan 0.000 0.426 718 Q N -0.182 119.594 119.800 -0.040 0.000 2.079 718 Q HA -0.036 4.303 4.340 -0.003 0.000 0.200 718 Q C 1.916 177.903 176.000 -0.022 0.000 0.974 718 Q CA 1.566 57.353 55.803 -0.027 0.000 0.840 718 Q CB -0.321 28.406 28.738 -0.019 0.000 0.898 718 Q HN 0.481 nan 8.270 nan 0.000 0.430 719 A N -0.281 122.525 122.820 -0.024 0.000 1.969 719 A HA -0.088 4.231 4.320 -0.003 0.000 0.218 719 A C 2.355 179.927 177.584 -0.019 0.000 1.169 719 A CA 1.287 53.312 52.037 -0.019 0.000 0.635 719 A CB -0.410 18.578 19.000 -0.019 0.000 0.810 719 A HN 0.213 nan 8.150 nan 0.000 0.445 720 V N -0.246 119.652 119.914 -0.025 0.000 2.323 720 V HA -0.182 3.936 4.120 -0.003 0.000 0.244 720 V C 2.782 178.866 176.094 -0.018 0.000 1.041 720 V CA 2.227 64.514 62.300 -0.023 0.000 1.025 720 V CB -0.783 31.023 31.823 -0.028 0.000 0.656 720 V HN 0.553 nan 8.190 nan 0.000 0.451 721 S N 0.341 116.028 115.700 -0.020 0.000 2.359 721 S HA -0.236 4.233 4.470 -0.003 0.000 0.224 721 S C 1.474 176.069 174.600 -0.008 0.000 1.035 721 S CA 1.960 60.151 58.200 -0.014 0.000 1.018 721 S CB -0.410 62.779 63.200 -0.018 0.000 0.876 721 S HN 0.660 nan 8.310 nan 0.000 0.448 722 D N 0.281 120.676 120.400 -0.009 0.000 2.328 722 D HA 0.340 4.978 4.640 -0.003 0.000 0.226 722 D C 0.895 177.192 176.300 -0.005 0.000 1.066 722 D CA 0.456 54.453 54.000 -0.005 0.000 0.861 722 D CB -0.075 40.723 40.800 -0.005 0.000 0.912 722 D HN 0.412 nan 8.370 nan 0.000 0.521 723 G N 0.550 109.346 108.800 -0.007 0.000 2.333 723 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.296 723 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.296 723 G C 0.636 175.533 174.900 -0.006 0.000 1.059 723 G CA -0.186 44.910 45.100 -0.006 0.000 1.050 723 G HN 0.499 nan 8.290 nan 0.000 0.508 724 G N -0.300 108.496 108.800 -0.007 0.000 2.599 724 G HA2 0.553 4.511 3.960 -0.003 0.000 0.264 724 G HA3 0.553 4.511 3.960 -0.003 0.000 0.264 724 G C 0.676 175.573 174.900 -0.006 0.000 1.200 724 G CA 0.430 45.526 45.100 -0.006 0.000 0.896 724 G HN 0.887 nan 8.290 nan 0.000 0.536 725 S N -0.486 115.211 115.700 -0.004 0.000 2.563 725 S HA 0.013 4.481 4.470 -0.003 0.000 0.284 725 S C 1.378 175.976 174.600 -0.004 0.000 1.331 725 S CA -0.034 58.164 58.200 -0.003 0.000 1.047 725 S CB 0.980 64.180 63.200 -0.001 0.000 0.859 725 S HN 0.682 nan 8.310 nan 0.000 0.514 726 E N 1.662 121.859 120.200 -0.004 0.000 2.204 726 E HA -0.129 4.219 4.350 -0.003 0.000 0.195 726 E C 2.203 178.802 176.600 -0.000 0.000 0.990 726 E CA 1.300 57.698 56.400 -0.004 0.000 0.821 726 E CB -0.086 29.610 29.700 -0.005 0.000 0.750 726 E HN 0.709 nan 8.360 nan 0.000 0.477 727 S N 0.222 115.923 115.700 0.001 0.000 2.382 727 S HA -0.275 4.194 4.470 -0.003 0.000 0.228 727 S C 2.116 176.720 174.600 0.006 0.000 1.027 727 S CA 1.304 59.507 58.200 0.005 0.000 0.991 727 S CB -0.186 63.017 63.200 0.005 0.000 0.823 727 S HN 0.171 nan 8.310 nan 0.000 0.469 728 Q N 1.490 121.292 119.800 0.003 0.000 2.050 728 Q HA 0.053 4.392 4.340 -0.003 0.000 0.202 728 Q C 1.936 177.936 176.000 0.001 0.000 0.980 728 Q CA 1.965 57.769 55.803 0.003 0.000 0.840 728 Q CB -0.701 28.037 28.738 -0.001 0.000 0.898 728 Q HN 0.717 nan 8.270 nan 0.000 0.424 729 I N 0.028 120.596 120.570 -0.003 0.000 2.286 729 I HA -0.223 3.945 4.170 -0.003 0.000 0.248 729 I C 2.029 178.149 176.117 0.004 0.000 1.115 729 I CA 0.609 61.904 61.300 -0.008 0.000 1.392 729 I CB -0.295 37.698 38.000 -0.011 0.000 1.065 729 I HN 0.290 nan 8.210 nan 0.000 0.418 730 L N 0.929 122.160 121.223 0.013 0.000 2.056 730 L HA -0.215 4.123 4.340 -0.003 0.000 0.207 730 L C 2.009 178.902 176.870 0.039 0.000 1.078 730 L CA 2.065 56.922 54.840 0.028 0.000 0.749 730 L CB -0.711 41.362 42.059 0.022 0.000 0.901 730 L HN 0.221 nan 8.230 nan 0.000 0.433 731 D N -0.901 119.516 120.400 0.028 0.000 2.117 731 D HA -0.205 4.434 4.640 -0.003 0.000 0.197 731 D C 2.166 178.488 176.300 0.037 0.000 0.987 731 D CA 1.526 55.546 54.000 0.033 0.000 0.829 731 D CB -0.115 40.700 40.800 0.024 0.000 0.961 731 D HN 0.423 nan 8.370 nan 0.000 0.460 732 L N -0.090 121.146 121.223 0.022 0.000 2.093 732 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 732 L C 2.580 179.459 176.870 0.016 0.000 1.085 732 L CA 1.006 55.854 54.840 0.014 0.000 0.755 732 L CB -0.344 41.706 42.059 -0.016 0.000 0.904 732 L HN 0.021 nan 8.230 nan 0.000 0.435 733 S N -0.073 115.633 115.700 0.011 0.000 2.368 733 S HA -0.141 4.328 4.470 -0.003 0.000 0.225 733 S C 1.725 176.396 174.600 0.119 0.000 1.030 733 S CA 1.257 59.459 58.200 0.004 0.000 0.999 733 S CB -0.357 62.896 63.200 0.089 0.000 0.844 733 S HN 0.436 nan 8.310 nan 0.000 0.459 734 N N 1.399 120.191 118.700 0.153 0.000 2.120 734 N HA -0.015 4.724 4.740 -0.003 0.000 0.188 734 N C 1.743 177.342 175.510 0.147 0.000 1.024 734 N CA 0.923 54.083 53.050 0.182 0.000 0.852 734 N CB -0.264 38.294 38.487 0.117 0.000 1.003 734 N HN 0.398 nan 8.380 nan 0.000 0.424 735 R N -0.468 120.092 120.500 0.101 0.000 2.092 735 R HA -0.056 4.282 4.340 -0.003 0.000 0.231 735 R C 2.000 178.347 176.300 0.078 0.000 1.119 735 R CA 0.731 56.878 56.100 0.079 0.000 0.970 735 R CB -0.490 29.847 30.300 0.063 0.000 0.864 735 R HN 0.217 nan 8.270 nan 0.000 0.440 736 F N 0.590 120.485 119.950 -0.091 0.000 2.102 736 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 736 F C 1.666 177.401 175.800 -0.109 0.000 1.105 736 F CA 1.424 59.322 58.000 -0.171 0.000 1.239 736 F CB -0.280 38.515 39.000 -0.342 0.000 0.991 736 F HN -0.084 nan 8.300 nan 0.000 0.474 737 Y N 0.004 120.352 120.300 0.080 0.000 2.497 737 Y HA -0.098 4.450 4.550 -0.004 0.000 0.292 737 Y C 2.567 178.464 175.900 -0.004 0.000 1.137 737 Y CA 1.388 59.502 58.100 0.023 0.000 1.285 737 Y CB -1.339 37.199 38.460 0.130 0.000 0.991 737 Y HN 0.043 nan 8.280 nan 0.000 0.556 738 T N -0.550 114.077 114.554 0.121 0.000 3.009 738 T HA -0.043 4.305 4.350 -0.003 0.000 0.258 738 T C 1.878 176.572 174.700 -0.010 0.000 1.063 738 T CA 0.505 62.642 62.100 0.062 0.000 1.139 738 T CB -0.261 68.643 68.868 0.060 0.000 0.890 738 T HN 0.140 nan 8.240 nan 0.000 0.471 739 L N 0.859 122.037 121.223 -0.075 0.000 2.095 739 L HA 0.262 4.600 4.340 -0.003 0.000 0.204 739 L C 0.293 177.059 176.870 -0.174 0.000 1.080 739 L CA 1.531 56.296 54.840 -0.125 0.000 0.759 739 L CB 0.062 42.025 42.059 -0.160 0.000 0.914 739 L HN 0.133 nan 8.230 nan 0.000 0.439 740 I N 1.082 121.492 120.570 -0.266 0.000 2.502 740 I HA 0.303 4.471 4.170 -0.003 0.000 0.276 740 I C -2.354 173.776 176.117 0.021 0.000 1.057 740 I CA -1.889 59.280 61.300 -0.218 0.000 1.163 740 I CB 0.568 38.323 38.000 -0.408 0.000 1.288 740 I HN -0.014 nan 8.210 nan 0.000 0.479 741 P HA 0.088 nan 4.420 nan 0.000 0.263 741 P C -0.687 176.627 177.300 0.023 0.000 1.195 741 P CA 0.623 63.760 63.100 0.061 0.000 0.762 741 P CB 0.290 31.980 31.700 -0.017 0.000 0.799 742 H N 0.981 119.983 119.070 -0.114 0.000 2.573 742 H HA 0.503 5.058 4.556 -0.002 0.000 0.351 742 H C -0.505 174.554 175.328 -0.448 0.000 1.163 742 H CA -0.290 55.549 56.048 -0.348 0.000 1.205 742 H CB 1.095 30.508 29.762 -0.581 0.000 1.605 742 H HN 0.243 nan 8.280 nan 0.000 0.525 743 D N 1.868 122.003 120.400 -0.443 0.000 2.440 743 D HA 0.126 4.765 4.640 -0.003 0.000 0.252 743 D C -0.793 175.305 176.300 -0.337 0.000 1.180 743 D CA -0.432 53.395 54.000 -0.289 0.000 0.894 743 D CB 0.110 40.811 40.800 -0.165 0.000 1.111 743 D HN 0.338 nan 8.370 nan 0.000 0.544 744 F N 2.220 122.177 119.950 0.013 0.000 2.660 744 F HA 0.363 4.890 4.527 -0.001 0.000 0.302 744 F C 1.932 177.725 175.800 -0.010 0.000 1.103 744 F CA 0.230 58.233 58.000 0.005 0.000 1.340 744 F CB 0.187 39.168 39.000 -0.031 0.000 1.048 744 F HN 0.594 nan 8.300 nan 0.000 0.551 745 G N 1.011 109.873 108.800 0.103 0.000 2.583 745 G HA2 -0.405 3.554 3.960 -0.003 0.000 0.292 745 G HA3 -0.405 3.554 3.960 -0.003 0.000 0.292 745 G C 0.761 175.698 174.900 0.062 0.000 1.203 745 G CA 0.431 45.568 45.100 0.061 0.000 0.987 745 G HN 0.113 nan 8.290 nan 0.000 0.554 746 M N 2.383 122.008 119.600 0.043 0.000 2.563 746 M HA 0.262 4.741 4.480 -0.003 0.000 0.231 746 M C 1.129 177.441 176.300 0.020 0.000 1.136 746 M CA 0.910 56.226 55.300 0.026 0.000 1.026 746 M CB -0.345 32.262 32.600 0.012 0.000 1.597 746 M HN 0.555 nan 8.290 nan 0.000 0.495 747 K N -0.796 119.626 120.400 0.037 0.000 2.123 747 K HA 0.459 4.777 4.320 -0.003 0.000 0.248 747 K C -0.416 176.158 176.600 -0.043 0.000 0.969 747 K CA -0.975 55.308 56.287 -0.007 0.000 0.882 747 K CB 1.159 33.651 32.500 -0.014 0.000 1.080 747 K HN -0.255 nan 8.250 nan 0.000 0.441 748 K N 1.934 122.269 120.400 -0.109 0.000 2.295 748 K HA 0.177 4.495 4.320 -0.003 0.000 0.270 748 K C -2.171 174.209 176.600 -0.366 0.000 1.011 748 K CA -1.780 54.410 56.287 -0.163 0.000 0.953 748 K CB 0.275 32.691 32.500 -0.141 0.000 0.956 748 K HN 0.640 nan 8.250 nan 0.000 0.477 749 P HA 0.151 nan 4.420 nan 0.000 0.276 749 P C -2.360 174.523 177.300 -0.695 0.000 1.253 749 P CA -1.179 61.310 63.100 -1.017 0.000 0.766 749 P CB 0.045 31.346 31.700 -0.664 0.000 0.845 750 P HA 0.177 nan 4.420 nan 0.000 0.271 750 P C 0.028 177.230 177.300 -0.163 0.000 1.216 750 P CA -0.067 62.750 63.100 -0.472 0.000 0.776 750 P CB 0.993 32.265 31.700 -0.713 0.000 0.881 751 L N 2.354 123.526 121.223 -0.085 0.000 2.436 751 L HA 0.199 4.537 4.340 -0.003 0.000 0.265 751 L C 1.240 178.157 176.870 0.077 0.000 1.168 751 L CA -0.730 54.142 54.840 0.054 0.000 0.815 751 L CB 0.127 42.192 42.059 0.010 0.000 1.109 751 L HN 0.256 nan 8.230 nan 0.000 0.462 752 L N 2.449 123.724 121.223 0.087 0.000 2.437 752 L HA 0.063 4.402 4.340 -0.003 0.000 0.243 752 L C 0.739 177.616 176.870 0.011 0.000 1.346 752 L CA 0.082 54.958 54.840 0.060 0.000 1.233 752 L CB -0.486 41.483 42.059 -0.150 0.000 1.436 752 L HN 0.752 nan 8.230 nan 0.000 0.416 753 S N -1.846 113.870 115.700 0.026 0.000 2.701 753 S HA 0.091 4.559 4.470 -0.003 0.000 0.242 753 S C 0.368 174.968 174.600 0.001 0.000 1.025 753 S CA -0.633 57.566 58.200 -0.003 0.000 1.016 753 S CB 0.127 63.318 63.200 -0.014 0.000 0.977 753 S HN 0.546 nan 8.310 nan 0.000 0.546 754 N N 1.584 120.302 118.700 0.029 0.000 2.407 754 N HA 0.339 5.078 4.740 -0.003 0.000 0.277 754 N C 0.576 176.108 175.510 0.036 0.000 0.995 754 N CA -0.458 52.611 53.050 0.031 0.000 0.903 754 N CB 1.480 39.992 38.487 0.041 0.000 1.218 754 N HN 0.168 nan 8.380 nan 0.000 0.487 755 L N 2.471 123.698 121.223 0.006 0.000 2.261 755 L HA -0.124 4.215 4.340 -0.003 0.000 0.216 755 L C 1.864 178.725 176.870 -0.015 0.000 1.114 755 L CA 1.173 56.002 54.840 -0.018 0.000 0.777 755 L CB -0.071 41.974 42.059 -0.024 0.000 0.910 755 L HN 0.625 nan 8.230 nan 0.000 0.440 756 E N -0.919 119.294 120.200 0.023 0.000 2.112 756 E HA -0.204 4.145 4.350 -0.003 0.000 0.190 756 E C 1.968 178.603 176.600 0.059 0.000 0.979 756 E CA 0.825 57.244 56.400 0.032 0.000 0.814 756 E CB -0.076 29.654 29.700 0.051 0.000 0.762 756 E HN 0.401 nan 8.360 nan 0.000 0.460 757 Y N 1.552 121.829 120.300 -0.037 0.000 2.242 757 Y HA -0.120 4.429 4.550 -0.002 0.000 0.291 757 Y C 1.897 177.752 175.900 -0.075 0.000 1.137 757 Y CA 1.001 59.083 58.100 -0.030 0.000 1.181 757 Y CB -0.080 38.366 38.460 -0.024 0.000 0.989 757 Y HN -0.063 nan 8.280 nan 0.000 0.527 758 I N -0.348 120.132 120.570 -0.150 0.000 2.286 758 I HA -0.311 3.858 4.170 -0.003 0.000 0.248 758 I C 2.141 178.099 176.117 -0.266 0.000 1.115 758 I CA 1.311 62.447 61.300 -0.272 0.000 1.392 758 I CB -0.349 37.543 38.000 -0.181 0.000 1.065 758 I HN 0.186 nan 8.210 nan 0.000 0.418 759 Q N 0.712 120.400 119.800 -0.185 0.000 2.084 759 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 759 Q C 2.346 178.235 176.000 -0.186 0.000 0.978 759 Q CA 2.007 57.699 55.803 -0.186 0.000 0.844 759 Q CB -0.476 28.184 28.738 -0.129 0.000 0.898 759 Q HN 0.534 nan 8.270 nan 0.000 0.426 760 A N 0.518 123.242 122.820 -0.160 0.000 1.908 760 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 760 A C 1.842 179.309 177.584 -0.195 0.000 1.181 760 A CA 1.569 53.530 52.037 -0.127 0.000 0.627 760 A CB -0.334 18.621 19.000 -0.074 0.000 0.818 760 A HN 0.094 nan 8.150 nan 0.000 0.445 761 K N -0.248 119.960 120.400 -0.319 0.000 2.148 761 K HA -0.002 4.316 4.320 -0.003 0.000 0.204 761 K C 1.922 178.380 176.600 -0.236 0.000 1.050 761 K CA 1.127 57.237 56.287 -0.296 0.000 0.942 761 K CB -0.975 31.230 32.500 -0.491 0.000 0.724 761 K HN 0.353 nan 8.250 nan 0.000 0.446 762 V N 1.193 120.971 119.914 -0.227 0.000 2.407 762 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 762 V C 2.397 178.427 176.094 -0.107 0.000 1.055 762 V CA 1.624 63.845 62.300 -0.131 0.000 1.049 762 V CB -0.401 31.327 31.823 -0.159 0.000 0.662 762 V HN 0.307 nan 8.190 nan 0.000 0.455 763 Q N -0.878 118.825 119.800 -0.162 0.000 2.119 763 Q HA -0.159 4.180 4.340 -0.003 0.000 0.201 763 Q C 2.240 178.096 176.000 -0.239 0.000 0.972 763 Q CA 1.855 57.584 55.803 -0.123 0.000 0.847 763 Q CB -0.272 28.422 28.738 -0.074 0.000 0.903 763 Q HN 0.669 nan 8.270 nan 0.000 0.433 764 M N -0.186 119.173 119.600 -0.403 0.000 2.108 764 M HA -0.212 4.266 4.480 -0.003 0.000 0.261 764 M C 1.501 177.428 176.300 -0.621 0.000 1.066 764 M CA 1.548 56.322 55.300 -0.877 0.000 1.107 764 M CB -0.039 32.147 32.600 -0.690 0.000 1.356 764 M HN 0.266 nan 8.290 nan 0.000 0.406 765 L N 0.092 121.079 121.223 -0.394 0.000 2.083 765 L HA -0.230 4.108 4.340 -0.003 0.000 0.209 765 L C 2.007 178.769 176.870 -0.180 0.000 1.083 765 L CA 1.079 55.677 54.840 -0.403 0.000 0.752 765 L CB -1.066 40.508 42.059 -0.808 0.000 0.899 765 L HN 0.315 nan 8.230 nan 0.000 0.433 766 D N 0.062 120.454 120.400 -0.013 0.000 2.149 766 D HA -0.171 4.467 4.640 -0.003 0.000 0.198 766 D C 1.947 178.259 176.300 0.019 0.000 0.990 766 D CA 1.072 55.145 54.000 0.122 0.000 0.839 766 D CB -0.264 40.628 40.800 0.154 0.000 0.948 766 D HN 0.366 nan 8.370 nan 0.000 0.460 767 N N 0.391 119.045 118.700 -0.077 0.000 2.171 767 N HA -0.032 4.706 4.740 -0.003 0.000 0.184 767 N C 2.130 177.618 175.510 -0.036 0.000 1.021 767 N CA 0.342 53.373 53.050 -0.032 0.000 0.854 767 N CB -0.040 38.452 38.487 0.009 0.000 0.994 767 N HN 0.222 nan 8.380 nan 0.000 0.426 768 L N 1.219 122.363 121.223 -0.132 0.000 2.191 768 L HA -0.094 4.244 4.340 -0.003 0.000 0.212 768 L C 2.371 179.219 176.870 -0.036 0.000 1.103 768 L CA 0.573 55.359 54.840 -0.089 0.000 0.769 768 L CB -0.351 41.612 42.059 -0.160 0.000 0.908 768 L HN 0.176 nan 8.230 nan 0.000 0.438 769 L N -0.435 120.779 121.223 -0.015 0.000 2.083 769 L HA -0.228 4.111 4.340 -0.003 0.000 0.209 769 L C 2.031 178.916 176.870 0.024 0.000 1.083 769 L CA 1.215 56.073 54.840 0.029 0.000 0.752 769 L CB -0.307 41.801 42.059 0.082 0.000 0.899 769 L HN 0.330 nan 8.230 nan 0.000 0.433 770 D N -0.442 119.966 120.400 0.015 0.000 2.213 770 D HA -0.030 4.608 4.640 -0.003 0.000 0.205 770 D C 2.264 178.576 176.300 0.019 0.000 0.961 770 D CA 0.792 54.794 54.000 0.004 0.000 0.853 770 D CB 0.241 41.031 40.800 -0.018 0.000 0.967 770 D HN 0.298 nan 8.370 nan 0.000 0.496 771 I N 1.104 121.692 120.570 0.031 0.000 2.252 771 I HA -0.180 3.989 4.170 -0.003 0.000 0.245 771 I C 2.449 178.607 176.117 0.067 0.000 1.102 771 I CA 0.845 62.173 61.300 0.047 0.000 1.385 771 I CB -0.091 37.934 38.000 0.043 0.000 1.064 771 I HN -0.065 nan 8.210 nan 0.000 0.414 772 E N 1.215 121.443 120.200 0.047 0.000 2.085 772 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 772 E C 2.298 178.961 176.600 0.105 0.000 0.994 772 E CA 1.448 57.889 56.400 0.069 0.000 0.801 772 E CB -0.033 29.689 29.700 0.037 0.000 0.743 772 E HN 0.292 nan 8.360 nan 0.000 0.453 773 V N 1.366 121.325 119.914 0.075 0.000 2.295 773 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 773 V C 2.628 178.789 176.094 0.111 0.000 1.049 773 V CA 1.821 64.166 62.300 0.075 0.000 1.024 773 V CB -0.957 30.889 31.823 0.039 0.000 0.648 773 V HN 0.367 nan 8.190 nan 0.000 0.447 774 A N -1.004 121.877 122.820 0.102 0.000 1.883 774 A HA -0.295 4.023 4.320 -0.003 0.000 0.217 774 A C 2.172 179.929 177.584 0.289 0.000 1.186 774 A CA 2.260 54.377 52.037 0.133 0.000 0.624 774 A CB -0.857 18.164 19.000 0.036 0.000 0.822 774 A HN 0.597 nan 8.150 nan 0.000 0.444 775 Y N 0.985 121.354 120.300 0.115 0.000 2.224 775 Y HA -0.154 4.395 4.550 -0.002 0.000 0.289 775 Y C 2.891 178.848 175.900 0.095 0.000 1.146 775 Y CA 1.526 59.691 58.100 0.109 0.000 1.182 775 Y CB -0.319 38.179 38.460 0.063 0.000 0.983 775 Y HN 0.313 nan 8.280 nan 0.000 0.524 776 S N 0.147 115.958 115.700 0.185 0.000 2.368 776 S HA -0.191 4.277 4.470 -0.003 0.000 0.225 776 S C 2.064 176.686 174.600 0.037 0.000 1.030 776 S CA 1.584 59.835 58.200 0.086 0.000 0.999 776 S CB -0.533 62.724 63.200 0.095 0.000 0.844 776 S HN 0.424 nan 8.310 nan 0.000 0.459 777 L N 0.578 121.863 121.223 0.103 0.000 2.056 777 L HA -0.079 4.259 4.340 -0.003 0.000 0.207 777 L C 2.348 179.216 176.870 -0.004 0.000 1.078 777 L CA 0.657 55.558 54.840 0.102 0.000 0.749 777 L CB -0.502 41.713 42.059 0.259 0.000 0.901 777 L HN 0.283 nan 8.230 nan 0.000 0.433 778 L N 0.851 122.077 121.223 0.005 0.000 2.079 778 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 778 L C 2.638 179.366 176.870 -0.236 0.000 1.081 778 L CA 1.754 56.482 54.840 -0.187 0.000 0.752 778 L CB -0.562 41.443 42.059 -0.091 0.000 0.896 778 L HN 0.311 nan 8.230 nan 0.000 0.433 779 R N -1.456 118.898 120.500 -0.243 0.000 2.359 779 R HA 0.236 4.574 4.340 -0.003 0.000 0.231 779 R C 1.089 177.314 176.300 -0.125 0.000 0.913 779 R CA 0.463 56.434 56.100 -0.216 0.000 1.075 779 R CB -0.616 29.520 30.300 -0.275 0.000 1.087 779 R HN 0.306 nan 8.270 nan 0.000 0.515 780 G N 0.798 109.537 108.800 -0.101 0.000 2.481 780 G HA2 0.181 4.139 3.960 -0.003 0.000 0.251 780 G HA3 0.181 4.139 3.960 -0.003 0.000 0.251 780 G C -0.050 174.811 174.900 -0.064 0.000 1.492 780 G CA -0.262 44.800 45.100 -0.063 0.000 1.060 780 G HN 0.251 nan 8.290 nan 0.000 0.553 781 G N -0.431 108.340 108.800 -0.049 0.000 2.687 781 G HA2 0.232 4.190 3.960 -0.003 0.000 0.288 781 G HA3 0.232 4.190 3.960 -0.003 0.000 0.288 781 G C 0.168 175.035 174.900 -0.055 0.000 0.713 781 G CA -0.205 44.868 45.100 -0.044 0.000 2.023 781 G HN 0.425 nan 8.290 nan 0.000 0.529 782 N N 0.719 119.381 118.700 -0.063 0.000 2.234 782 N HA 0.044 4.782 4.740 -0.003 0.000 0.227 782 N C 1.915 177.394 175.510 -0.051 0.000 1.151 782 N CA -0.165 52.843 53.050 -0.070 0.000 0.865 782 N CB 0.667 39.099 38.487 -0.093 0.000 1.066 782 N HN 0.592 nan 8.380 nan 0.000 0.515 783 E N 0.414 120.590 120.200 -0.040 0.000 2.152 783 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 783 E C -0.010 176.575 176.600 -0.025 0.000 0.983 783 E CA 0.727 57.109 56.400 -0.030 0.000 0.818 783 E CB -0.344 29.341 29.700 -0.024 0.000 0.758 783 E HN 0.237 nan 8.360 nan 0.000 0.467 784 D N 1.064 121.450 120.400 -0.024 0.000 2.502 784 D HA -0.027 4.611 4.640 -0.003 0.000 0.249 784 D C 0.706 176.995 176.300 -0.019 0.000 1.188 784 D CA 0.795 54.784 54.000 -0.018 0.000 0.890 784 D CB 0.716 41.507 40.800 -0.016 0.000 1.140 784 D HN 0.327 nan 8.370 nan 0.000 0.505 785 G N 3.097 111.888 108.800 -0.015 0.000 2.838 785 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.210 785 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.210 785 G C 0.977 175.870 174.900 -0.011 0.000 1.153 785 G CA -0.135 44.957 45.100 -0.014 0.000 0.778 785 G HN 0.409 nan 8.290 nan 0.000 0.539 786 D N 0.336 120.731 120.400 -0.009 0.000 2.319 786 D HA 0.197 4.835 4.640 -0.003 0.000 0.230 786 D C 0.560 176.858 176.300 -0.004 0.000 1.094 786 D CA 0.484 54.480 54.000 -0.006 0.000 0.856 786 D CB 0.238 41.036 40.800 -0.003 0.000 0.915 786 D HN 0.243 nan 8.370 nan 0.000 0.517 787 K N 0.152 120.548 120.400 -0.007 0.000 2.502 787 K HA 0.178 4.496 4.320 -0.003 0.000 0.257 787 K C -0.970 175.623 176.600 -0.012 0.000 0.938 787 K CA -0.881 55.403 56.287 -0.005 0.000 0.819 787 K CB 2.564 35.063 32.500 -0.001 0.000 1.333 787 K HN -0.123 nan 8.250 nan 0.000 0.434 788 D N 2.292 122.685 120.400 -0.012 0.000 2.372 788 D HA 0.082 4.721 4.640 -0.003 0.000 0.243 788 D C -1.777 174.509 176.300 -0.023 0.000 1.121 788 D CA -1.799 52.191 54.000 -0.017 0.000 0.898 788 D CB 1.472 42.262 40.800 -0.016 0.000 1.202 788 D HN 0.095 nan 8.370 nan 0.000 0.428 789 P HA -0.165 nan 4.420 nan 0.000 0.216 789 P C 1.633 178.898 177.300 -0.059 0.000 1.153 789 P CA 0.848 63.915 63.100 -0.055 0.000 0.858 789 P CB 0.237 31.903 31.700 -0.057 0.000 0.789 790 I N -0.095 120.456 120.570 -0.033 0.000 2.163 790 I HA -0.229 3.940 4.170 -0.003 0.000 0.243 790 I C 1.661 177.792 176.117 0.024 0.000 1.085 790 I CA 1.882 63.177 61.300 -0.009 0.000 1.347 790 I CB -1.681 36.317 38.000 -0.003 0.000 1.044 790 I HN 0.018 nan 8.210 nan 0.000 0.408 791 D N 0.882 121.289 120.400 0.012 0.000 2.123 791 D HA -0.145 4.493 4.640 -0.003 0.000 0.196 791 D C 2.353 178.707 176.300 0.090 0.000 0.992 791 D CA 1.081 55.110 54.000 0.049 0.000 0.833 791 D CB -0.208 40.602 40.800 0.017 0.000 0.954 791 D HN 0.343 nan 8.370 nan 0.000 0.455 792 I N 0.877 121.460 120.570 0.022 0.000 2.226 792 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 792 I C 1.937 178.040 176.117 -0.023 0.000 1.100 792 I CA 0.844 62.142 61.300 -0.004 0.000 1.374 792 I CB -0.253 37.719 38.000 -0.047 0.000 1.057 792 I HN -0.003 nan 8.210 nan 0.000 0.413 793 N N 0.269 118.921 118.700 -0.078 0.000 2.270 793 N HA -0.210 4.528 4.740 -0.003 0.000 0.181 793 N C 1.837 177.399 175.510 0.088 0.000 1.016 793 N CA 1.158 54.101 53.050 -0.178 0.000 0.870 793 N CB -0.366 37.792 38.487 -0.548 0.000 0.979 793 N HN 0.407 nan 8.380 nan 0.000 0.431 794 Y N 2.376 122.694 120.300 0.031 0.000 2.145 794 Y HA -0.136 4.412 4.550 -0.003 0.000 0.286 794 Y C 1.997 177.933 175.900 0.061 0.000 1.145 794 Y CA 1.622 59.767 58.100 0.075 0.000 1.148 794 Y CB -0.220 38.264 38.460 0.039 0.000 0.981 794 Y HN 0.064 nan 8.280 nan 0.000 0.507 795 E N 0.183 120.410 120.200 0.045 0.000 2.204 795 E HA -0.203 4.145 4.350 -0.003 0.000 0.195 795 E C 1.923 178.477 176.600 -0.077 0.000 0.990 795 E CA 1.179 57.542 56.400 -0.063 0.000 0.821 795 E CB -0.166 29.559 29.700 0.041 0.000 0.750 795 E HN 0.531 nan 8.360 nan 0.000 0.477 796 K N 0.473 120.861 120.400 -0.020 0.000 2.362 796 K HA -0.047 4.272 4.320 -0.003 0.000 0.200 796 K C 1.880 178.494 176.600 0.023 0.000 1.046 796 K CA 0.507 56.802 56.287 0.014 0.000 0.952 796 K CB 0.075 32.604 32.500 0.048 0.000 0.753 796 K HN 0.146 nan 8.250 nan 0.000 0.466 797 L N 0.063 121.270 121.223 -0.026 0.000 2.341 797 L HA 0.043 4.381 4.340 -0.003 0.000 0.214 797 L C 0.384 177.193 176.870 -0.102 0.000 1.115 797 L CA 0.158 54.969 54.840 -0.049 0.000 0.820 797 L CB -0.201 41.812 42.059 -0.076 0.000 0.944 797 L HN 0.130 nan 8.230 nan 0.000 0.452 798 R N 0.323 120.734 120.500 -0.148 0.000 3.416 798 R HA -0.142 4.196 4.340 -0.003 0.000 0.263 798 R C -0.678 175.551 176.300 -0.119 0.000 1.053 798 R CA 0.645 56.674 56.100 -0.118 0.000 0.705 798 R CB -2.353 27.912 30.300 -0.059 0.000 1.124 798 R HN 0.232 nan 8.270 nan 0.000 0.444 799 T N -0.234 114.204 114.554 -0.192 0.000 2.937 799 T HA 0.146 4.494 4.350 -0.003 0.000 0.297 799 T C -0.828 173.780 174.700 -0.153 0.000 0.991 799 T CA -0.812 61.210 62.100 -0.131 0.000 0.990 799 T CB 2.013 70.825 68.868 -0.094 0.000 0.991 799 T HN 0.190 nan 8.240 nan 0.000 0.440 800 D N 3.240 123.619 120.400 -0.035 0.000 2.343 800 D HA 0.353 4.992 4.640 -0.003 0.000 0.255 800 D C -0.418 175.961 176.300 0.133 0.000 1.187 800 D CA -0.150 53.893 54.000 0.072 0.000 0.875 800 D CB 0.386 41.225 40.800 0.065 0.000 1.136 800 D HN 0.393 nan 8.370 nan 0.000 0.469 801 I N 3.680 124.417 120.570 0.278 0.000 2.433 801 I HA 0.390 4.558 4.170 -0.003 0.000 0.292 801 I C 0.073 176.335 176.117 0.242 0.000 1.001 801 I CA -0.896 60.555 61.300 0.252 0.000 1.119 801 I CB 1.714 39.873 38.000 0.265 0.000 1.289 801 I HN 0.253 nan 8.210 nan 0.000 0.438 802 K N 4.221 124.769 120.400 0.245 0.000 2.464 802 K HA 0.560 4.878 4.320 -0.003 0.000 0.253 802 K C -1.251 175.505 176.600 0.260 0.000 0.933 802 K CA -0.750 55.664 56.287 0.212 0.000 0.801 802 K CB 3.054 35.635 32.500 0.135 0.000 1.271 802 K HN 0.230 nan 8.250 nan 0.000 0.430 803 V N 3.030 123.055 119.914 0.185 0.000 2.488 803 V HA 0.099 4.218 4.120 -0.003 0.000 0.277 803 V C 0.010 176.110 176.094 0.009 0.000 1.046 803 V CA -0.620 61.709 62.300 0.048 0.000 0.986 803 V CB 1.204 33.033 31.823 0.010 0.000 0.989 803 V HN 0.452 nan 8.190 nan 0.000 0.475 804 V N 4.384 124.275 119.914 -0.038 0.000 2.530 804 V HA 0.121 4.239 4.120 -0.003 0.000 0.282 804 V C 0.450 176.523 176.094 -0.035 0.000 1.048 804 V CA -0.413 61.892 62.300 0.007 0.000 0.997 804 V CB 1.520 33.373 31.823 0.050 0.000 0.987 804 V HN 0.957 nan 8.190 nan 0.000 0.477 805 D N 5.216 125.611 120.400 -0.009 0.000 2.412 805 D HA 0.003 4.641 4.640 -0.003 0.000 0.257 805 D C 1.253 177.537 176.300 -0.028 0.000 1.217 805 D CA 0.017 54.007 54.000 -0.016 0.000 0.897 805 D CB 0.896 41.695 40.800 -0.001 0.000 1.132 805 D HN 0.356 nan 8.370 nan 0.000 0.493 806 K N 2.914 123.291 120.400 -0.039 0.000 2.160 806 K HA -0.169 4.149 4.320 -0.003 0.000 0.206 806 K C 0.510 177.093 176.600 -0.028 0.000 1.047 806 K CA 1.152 57.415 56.287 -0.040 0.000 0.930 806 K CB 0.010 32.486 32.500 -0.040 0.000 0.720 806 K HN 0.485 nan 8.250 nan 0.000 0.450 807 D N 0.271 120.659 120.400 -0.019 0.000 2.368 807 D HA -0.004 4.635 4.640 -0.003 0.000 0.218 807 D C 0.347 176.641 176.300 -0.011 0.000 1.112 807 D CA -0.013 53.979 54.000 -0.014 0.000 0.834 807 D CB 0.316 41.110 40.800 -0.010 0.000 0.953 807 D HN 0.110 nan 8.370 nan 0.000 0.505 808 S N -0.324 115.369 115.700 -0.011 0.000 2.669 808 S HA 0.185 4.654 4.470 -0.003 0.000 0.270 808 S C 1.331 175.925 174.600 -0.011 0.000 1.225 808 S CA -0.610 57.586 58.200 -0.006 0.000 0.991 808 S CB 1.756 64.958 63.200 0.002 0.000 0.987 808 S HN -0.153 nan 8.310 nan 0.000 0.552 809 E N 0.845 121.040 120.200 -0.007 0.000 2.110 809 E HA -0.150 4.199 4.350 -0.003 0.000 0.193 809 E C 1.825 178.411 176.600 -0.024 0.000 0.988 809 E CA 1.261 57.653 56.400 -0.013 0.000 0.804 809 E CB -0.494 29.201 29.700 -0.007 0.000 0.745 809 E HN 0.884 nan 8.360 nan 0.000 0.458 810 E N 0.486 120.675 120.200 -0.018 0.000 2.070 810 E HA -0.197 4.151 4.350 -0.003 0.000 0.197 810 E C 1.928 178.466 176.600 -0.104 0.000 1.004 810 E CA 1.287 57.664 56.400 -0.039 0.000 0.805 810 E CB -0.013 29.701 29.700 0.023 0.000 0.744 810 E HN 0.209 nan 8.360 nan 0.000 0.451 811 A N 0.765 123.542 122.820 -0.073 0.000 1.968 811 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 811 A C 1.921 179.472 177.584 -0.056 0.000 1.169 811 A CA 1.223 53.212 52.037 -0.081 0.000 0.638 811 A CB -0.201 18.766 19.000 -0.055 0.000 0.812 811 A HN 0.098 nan 8.150 nan 0.000 0.446 812 K N -0.259 120.118 120.400 -0.038 0.000 2.025 812 K HA -0.043 4.276 4.320 -0.003 0.000 0.207 812 K C 1.798 178.388 176.600 -0.017 0.000 1.049 812 K CA 1.512 57.786 56.287 -0.021 0.000 0.933 812 K CB -0.387 32.103 32.500 -0.016 0.000 0.714 812 K HN 0.508 nan 8.250 nan 0.000 0.438 813 I N 1.232 121.781 120.570 -0.035 0.000 2.163 813 I HA -0.302 3.866 4.170 -0.003 0.000 0.243 813 I C 2.305 178.421 176.117 -0.002 0.000 1.085 813 I CA 1.382 62.660 61.300 -0.036 0.000 1.347 813 I CB -0.333 37.626 38.000 -0.069 0.000 1.044 813 I HN 0.125 nan 8.210 nan 0.000 0.408 814 I N 0.578 121.125 120.570 -0.038 0.000 2.286 814 I HA -0.284 3.885 4.170 -0.003 0.000 0.248 814 I C 2.419 178.613 176.117 0.129 0.000 1.115 814 I CA 1.463 62.776 61.300 0.020 0.000 1.392 814 I CB -0.367 37.539 38.000 -0.157 0.000 1.065 814 I HN 0.184 nan 8.210 nan 0.000 0.418 815 K N 0.054 120.491 120.400 0.062 0.000 2.155 815 K HA -0.190 4.129 4.320 -0.003 0.000 0.203 815 K C 2.162 178.821 176.600 0.099 0.000 1.052 815 K CA 0.931 57.259 56.287 0.068 0.000 0.948 815 K CB -0.066 32.448 32.500 0.023 0.000 0.728 815 K HN 0.115 nan 8.250 nan 0.000 0.448 816 Q N -0.119 119.741 119.800 0.099 0.000 2.079 816 Q HA -0.151 4.187 4.340 -0.003 0.000 0.200 816 Q C 1.734 177.856 176.000 0.204 0.000 0.974 816 Q CA 1.348 57.214 55.803 0.105 0.000 0.840 816 Q CB -0.277 28.496 28.738 0.059 0.000 0.898 816 Q HN 0.298 nan 8.270 nan 0.000 0.430 817 Y N -0.238 120.120 120.300 0.096 0.000 2.224 817 Y HA -0.149 4.400 4.550 -0.003 0.000 0.289 817 Y C 1.961 178.042 175.900 0.301 0.000 1.146 817 Y CA 0.934 59.151 58.100 0.194 0.000 1.182 817 Y CB -0.380 38.184 38.460 0.173 0.000 0.983 817 Y HN -0.046 nan 8.280 nan 0.000 0.524 818 V N 0.360 120.479 119.914 0.341 0.000 2.283 818 V HA -0.263 3.856 4.120 -0.003 0.000 0.243 818 V C 2.451 178.565 176.094 0.033 0.000 1.039 818 V CA 2.236 64.580 62.300 0.073 0.000 1.016 818 V CB -0.695 31.134 31.823 0.010 0.000 0.650 818 V HN 0.202 nan 8.190 nan 0.000 0.449 819 K N 0.441 120.886 120.400 0.075 0.000 2.002 819 K HA -0.226 4.093 4.320 -0.003 0.000 0.209 819 K C 2.002 178.651 176.600 0.082 0.000 1.048 819 K CA 2.085 58.409 56.287 0.062 0.000 0.930 819 K CB -0.222 32.307 32.500 0.048 0.000 0.714 819 K HN 0.418 nan 8.250 nan 0.000 0.438 820 N N 0.224 118.992 118.700 0.113 0.000 2.244 820 N HA -0.104 4.634 4.740 -0.003 0.000 0.183 820 N C 1.254 176.840 175.510 0.127 0.000 1.016 820 N CA 1.683 54.800 53.050 0.111 0.000 0.866 820 N CB -0.299 38.260 38.487 0.120 0.000 0.980 820 N HN 0.447 nan 8.380 nan 0.000 0.430 821 T N -2.395 112.256 114.554 0.161 0.000 3.244 821 T HA 0.022 4.371 4.350 -0.003 0.000 0.254 821 T C 0.213 174.926 174.700 0.021 0.000 1.024 821 T CA -0.400 61.779 62.100 0.131 0.000 0.920 821 T CB -0.508 68.511 68.868 0.253 0.000 1.042 821 T HN 0.043 nan 8.240 nan 0.000 0.572 822 H N 2.512 121.529 119.070 -0.088 0.000 2.911 822 H HA 0.656 5.210 4.556 -0.003 0.000 0.273 822 H C 0.439 175.674 175.328 -0.156 0.000 1.157 822 H CA -1.142 54.812 56.048 -0.157 0.000 1.402 822 H CB -0.011 29.652 29.762 -0.164 0.000 1.463 822 H HN 0.522 nan 8.280 nan 0.000 0.475 823 A N 3.798 126.645 122.820 0.045 0.000 2.547 823 A HA 0.264 4.583 4.320 -0.003 0.000 0.233 823 A C 1.521 179.053 177.584 -0.087 0.000 1.067 823 A CA 0.423 52.391 52.037 -0.115 0.000 0.763 823 A CB -0.122 18.555 19.000 -0.540 0.000 1.007 823 A HN 0.920 nan 8.150 nan 0.000 0.506 824 A N 1.239 124.016 122.820 -0.072 0.000 1.902 824 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 824 A C 2.205 179.733 177.584 -0.094 0.000 1.181 824 A CA 2.392 54.381 52.037 -0.080 0.000 0.623 824 A CB -1.283 17.697 19.000 -0.034 0.000 0.818 824 A HN 1.609 nan 8.150 nan 0.000 0.443 825 T N -4.005 110.490 114.554 -0.098 0.000 3.113 825 T HA -0.057 4.292 4.350 -0.003 0.000 0.263 825 T C 1.071 175.764 174.700 -0.011 0.000 1.143 825 T CA 1.305 63.362 62.100 -0.072 0.000 1.090 825 T CB -0.442 68.397 68.868 -0.048 0.000 0.922 825 T HN 0.531 nan 8.240 nan 0.000 0.521 826 H N 0.607 119.647 119.070 -0.049 0.000 2.542 826 H HA 0.379 4.934 4.556 -0.003 0.000 0.283 826 H C 0.498 175.609 175.328 -0.362 0.000 1.059 826 H CA -0.880 55.077 56.048 -0.152 0.000 1.162 826 H CB -0.148 29.533 29.762 -0.135 0.000 1.539 826 H HN 0.363 nan 8.280 nan 0.000 0.543 827 N N 1.409 119.975 118.700 -0.223 0.000 3.259 827 N HA 0.140 4.878 4.740 -0.003 0.000 0.308 827 N C 0.557 175.922 175.510 -0.242 0.000 1.334 827 N CA 0.062 52.885 53.050 -0.379 0.000 1.202 827 N CB 0.556 38.825 38.487 -0.363 0.000 1.485 827 N HN 0.285 nan 8.380 nan 0.000 0.549 828 A N 0.705 123.375 122.820 -0.250 0.000 2.390 828 A HA 0.166 4.484 4.320 -0.003 0.000 0.232 828 A C -0.293 177.306 177.584 0.024 0.000 1.233 828 A CA 0.121 52.139 52.037 -0.032 0.000 0.907 828 A CB 0.038 19.101 19.000 0.104 0.000 0.967 828 A HN 0.475 nan 8.150 nan 0.000 0.512 829 Y N -3.639 116.589 120.300 -0.121 0.000 2.702 829 Y HA 0.672 5.220 4.550 -0.003 0.000 0.336 829 Y C -1.754 174.040 175.900 -0.175 0.000 1.203 829 Y CA -2.263 55.678 58.100 -0.264 0.000 1.072 829 Y CB 0.158 38.218 38.460 -0.665 0.000 1.327 829 Y HN -0.077 nan 8.280 nan 0.000 0.456 830 D N 0.994 121.443 120.400 0.081 0.000 2.442 830 D HA 0.600 5.238 4.640 -0.003 0.000 0.254 830 D C -1.442 174.889 176.300 0.053 0.000 1.069 830 D CA -0.283 53.739 54.000 0.037 0.000 1.017 830 D CB 2.373 43.159 40.800 -0.023 0.000 1.172 830 D HN 0.466 nan 8.370 nan 0.000 0.561 831 L N 0.949 122.164 121.223 -0.012 0.000 2.409 831 L HA 0.340 4.678 4.340 -0.003 0.000 0.272 831 L C -0.551 176.248 176.870 -0.118 0.000 0.980 831 L CA -0.572 54.154 54.840 -0.189 0.000 0.826 831 L CB 1.540 43.429 42.059 -0.283 0.000 1.268 831 L HN 0.282 nan 8.230 nan 0.000 0.407 832 K N 3.223 123.559 120.400 -0.108 0.000 2.292 832 K HA 0.659 4.977 4.320 -0.003 0.000 0.257 832 K C -1.369 175.199 176.600 -0.054 0.000 0.940 832 K CA -0.630 55.624 56.287 -0.056 0.000 0.811 832 K CB 1.785 34.271 32.500 -0.023 0.000 1.120 832 K HN 0.339 nan 8.250 nan 0.000 0.428 833 V N 5.693 125.582 119.914 -0.042 0.000 2.405 833 V HA 0.008 4.126 4.120 -0.003 0.000 0.264 833 V C 1.059 177.140 176.094 -0.022 0.000 1.048 833 V CA -0.192 62.090 62.300 -0.030 0.000 0.966 833 V CB 0.972 32.783 31.823 -0.021 0.000 1.015 833 V HN 0.768 nan 8.190 nan 0.000 0.477 834 V N 3.731 123.640 119.914 -0.009 0.000 2.535 834 V HA 0.099 4.218 4.120 -0.003 0.000 0.246 834 V C 0.714 176.783 176.094 -0.041 0.000 1.045 834 V CA 1.180 63.477 62.300 -0.006 0.000 1.058 834 V CB 0.055 31.894 31.823 0.028 0.000 0.689 834 V HN 0.907 nan 8.190 nan 0.000 0.461 835 E N -1.487 118.669 120.200 -0.073 0.000 2.375 835 E HA 0.561 4.909 4.350 -0.003 0.000 0.280 835 E C -1.623 174.780 176.600 -0.327 0.000 0.972 835 E CA -0.386 55.868 56.400 -0.242 0.000 0.782 835 E CB 1.728 31.254 29.700 -0.291 0.000 1.229 835 E HN 0.178 nan 8.360 nan 0.000 0.439 836 I N 3.746 124.048 120.570 -0.446 0.000 2.436 836 I HA 0.483 4.651 4.170 -0.003 0.000 0.289 836 I C -0.909 174.963 176.117 -0.409 0.000 1.010 836 I CA -0.712 60.431 61.300 -0.263 0.000 1.098 836 I CB 0.978 38.914 38.000 -0.105 0.000 1.266 836 I HN 0.352 nan 8.210 nan 0.000 0.434 837 F N 4.276 124.319 119.950 0.155 0.000 2.495 837 F HA 0.580 5.106 4.527 -0.003 0.000 0.327 837 F C 0.237 176.151 175.800 0.190 0.000 1.103 837 F CA -0.876 57.212 58.000 0.147 0.000 0.949 837 F CB 1.462 40.527 39.000 0.108 0.000 1.142 837 F HN 0.326 nan 8.300 nan 0.000 0.457 838 R N 4.544 125.225 120.500 0.301 0.000 2.221 838 R HA 0.617 4.956 4.340 -0.003 0.000 0.327 838 R C -1.119 175.235 176.300 0.091 0.000 1.033 838 R CA -0.355 55.812 56.100 0.111 0.000 0.887 838 R CB 0.047 30.394 30.300 0.078 0.000 1.057 838 R HN 0.730 nan 8.270 nan 0.000 0.455 839 I N -0.184 120.390 120.570 0.006 0.000 2.569 839 I HA 0.679 4.847 4.170 -0.003 0.000 0.296 839 I C -0.822 175.274 176.117 -0.036 0.000 1.028 839 I CA -0.994 60.322 61.300 0.026 0.000 1.082 839 I CB 2.474 40.508 38.000 0.056 0.000 1.264 839 I HN 0.418 nan 8.210 nan 0.000 0.429 840 E N 4.668 124.859 120.200 -0.016 0.000 2.373 840 E HA 0.362 4.710 4.350 -0.003 0.000 0.251 840 E C -1.187 175.398 176.600 -0.026 0.000 0.923 840 E CA -0.482 55.898 56.400 -0.033 0.000 0.798 840 E CB 1.133 30.817 29.700 -0.028 0.000 1.303 840 E HN 0.556 nan 8.360 nan 0.000 0.412 841 R N 2.082 122.564 120.500 -0.031 0.000 2.537 841 R HA 0.095 4.433 4.340 -0.003 0.000 0.280 841 R C 0.298 176.584 176.300 -0.023 0.000 1.058 841 R CA -0.193 55.889 56.100 -0.030 0.000 1.057 841 R CB 0.604 30.887 30.300 -0.029 0.000 0.973 841 R HN 0.545 nan 8.270 nan 0.000 0.438 842 E N 1.263 121.448 120.200 -0.025 0.000 2.480 842 E HA -0.082 4.266 4.350 -0.003 0.000 0.258 842 E C 0.688 177.285 176.600 -0.005 0.000 0.984 842 E CA 0.896 57.287 56.400 -0.015 0.000 0.930 842 E CB 0.258 29.947 29.700 -0.019 0.000 0.936 842 E HN 0.793 nan 8.360 nan 0.000 0.466 843 G N 4.062 112.864 108.800 0.004 0.000 2.196 843 G HA2 -0.400 3.559 3.960 -0.003 0.000 0.268 843 G HA3 -0.400 3.559 3.960 -0.003 0.000 0.268 843 G C 0.764 175.680 174.900 0.026 0.000 0.975 843 G CA 0.724 45.833 45.100 0.015 0.000 0.648 843 G HN 0.735 nan 8.290 nan 0.000 0.538 844 E N 0.116 120.326 120.200 0.018 0.000 2.107 844 E HA 0.002 4.350 4.350 -0.003 0.000 0.191 844 E C 2.547 179.186 176.600 0.065 0.000 0.982 844 E CA 1.072 57.488 56.400 0.027 0.000 0.809 844 E CB -0.162 29.531 29.700 -0.011 0.000 0.756 844 E HN 0.468 nan 8.360 nan 0.000 0.459 845 S N 0.619 116.349 115.700 0.050 0.000 2.400 845 S HA -0.204 4.264 4.470 -0.003 0.000 0.232 845 S C 1.831 176.505 174.600 0.123 0.000 1.025 845 S CA 1.256 59.509 58.200 0.089 0.000 0.993 845 S CB -0.164 63.065 63.200 0.049 0.000 0.808 845 S HN 0.204 nan 8.310 nan 0.000 0.478 846 Q N 1.590 121.439 119.800 0.082 0.000 2.096 846 Q HA -0.019 4.320 4.340 -0.003 0.000 0.197 846 Q C 2.094 178.144 176.000 0.084 0.000 0.964 846 Q CA 1.264 57.107 55.803 0.067 0.000 0.838 846 Q CB -0.154 28.608 28.738 0.040 0.000 0.906 846 Q HN 0.669 nan 8.270 nan 0.000 0.444 847 R N -1.557 119.007 120.500 0.105 0.000 2.235 847 R HA -0.108 4.231 4.340 -0.003 0.000 0.213 847 R C 1.541 177.968 176.300 0.211 0.000 1.059 847 R CA 1.228 57.403 56.100 0.125 0.000 0.997 847 R CB -0.563 29.801 30.300 0.108 0.000 0.884 847 R HN 0.301 nan 8.270 nan 0.000 0.462 848 Y N 1.393 121.751 120.300 0.098 0.000 2.510 848 Y HA 0.194 4.742 4.550 -0.003 0.000 0.273 848 Y C 1.474 177.467 175.900 0.155 0.000 1.119 848 Y CA 0.243 58.440 58.100 0.162 0.000 1.286 848 Y CB 0.344 38.846 38.460 0.070 0.000 1.061 848 Y HN -0.153 nan 8.280 nan 0.000 0.542 849 K N 0.734 121.153 120.400 0.032 0.000 2.077 849 K HA -0.195 4.124 4.320 -0.003 0.000 0.213 849 K C -0.543 175.923 176.600 -0.224 0.000 1.051 849 K CA 2.114 58.355 56.287 -0.076 0.000 0.929 849 K CB -1.940 30.543 32.500 -0.028 0.000 0.715 849 K HN 0.335 nan 8.250 nan 0.000 0.451 850 P HA -0.131 nan 4.420 nan 0.000 0.217 850 P C 1.001 177.894 177.300 -0.679 0.000 1.148 850 P CA 1.148 63.969 63.100 -0.464 0.000 0.828 850 P CB -0.107 31.258 31.700 -0.558 0.000 0.783 851 F N -0.537 119.143 119.950 -0.451 0.000 2.811 851 F HA 0.055 4.580 4.527 -0.003 0.000 0.301 851 F C 1.790 177.293 175.800 -0.494 0.000 1.151 851 F CA 0.643 58.329 58.000 -0.524 0.000 1.412 851 F CB -0.554 38.047 39.000 -0.664 0.000 1.113 851 F HN -0.154 nan 8.300 nan 0.000 0.579 852 K N -0.135 120.064 120.400 -0.336 0.000 2.432 852 K HA -0.064 4.254 4.320 -0.003 0.000 0.196 852 K C 1.467 178.001 176.600 -0.110 0.000 1.038 852 K CA 0.490 56.683 56.287 -0.157 0.000 0.986 852 K CB -0.073 32.373 32.500 -0.090 0.000 0.782 852 K HN 0.277 nan 8.250 nan 0.000 0.485 853 Q N 0.475 120.180 119.800 -0.158 0.000 2.435 853 Q HA 0.102 4.441 4.340 -0.003 0.000 0.207 853 Q C 0.963 176.912 176.000 -0.084 0.000 0.956 853 Q CA 0.428 56.160 55.803 -0.119 0.000 0.917 853 Q CB 0.070 28.715 28.738 -0.156 0.000 0.997 853 Q HN 0.330 nan 8.270 nan 0.000 0.497 854 L N 2.123 123.281 121.223 -0.108 0.000 2.418 854 L HA 0.131 4.469 4.340 -0.003 0.000 0.265 854 L C 0.813 177.652 176.870 -0.053 0.000 1.143 854 L CA -0.544 54.225 54.840 -0.118 0.000 0.809 854 L CB 0.634 42.569 42.059 -0.207 0.000 1.124 854 L HN 0.263 nan 8.230 nan 0.000 0.456 855 H N 1.536 120.571 119.070 -0.059 0.000 2.523 855 H HA 0.178 4.733 4.556 -0.003 0.000 0.345 855 H C -0.002 175.320 175.328 -0.010 0.000 1.261 855 H CA -0.804 55.231 56.048 -0.023 0.000 1.343 855 H CB 0.665 30.423 29.762 -0.007 0.000 1.650 855 H HN 0.630 nan 8.280 nan 0.000 0.591 856 N N 0.032 118.735 118.700 0.006 0.000 2.746 856 N HA -0.203 4.535 4.740 -0.003 0.000 0.250 856 N C -1.217 174.238 175.510 -0.091 0.000 1.055 856 N CA 0.311 53.337 53.050 -0.040 0.000 0.699 856 N CB -1.039 37.417 38.487 -0.052 0.000 0.919 856 N HN 0.661 nan 8.380 nan 0.000 0.548 857 R N 1.144 121.606 120.500 -0.063 0.000 2.229 857 R HA 0.405 4.744 4.340 -0.003 0.000 0.328 857 R C -0.048 176.191 176.300 -0.102 0.000 1.009 857 R CA -0.275 55.784 56.100 -0.068 0.000 0.864 857 R CB 1.058 31.356 30.300 -0.004 0.000 1.085 857 R HN 0.374 nan 8.270 nan 0.000 0.453 858 Q N 1.846 121.544 119.800 -0.170 0.000 2.433 858 Q HA 0.368 4.706 4.340 -0.003 0.000 0.279 858 Q C -1.258 174.603 176.000 -0.232 0.000 1.105 858 Q CA -1.278 54.401 55.803 -0.205 0.000 0.815 858 Q CB 2.500 31.077 28.738 -0.269 0.000 1.403 858 Q HN 0.244 nan 8.270 nan 0.000 0.435 859 L N 2.613 123.716 121.223 -0.200 0.000 2.270 859 L HA 0.401 4.739 4.340 -0.003 0.000 0.286 859 L C -1.509 175.257 176.870 -0.173 0.000 1.059 859 L CA 0.259 54.995 54.840 -0.173 0.000 0.839 859 L CB 0.107 42.091 42.059 -0.124 0.000 1.221 859 L HN 0.445 nan 8.230 nan 0.000 0.431 860 L N 3.128 124.212 121.223 -0.232 0.000 2.303 860 L HA 0.543 4.882 4.340 -0.003 0.000 0.266 860 L C -0.861 175.994 176.870 -0.026 0.000 1.011 860 L CA -0.826 53.919 54.840 -0.158 0.000 0.818 860 L CB 1.477 43.440 42.059 -0.161 0.000 1.326 860 L HN 0.469 nan 8.230 nan 0.000 0.435 861 W N -0.623 120.816 121.300 0.233 0.000 2.381 861 W HA 0.454 5.112 4.660 -0.003 0.000 0.329 861 W C -0.223 176.514 176.519 0.365 0.000 1.157 861 W CA -0.068 57.410 57.345 0.223 0.000 1.240 861 W CB 0.731 30.227 29.460 0.060 0.000 1.199 861 W HN 0.377 nan 8.180 nan 0.000 0.579 862 H N 0.574 119.934 119.070 0.483 0.000 3.181 862 H HA 0.451 5.006 4.556 -0.003 0.000 0.331 862 H C -0.155 175.313 175.328 0.234 0.000 0.988 862 H CA -0.453 55.729 56.048 0.223 0.000 1.449 862 H CB 0.624 30.419 29.762 0.055 0.000 1.749 862 H HN 0.541 nan 8.280 nan 0.000 0.501 863 G N 2.360 111.087 108.800 -0.122 0.000 2.410 863 G HA2 0.526 4.484 3.960 -0.003 0.000 0.330 863 G HA3 0.526 4.484 3.960 -0.003 0.000 0.330 863 G C -1.055 173.821 174.900 -0.040 0.000 1.142 863 G CA -0.417 44.717 45.100 0.057 0.000 0.902 863 G HN 0.603 nan 8.290 nan 0.000 0.491 864 S N -0.522 115.286 115.700 0.181 0.000 2.587 864 S HA 0.476 4.944 4.470 -0.003 0.000 0.269 864 S C -0.344 174.439 174.600 0.306 0.000 1.154 864 S CA -0.825 57.469 58.200 0.156 0.000 0.824 864 S CB 1.140 64.320 63.200 -0.034 0.000 1.118 864 S HN 0.695 nan 8.310 nan 0.000 0.462 865 R N 0.832 121.488 120.500 0.260 0.000 2.694 865 R HA 0.179 4.518 4.340 -0.003 0.000 0.268 865 R C 1.647 178.144 176.300 0.330 0.000 1.061 865 R CA 0.668 56.918 56.100 0.249 0.000 1.133 865 R CB 0.182 30.593 30.300 0.186 0.000 1.020 865 R HN 0.854 nan 8.270 nan 0.000 0.475 866 T N -2.617 112.086 114.554 0.249 0.000 2.881 866 T HA -0.173 4.176 4.350 -0.003 0.000 0.270 866 T C 1.746 176.586 174.700 0.234 0.000 1.068 866 T CA 1.685 63.940 62.100 0.259 0.000 1.131 866 T CB -0.447 68.460 68.868 0.065 0.000 0.871 866 T HN 0.774 nan 8.240 nan 0.000 0.479 867 T N -0.258 114.382 114.554 0.144 0.000 3.051 867 T HA 0.029 4.378 4.350 -0.003 0.000 0.269 867 T C 1.635 176.374 174.700 0.066 0.000 1.127 867 T CA 0.658 62.809 62.100 0.084 0.000 1.107 867 T CB -0.382 68.525 68.868 0.065 0.000 0.898 867 T HN 0.316 nan 8.240 nan 0.000 0.517 868 N N 0.101 118.847 118.700 0.077 0.000 2.325 868 N HA 0.254 4.992 4.740 -0.003 0.000 0.182 868 N C 0.910 176.324 175.510 -0.161 0.000 1.088 868 N CA 0.017 53.036 53.050 -0.052 0.000 0.879 868 N CB -0.355 38.067 38.487 -0.110 0.000 0.983 868 N HN 0.395 nan 8.380 nan 0.000 0.471 869 F N 1.578 121.503 119.950 -0.041 0.000 2.269 869 F HA -0.044 4.481 4.527 -0.003 0.000 0.301 869 F C 2.274 177.995 175.800 -0.132 0.000 1.082 869 F CA 0.819 58.779 58.000 -0.067 0.000 1.360 869 F CB -0.187 38.781 39.000 -0.054 0.000 1.041 869 F HN 0.035 nan 8.300 nan 0.000 0.512 870 A N -0.104 122.657 122.820 -0.099 0.000 1.968 870 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 870 A C 2.522 180.042 177.584 -0.107 0.000 1.169 870 A CA 1.499 53.396 52.037 -0.233 0.000 0.638 870 A CB -1.393 17.271 19.000 -0.560 0.000 0.812 870 A HN 0.380 nan 8.150 nan 0.000 0.446 871 G N 0.074 108.820 108.800 -0.089 0.000 2.394 871 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.214 871 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.214 871 G C 1.513 176.364 174.900 -0.081 0.000 1.176 871 G CA 0.983 46.045 45.100 -0.063 0.000 0.786 871 G HN 0.437 nan 8.290 nan 0.000 0.533 872 I N 0.582 121.069 120.570 -0.139 0.000 2.179 872 I HA -0.147 4.021 4.170 -0.003 0.000 0.242 872 I C 2.677 178.747 176.117 -0.078 0.000 1.088 872 I CA 0.816 62.019 61.300 -0.161 0.000 1.357 872 I CB -0.186 37.611 38.000 -0.338 0.000 1.051 872 I HN 0.115 nan 8.210 nan 0.000 0.409 873 L N 0.200 121.405 121.223 -0.030 0.000 2.093 873 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 873 L C 2.759 179.615 176.870 -0.023 0.000 1.085 873 L CA 1.689 56.528 54.840 -0.003 0.000 0.755 873 L CB -0.693 41.380 42.059 0.022 0.000 0.904 873 L HN 0.389 nan 8.230 nan 0.000 0.435 874 S N -1.254 114.431 115.700 -0.025 0.000 2.406 874 S HA -0.079 4.389 4.470 -0.003 0.000 0.224 874 S C 1.800 176.389 174.600 -0.018 0.000 1.030 874 S CA 0.237 58.427 58.200 -0.017 0.000 0.958 874 S CB -0.005 63.197 63.200 0.004 0.000 0.811 874 S HN 0.374 nan 8.310 nan 0.000 0.489 875 Q N 1.059 120.844 119.800 -0.026 0.000 2.378 875 Q HA 0.375 4.713 4.340 -0.003 0.000 0.216 875 Q C 1.262 177.241 176.000 -0.036 0.000 0.892 875 Q CA 0.637 56.425 55.803 -0.025 0.000 0.931 875 Q CB 0.216 28.940 28.738 -0.024 0.000 1.086 875 Q HN 0.699 nan 8.270 nan 0.000 0.528 876 G N 1.239 110.009 108.800 -0.050 0.000 2.796 876 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.571 876 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.571 876 G C -0.730 174.115 174.900 -0.092 0.000 1.370 876 G CA -0.687 44.376 45.100 -0.062 0.000 0.856 876 G HN 0.164 nan 8.290 nan 0.000 0.538 877 L N 1.022 122.173 121.223 -0.121 0.000 2.426 877 L HA 0.615 4.953 4.340 -0.003 0.000 0.271 877 L C 1.323 178.123 176.870 -0.117 0.000 1.169 877 L CA -0.245 54.490 54.840 -0.175 0.000 0.836 877 L CB 0.615 42.509 42.059 -0.275 0.000 1.112 877 L HN 0.832 nan 8.230 nan 0.000 0.465 878 R N 3.642 124.077 120.500 -0.110 0.000 2.774 878 R HA 0.584 4.922 4.340 -0.003 0.000 0.272 878 R C -0.954 175.294 176.300 -0.086 0.000 1.000 878 R CA -0.997 55.056 56.100 -0.079 0.000 0.906 878 R CB 1.727 31.993 30.300 -0.056 0.000 1.227 878 R HN 0.448 nan 8.270 nan 0.000 0.468 879 I N -0.660 119.859 120.570 -0.084 0.000 2.662 879 I HA 0.485 4.653 4.170 -0.003 0.000 0.291 879 I C 0.351 176.384 176.117 -0.139 0.000 1.046 879 I CA -0.337 60.894 61.300 -0.115 0.000 1.361 879 I CB 0.809 38.758 38.000 -0.085 0.000 1.429 879 I HN 0.809 nan 8.210 nan 0.000 0.558 880 A N 6.922 129.604 122.820 -0.231 0.000 2.466 880 A HA 0.434 4.752 4.320 -0.003 0.000 0.238 880 A C -2.002 175.440 177.584 -0.236 0.000 1.074 880 A CA -0.801 51.089 52.037 -0.246 0.000 0.774 880 A CB -1.101 17.690 19.000 -0.348 0.000 1.015 880 A HN 0.794 nan 8.150 nan 0.000 0.498 881 P HA 0.135 nan 4.420 nan 0.000 0.271 881 P C -2.182 174.991 177.300 -0.211 0.000 1.244 881 P CA -1.155 61.812 63.100 -0.221 0.000 0.793 881 P CB -0.191 31.379 31.700 -0.218 0.000 0.984 882 P HA -0.178 nan 4.420 nan 0.000 0.217 882 P C 1.221 178.475 177.300 -0.076 0.000 1.148 882 P CA 1.658 64.713 63.100 -0.075 0.000 0.828 882 P CB -0.041 31.635 31.700 -0.040 0.000 0.783 883 E N -0.390 119.750 120.200 -0.100 0.000 2.152 883 E HA 0.035 4.384 4.350 -0.003 0.000 0.192 883 E C 1.014 177.577 176.600 -0.061 0.000 0.983 883 E CA 0.410 56.782 56.400 -0.047 0.000 0.818 883 E CB -0.735 28.983 29.700 0.030 0.000 0.758 883 E HN 0.177 nan 8.360 nan 0.000 0.467 884 A N 2.586 125.257 122.820 -0.248 0.000 2.498 884 A HA 0.171 4.490 4.320 -0.003 0.000 0.239 884 A C -2.158 175.448 177.584 0.036 0.000 1.068 884 A CA -1.086 50.866 52.037 -0.142 0.000 0.766 884 A CB -0.225 18.593 19.000 -0.304 0.000 1.003 884 A HN -0.042 nan 8.150 nan 0.000 0.497 885 P HA 0.120 nan 4.420 nan 0.000 0.276 885 P C 0.901 178.270 177.300 0.114 0.000 1.235 885 P CA -0.218 62.912 63.100 0.050 0.000 0.772 885 P CB 1.009 32.703 31.700 -0.009 0.000 0.871 886 V N 2.982 122.945 119.914 0.081 0.000 2.568 886 V HA -0.208 3.910 4.120 -0.003 0.000 0.253 886 V C 2.341 178.482 176.094 0.078 0.000 1.072 886 V CA 2.324 64.708 62.300 0.140 0.000 1.084 886 V CB -1.700 30.181 31.823 0.097 0.000 0.676 886 V HN 0.580 nan 8.190 nan 0.000 0.469 887 T N 0.555 115.019 114.554 -0.149 0.000 2.962 887 T HA -0.066 4.282 4.350 -0.003 0.000 0.270 887 T C 1.870 176.405 174.700 -0.275 0.000 1.088 887 T CA 1.209 63.041 62.100 -0.447 0.000 1.127 887 T CB -0.396 68.253 68.868 -0.365 0.000 0.883 887 T HN 0.639 nan 8.240 nan 0.000 0.493 888 G N -0.042 108.627 108.800 -0.219 0.000 2.535 888 G HA2 -0.037 3.922 3.960 -0.003 0.000 0.218 888 G HA3 -0.037 3.922 3.960 -0.003 0.000 0.218 888 G C -0.147 174.284 174.900 -0.783 0.000 1.122 888 G CA 0.348 45.137 45.100 -0.518 0.000 0.769 888 G HN 0.499 nan 8.290 nan 0.000 0.549 889 Y N -1.853 118.467 120.300 0.033 0.000 2.406 889 Y HA 0.448 4.997 4.550 -0.002 0.000 0.340 889 Y C 1.003 177.040 175.900 0.228 0.000 0.975 889 Y CA -1.159 56.998 58.100 0.096 0.000 1.056 889 Y CB 1.763 40.315 38.460 0.152 0.000 1.210 889 Y HN -0.099 nan 8.280 nan 0.000 0.448 890 M N 1.154 120.901 119.600 0.245 0.000 2.073 890 M HA -0.185 4.293 4.480 -0.003 0.000 0.258 890 M C 0.023 176.228 176.300 -0.157 0.000 1.070 890 M CA 2.309 57.616 55.300 0.012 0.000 1.103 890 M CB -0.024 32.475 32.600 -0.167 0.000 1.321 890 M HN 0.751 nan 8.290 nan 0.000 0.405 891 F N 0.556 120.775 119.950 0.447 0.000 2.850 891 F HA 0.441 4.967 4.527 -0.002 0.000 0.306 891 F C 0.866 176.913 175.800 0.412 0.000 1.162 891 F CA 0.335 58.529 58.000 0.322 0.000 1.327 891 F CB -0.042 39.086 39.000 0.213 0.000 0.953 891 F HN 0.374 nan 8.300 nan 0.000 0.507 892 G N 0.814 109.960 108.800 0.577 0.000 2.685 892 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.387 892 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.387 892 G C -0.428 174.715 174.900 0.405 0.000 1.324 892 G CA -1.148 44.246 45.100 0.491 0.000 0.878 892 G HN 0.176 nan 8.290 nan 0.000 0.527 893 K N 1.321 121.848 120.400 0.212 0.000 2.187 893 K HA 0.464 4.782 4.320 -0.003 0.000 0.242 893 K C 0.919 177.530 176.600 0.018 0.000 1.179 893 K CA 0.428 56.665 56.287 -0.083 0.000 1.097 893 K CB 0.498 32.893 32.500 -0.175 0.000 1.634 893 K HN 0.865 nan 8.250 nan 0.000 0.335 894 G N 1.445 110.205 108.800 -0.066 0.000 3.212 894 G HA2 0.618 4.577 3.960 -0.003 0.000 0.188 894 G HA3 0.618 4.577 3.960 -0.003 0.000 0.188 894 G C -0.751 174.039 174.900 -0.184 0.000 1.254 894 G CA -0.745 44.139 45.100 -0.360 0.000 0.957 894 G HN 0.306 nan 8.290 nan 0.000 0.596 895 I N 0.439 120.857 120.570 -0.253 0.000 2.418 895 I HA 0.329 4.497 4.170 -0.003 0.000 0.287 895 I C -1.322 174.689 176.117 -0.177 0.000 1.008 895 I CA -0.607 60.618 61.300 -0.125 0.000 1.104 895 I CB 1.845 39.779 38.000 -0.110 0.000 1.264 895 I HN 0.241 nan 8.210 nan 0.000 0.438 896 Y N 5.724 125.865 120.300 -0.265 0.000 2.334 896 Y HA 0.614 5.163 4.550 -0.003 0.000 0.328 896 Y C -0.325 175.354 175.900 -0.369 0.000 1.130 896 Y CA -0.503 57.499 58.100 -0.163 0.000 1.163 896 Y CB 0.983 39.392 38.460 -0.085 0.000 1.207 896 Y HN 0.298 nan 8.280 nan 0.000 0.471 897 F N 0.099 120.242 119.950 0.322 0.000 2.664 897 F HA 0.842 5.367 4.527 -0.003 0.000 0.317 897 F C -0.268 175.776 175.800 0.408 0.000 1.108 897 F CA -1.214 56.985 58.000 0.331 0.000 0.957 897 F CB 1.611 40.744 39.000 0.221 0.000 1.365 897 F HN 0.481 nan 8.300 nan 0.000 0.475 898 A N 0.045 123.246 122.820 0.634 0.000 2.527 898 A HA 0.621 4.939 4.320 -0.003 0.000 0.293 898 A C -0.967 176.986 177.584 0.615 0.000 1.117 898 A CA -0.474 51.919 52.037 0.594 0.000 0.723 898 A CB 1.257 20.518 19.000 0.436 0.000 1.313 898 A HN 0.774 nan 8.150 nan 0.000 0.411 899 D N -0.609 120.152 120.400 0.602 0.000 2.407 899 D HA 0.153 4.791 4.640 -0.003 0.000 0.208 899 D C -0.004 176.632 176.300 0.560 0.000 1.083 899 D CA 0.304 54.646 54.000 0.570 0.000 0.844 899 D CB 0.138 41.232 40.800 0.489 0.000 0.967 899 D HN 0.255 nan 8.370 nan 0.000 0.506 900 M N 1.416 121.234 119.600 0.364 0.000 2.149 900 M HA 0.194 4.673 4.480 -0.003 0.000 0.342 900 M C 1.058 177.237 176.300 -0.200 0.000 1.068 900 M CA -0.644 54.711 55.300 0.093 0.000 0.991 900 M CB 2.099 34.641 32.600 -0.097 0.000 1.596 900 M HN -0.152 nan 8.290 nan 0.000 0.439 901 V N 3.005 122.572 119.914 -0.579 0.000 2.568 901 V HA -0.230 3.888 4.120 -0.003 0.000 0.253 901 V C 2.115 177.785 176.094 -0.706 0.000 1.072 901 V CA 2.565 64.125 62.300 -1.234 0.000 1.084 901 V CB 0.160 31.210 31.823 -1.288 0.000 0.676 901 V HN 1.014 nan 8.190 nan 0.000 0.469 902 S N -0.641 114.764 115.700 -0.492 0.000 2.353 902 S HA -0.268 4.200 4.470 -0.003 0.000 0.222 902 S C 2.028 176.517 174.600 -0.185 0.000 1.035 902 S CA 2.254 60.252 58.200 -0.336 0.000 1.025 902 S CB -0.362 62.766 63.200 -0.119 0.000 0.902 902 S HN 0.723 nan 8.310 nan 0.000 0.440 903 K N 0.373 120.709 120.400 -0.106 0.000 2.057 903 K HA -0.038 4.280 4.320 -0.003 0.000 0.207 903 K C 2.231 178.884 176.600 0.088 0.000 1.049 903 K CA 1.559 57.871 56.287 0.042 0.000 0.931 903 K CB -0.230 32.402 32.500 0.220 0.000 0.714 903 K HN 0.230 nan 8.250 nan 0.000 0.440 904 S N 0.385 116.117 115.700 0.054 0.000 2.371 904 S HA -0.063 4.406 4.470 -0.003 0.000 0.224 904 S C 1.981 176.615 174.600 0.058 0.000 1.029 904 S CA 0.927 59.207 58.200 0.133 0.000 0.978 904 S CB -0.182 63.069 63.200 0.085 0.000 0.833 904 S HN 0.511 nan 8.310 nan 0.000 0.466 905 A N 2.809 125.576 122.820 -0.088 0.000 1.948 905 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 905 A C 1.808 179.418 177.584 0.042 0.000 1.177 905 A CA 1.706 53.754 52.037 0.017 0.000 0.636 905 A CB -0.741 18.184 19.000 -0.124 0.000 0.815 905 A HN 0.454 nan 8.150 nan 0.000 0.449 906 N N -1.217 117.403 118.700 -0.132 0.000 2.364 906 N HA -0.142 4.597 4.740 -0.003 0.000 0.183 906 N C 0.892 176.040 175.510 -0.602 0.000 1.022 906 N CA 1.259 54.106 53.050 -0.339 0.000 0.883 906 N CB -0.495 37.686 38.487 -0.511 0.000 0.965 906 N HN 0.691 nan 8.380 nan 0.000 0.438 907 Y N -0.480 119.647 120.300 -0.289 0.000 2.490 907 Y HA 0.093 4.641 4.550 -0.003 0.000 0.281 907 Y C 1.985 177.672 175.900 -0.354 0.000 1.174 907 Y CA -0.232 57.625 58.100 -0.405 0.000 1.295 907 Y CB -0.247 38.088 38.460 -0.207 0.000 1.062 907 Y HN 0.061 nan 8.280 nan 0.000 0.522 908 C N -1.409 117.794 119.300 -0.162 0.000 2.468 908 C HA -0.071 4.388 4.460 -0.003 0.000 0.277 908 C C 0.513 175.436 174.990 -0.112 0.000 1.400 908 C CA 0.644 59.619 59.018 -0.071 0.000 1.770 908 C CB -1.551 26.128 27.740 -0.101 0.000 1.905 908 C HN 0.701 nan 8.230 nan 0.000 0.519 909 H N 1.027 120.005 119.070 -0.154 0.000 2.677 909 H HA -0.142 4.412 4.556 -0.003 0.000 0.321 909 H C 0.615 175.792 175.328 -0.251 0.000 1.171 909 H CA 0.560 56.508 56.048 -0.168 0.000 1.139 909 H CB -1.556 28.150 29.762 -0.094 0.000 1.515 909 H HN 0.646 nan 8.280 nan 0.000 0.423 910 T N -2.210 112.127 114.554 -0.361 0.000 2.884 910 T HA 0.802 5.151 4.350 -0.003 0.000 0.277 910 T C 0.667 175.200 174.700 -0.278 0.000 0.976 910 T CA -0.204 61.644 62.100 -0.421 0.000 0.956 910 T CB 2.732 71.059 68.868 -0.902 0.000 1.113 910 T HN 0.568 nan 8.240 nan 0.000 0.554 911 S N -1.113 114.420 115.700 -0.278 0.000 2.727 911 S HA 0.340 4.808 4.470 -0.003 0.000 0.278 911 S C 0.728 175.021 174.600 -0.512 0.000 1.186 911 S CA -0.923 57.002 58.200 -0.458 0.000 0.836 911 S CB 1.398 64.418 63.200 -0.300 0.000 1.186 911 S HN 0.636 nan 8.310 nan 0.000 0.499 912 Q N 0.036 119.452 119.800 -0.640 0.000 2.119 912 Q HA -0.037 4.301 4.340 -0.003 0.000 0.201 912 Q C 2.129 178.037 176.000 -0.153 0.000 0.972 912 Q CA 1.808 57.401 55.803 -0.351 0.000 0.847 912 Q CB -0.595 27.971 28.738 -0.287 0.000 0.903 912 Q HN 0.868 nan 8.270 nan 0.000 0.433 913 A N 0.097 122.821 122.820 -0.160 0.000 2.067 913 A HA -0.077 4.242 4.320 -0.003 0.000 0.217 913 A C 0.473 178.009 177.584 -0.081 0.000 1.156 913 A CA 1.072 53.049 52.037 -0.099 0.000 0.683 913 A CB 0.207 19.148 19.000 -0.098 0.000 0.808 913 A HN 0.242 nan 8.150 nan 0.000 0.455 914 D N -1.649 118.690 120.400 -0.103 0.000 2.429 914 D HA 0.231 4.870 4.640 -0.003 0.000 0.255 914 D C -2.307 173.937 176.300 -0.094 0.000 1.257 914 D CA -1.458 52.491 54.000 -0.085 0.000 0.890 914 D CB 1.350 42.091 40.800 -0.098 0.000 1.267 914 D HN 0.067 nan 8.370 nan 0.000 0.521 915 P HA 0.109 nan 4.420 nan 0.000 0.249 915 P C 0.201 177.527 177.300 0.044 0.000 1.229 915 P CA -0.033 63.092 63.100 0.042 0.000 0.788 915 P CB 0.552 32.333 31.700 0.135 0.000 1.072 916 I N 0.876 121.447 120.570 0.002 0.000 2.331 916 I HA 0.421 4.589 4.170 -0.003 0.000 0.292 916 I C 1.027 177.127 176.117 -0.029 0.000 0.998 916 I CA -0.462 60.859 61.300 0.036 0.000 1.267 916 I CB 0.894 38.912 38.000 0.031 0.000 1.386 916 I HN -0.129 nan 8.210 nan 0.000 0.476 917 G N 6.492 115.319 108.800 0.045 0.000 2.498 917 G HA2 0.750 4.709 3.960 -0.003 0.000 0.312 917 G HA3 0.750 4.709 3.960 -0.003 0.000 0.312 917 G C -1.123 173.802 174.900 0.043 0.000 1.230 917 G CA -0.600 44.503 45.100 0.004 0.000 0.968 917 G HN 0.423 nan 8.290 nan 0.000 0.481 918 L N 0.765 121.958 121.223 -0.049 0.000 2.334 918 L HA 0.694 5.033 4.340 -0.003 0.000 0.276 918 L C -0.469 176.414 176.870 0.023 0.000 1.014 918 L CA -0.859 53.852 54.840 -0.215 0.000 0.815 918 L CB 2.090 43.606 42.059 -0.904 0.000 1.268 918 L HN 0.393 nan 8.230 nan 0.000 0.428 919 I N 2.354 122.998 120.570 0.123 0.000 2.752 919 I HA 0.426 4.594 4.170 -0.003 0.000 0.295 919 I C -1.343 175.029 176.117 0.424 0.000 1.219 919 I CA -0.515 60.982 61.300 0.328 0.000 1.030 919 I CB 2.350 40.478 38.000 0.213 0.000 1.259 919 I HN 0.481 nan 8.210 nan 0.000 0.423 920 L N 6.704 128.244 121.223 0.529 0.000 2.344 920 L HA 0.555 4.893 4.340 -0.003 0.000 0.272 920 L C -1.020 176.120 176.870 0.450 0.000 1.035 920 L CA -0.811 54.315 54.840 0.477 0.000 0.807 920 L CB 1.741 44.070 42.059 0.449 0.000 1.237 920 L HN 0.444 nan 8.230 nan 0.000 0.442 921 L N 1.590 122.995 121.223 0.304 0.000 2.343 921 L HA 0.631 4.969 4.340 -0.003 0.000 0.278 921 L C -0.057 176.878 176.870 0.108 0.000 0.996 921 L CA -0.302 54.608 54.840 0.118 0.000 0.831 921 L CB 1.744 43.831 42.059 0.048 0.000 1.232 921 L HN 0.676 nan 8.230 nan 0.000 0.413 922 G N 1.706 110.536 108.800 0.050 0.000 2.481 922 G HA2 0.404 4.362 3.960 -0.003 0.000 0.315 922 G HA3 0.404 4.362 3.960 -0.003 0.000 0.315 922 G C -1.358 173.407 174.900 -0.224 0.000 1.231 922 G CA -0.379 44.684 45.100 -0.061 0.000 0.968 922 G HN 0.529 nan 8.290 nan 0.000 0.482 923 E N 0.377 120.409 120.200 -0.281 0.000 2.194 923 E HA 0.377 4.725 4.350 -0.003 0.000 0.284 923 E C -0.727 175.642 176.600 -0.385 0.000 1.035 923 E CA -0.514 55.704 56.400 -0.304 0.000 0.836 923 E CB 1.495 31.017 29.700 -0.296 0.000 1.070 923 E HN 0.349 nan 8.360 nan 0.000 0.401 924 V N 3.229 122.916 119.914 -0.379 0.000 2.487 924 V HA 0.668 4.786 4.120 -0.003 0.000 0.298 924 V C -0.520 175.456 176.094 -0.197 0.000 1.028 924 V CA -0.451 61.618 62.300 -0.386 0.000 0.860 924 V CB 1.326 32.680 31.823 -0.781 0.000 0.991 924 V HN 0.746 nan 8.190 nan 0.000 0.427 925 A N 6.558 129.341 122.820 -0.063 0.000 2.671 925 A HA 0.492 4.810 4.320 -0.003 0.000 0.306 925 A C 0.765 178.288 177.584 -0.101 0.000 1.473 925 A CA -0.243 51.769 52.037 -0.041 0.000 1.155 925 A CB -0.269 18.749 19.000 0.030 0.000 1.123 925 A HN 1.051 nan 8.150 nan 0.000 0.545 926 L N 2.618 123.774 121.223 -0.111 0.000 2.162 926 L HA 0.164 4.503 4.340 -0.003 0.000 0.205 926 L C 2.063 178.920 176.870 -0.022 0.000 1.086 926 L CA 0.894 55.704 54.840 -0.050 0.000 0.778 926 L CB -0.914 41.120 42.059 -0.042 0.000 0.928 926 L HN 0.925 nan 8.230 nan 0.000 0.446 927 G N 0.746 109.411 108.800 -0.225 0.000 2.596 927 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.295 927 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.295 927 G C -0.009 174.875 174.900 -0.028 0.000 1.240 927 G CA 0.059 44.890 45.100 -0.447 0.000 0.985 927 G HN 0.359 nan 8.290 nan 0.000 0.555 928 N N 1.744 120.698 118.700 0.423 0.000 2.401 928 N HA 0.401 5.139 4.740 -0.003 0.000 0.255 928 N C 0.423 176.035 175.510 0.170 0.000 1.110 928 N CA 0.270 53.489 53.050 0.280 0.000 0.949 928 N CB 0.658 39.272 38.487 0.211 0.000 1.110 928 N HN 0.480 nan 8.380 nan 0.000 0.490 929 M N 1.843 121.539 119.600 0.160 0.000 2.216 929 M HA 0.131 4.610 4.480 -0.003 0.000 0.356 929 M C -0.243 176.164 176.300 0.178 0.000 1.205 929 M CA -0.555 54.837 55.300 0.153 0.000 1.122 929 M CB 0.719 33.403 32.600 0.140 0.000 1.571 929 M HN 0.344 nan 8.290 nan 0.000 0.464 930 Y N 3.809 124.117 120.300 0.013 0.000 2.595 930 Y HA 0.214 4.762 4.550 -0.003 0.000 0.347 930 Y C -0.371 175.515 175.900 -0.024 0.000 1.025 930 Y CA -1.209 56.889 58.100 -0.005 0.000 1.295 930 Y CB 0.083 38.537 38.460 -0.009 0.000 1.147 930 Y HN 0.582 nan 8.280 nan 0.000 0.515 931 E N 7.229 127.391 120.200 -0.064 0.000 2.257 931 E HA 0.289 4.637 4.350 -0.003 0.000 0.278 931 E C -0.882 175.539 176.600 -0.298 0.000 1.049 931 E CA -0.164 56.134 56.400 -0.170 0.000 0.876 931 E CB 1.374 31.038 29.700 -0.060 0.000 1.035 931 E HN 0.587 nan 8.360 nan 0.000 0.419 932 L N 2.404 123.450 121.223 -0.295 0.000 2.370 932 L HA 0.347 4.686 4.340 -0.003 0.000 0.266 932 L C 0.931 177.764 176.870 -0.061 0.000 1.002 932 L CA -0.756 53.961 54.840 -0.204 0.000 0.818 932 L CB 1.845 43.805 42.059 -0.165 0.000 1.325 932 L HN 0.434 nan 8.230 nan 0.000 0.418 933 K N 0.819 121.216 120.400 -0.005 0.000 2.360 933 K HA 0.185 4.504 4.320 -0.003 0.000 0.196 933 K C -0.153 176.487 176.600 0.067 0.000 1.049 933 K CA 0.056 56.358 56.287 0.025 0.000 1.049 933 K CB 0.474 32.975 32.500 0.002 0.000 0.881 933 K HN 0.684 nan 8.250 nan 0.000 0.542 934 N N -0.001 118.751 118.700 0.086 0.000 2.571 934 N HA 0.387 5.125 4.740 -0.003 0.000 0.273 934 N C -1.002 174.515 175.510 0.012 0.000 1.340 934 N CA -0.770 52.306 53.050 0.042 0.000 0.789 934 N CB 1.420 39.904 38.487 -0.005 0.000 1.514 934 N HN -0.182 nan 8.380 nan 0.000 0.499 935 A N 0.149 122.849 122.820 -0.199 0.000 2.492 935 A HA 0.386 4.704 4.320 -0.003 0.000 0.236 935 A C 0.106 177.479 177.584 -0.352 0.000 1.078 935 A CA 0.173 51.903 52.037 -0.513 0.000 0.773 935 A CB -0.013 18.700 19.000 -0.478 0.000 1.023 935 A HN 0.680 nan 8.150 nan 0.000 0.504 936 S N 0.090 115.529 115.700 -0.434 0.000 2.481 936 S HA 0.266 4.734 4.470 -0.003 0.000 0.262 936 S C -0.940 173.573 174.600 -0.145 0.000 1.061 936 S CA -0.684 57.400 58.200 -0.194 0.000 1.039 936 S CB -0.023 63.212 63.200 0.058 0.000 1.170 936 S HN 0.688 nan 8.310 nan 0.000 0.437 937 H N 4.748 123.862 119.070 0.073 0.000 3.680 937 H HA 0.215 4.769 4.556 -0.003 0.000 0.204 937 H C 0.662 176.058 175.328 0.114 0.000 1.738 937 H CA 0.115 56.227 56.048 0.106 0.000 1.409 937 H CB -0.903 28.904 29.762 0.076 0.000 1.730 937 H HN 0.545 nan 8.280 nan 0.000 0.684 938 I N 0.906 121.598 120.570 0.203 0.000 2.845 938 I HA -0.195 3.974 4.170 -0.003 0.000 0.296 938 I C 1.197 177.331 176.117 0.029 0.000 1.216 938 I CA 0.840 62.201 61.300 0.102 0.000 1.438 938 I CB 0.626 38.669 38.000 0.072 0.000 1.342 938 I HN 0.357 nan 8.210 nan 0.000 0.577 939 T N 4.091 118.627 114.554 -0.031 0.000 3.221 939 T HA 0.144 4.493 4.350 -0.003 0.000 0.250 939 T C 0.402 175.031 174.700 -0.119 0.000 0.988 939 T CA -0.076 61.997 62.100 -0.045 0.000 1.163 939 T CB 0.302 69.171 68.868 0.001 0.000 1.098 939 T HN 0.414 nan 8.240 nan 0.000 0.422 940 K N 1.124 121.463 120.400 -0.101 0.000 2.110 940 K HA 0.631 4.949 4.320 -0.003 0.000 0.263 940 K C -1.454 175.045 176.600 -0.169 0.000 0.975 940 K CA -0.772 55.445 56.287 -0.117 0.000 0.895 940 K CB 1.703 34.158 32.500 -0.076 0.000 1.060 940 K HN -0.032 nan 8.250 nan 0.000 0.448 941 L N 3.250 124.363 121.223 -0.184 0.000 2.317 941 L HA 0.406 4.744 4.340 -0.003 0.000 0.281 941 L C -2.407 174.330 176.870 -0.221 0.000 1.024 941 L CA -2.107 52.607 54.840 -0.211 0.000 0.810 941 L CB 0.918 42.873 42.059 -0.174 0.000 1.240 941 L HN 0.437 nan 8.230 nan 0.000 0.427 942 P HA 0.071 nan 4.420 nan 0.000 0.267 942 P C -1.024 176.137 177.300 -0.233 0.000 1.200 942 P CA -0.231 62.669 63.100 -0.332 0.000 0.772 942 P CB 0.269 31.631 31.700 -0.564 0.000 0.855 943 K N 1.911 122.211 120.400 -0.166 0.000 2.484 943 K HA 0.203 4.521 4.320 -0.003 0.000 0.280 943 K C 1.490 178.004 176.600 -0.142 0.000 1.013 943 K CA 1.107 57.320 56.287 -0.124 0.000 1.029 943 K CB -0.639 31.810 32.500 -0.084 0.000 0.902 943 K HN 0.860 nan 8.250 nan 0.000 0.481 944 G N 1.816 110.523 108.800 -0.154 0.000 2.176 944 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.253 944 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.253 944 G C -0.131 174.560 174.900 -0.348 0.000 0.979 944 G CA 0.023 45.014 45.100 -0.181 0.000 0.641 944 G HN 0.419 nan 8.290 nan 0.000 0.530 945 K N -0.196 119.984 120.400 -0.368 0.000 2.164 945 K HA 0.689 5.007 4.320 -0.003 0.000 0.258 945 K C 0.361 176.702 176.600 -0.431 0.000 0.951 945 K CA -0.618 55.462 56.287 -0.344 0.000 0.844 945 K CB 1.242 33.632 32.500 -0.184 0.000 1.099 945 K HN 0.447 nan 8.250 nan 0.000 0.435 946 H N -1.543 117.572 119.070 0.076 0.000 3.046 946 H HA 0.141 4.696 4.556 -0.003 0.000 0.262 946 H C 0.102 175.498 175.328 0.113 0.000 1.044 946 H CA -0.096 56.004 56.048 0.086 0.000 1.209 946 H CB 0.878 30.675 29.762 0.059 0.000 1.507 946 H HN 0.663 nan 8.280 nan 0.000 0.507 947 S N -0.678 115.150 115.700 0.212 0.000 2.636 947 S HA 0.528 4.996 4.470 -0.003 0.000 0.268 947 S C -1.328 173.408 174.600 0.227 0.000 1.159 947 S CA -1.011 57.323 58.200 0.224 0.000 0.815 947 S CB 1.627 64.912 63.200 0.142 0.000 1.130 947 S HN -0.090 nan 8.310 nan 0.000 0.471 948 V N 1.105 121.131 119.914 0.186 0.000 2.667 948 V HA 0.732 4.850 4.120 -0.003 0.000 0.308 948 V C -0.440 175.572 176.094 -0.138 0.000 1.048 948 V CA -0.606 61.720 62.300 0.043 0.000 0.928 948 V CB 1.776 33.614 31.823 0.024 0.000 1.004 948 V HN 0.975 nan 8.190 nan 0.000 0.444 949 K N 2.705 122.957 120.400 -0.246 0.000 2.604 949 K HA 0.582 4.901 4.320 -0.003 0.000 0.247 949 K C -0.060 176.269 176.600 -0.450 0.000 0.956 949 K CA -0.425 55.646 56.287 -0.361 0.000 0.896 949 K CB 1.326 33.700 32.500 -0.210 0.000 1.131 949 K HN 0.893 nan 8.250 nan 0.000 0.440 950 G N 4.912 113.368 108.800 -0.573 0.000 2.358 950 G HA2 0.277 4.235 3.960 -0.003 0.000 0.273 950 G HA3 0.277 4.235 3.960 -0.003 0.000 0.273 950 G C -0.167 174.605 174.900 -0.212 0.000 1.215 950 G CA -0.572 44.292 45.100 -0.393 0.000 0.910 950 G HN 0.548 nan 8.290 nan 0.000 0.467 951 L N 2.491 123.642 121.223 -0.119 0.000 2.331 951 L HA 0.524 4.862 4.340 -0.003 0.000 0.278 951 L C 1.113 177.965 176.870 -0.029 0.000 1.106 951 L CA -0.443 54.353 54.840 -0.073 0.000 0.824 951 L CB 1.091 43.120 42.059 -0.050 0.000 1.142 951 L HN 0.572 nan 8.230 nan 0.000 0.443 952 G N 1.569 110.360 108.800 -0.016 0.000 2.537 952 G HA2 0.377 4.335 3.960 -0.003 0.000 0.323 952 G HA3 0.377 4.335 3.960 -0.003 0.000 0.323 952 G C 0.224 175.109 174.900 -0.025 0.000 1.207 952 G CA -0.580 44.507 45.100 -0.021 0.000 0.976 952 G HN 0.652 nan 8.290 nan 0.000 0.487 953 K N -0.901 119.454 120.400 -0.075 0.000 2.366 953 K HA 0.072 4.390 4.320 -0.003 0.000 0.198 953 K C 0.204 176.799 176.600 -0.009 0.000 1.044 953 K CA 0.846 57.101 56.287 -0.053 0.000 0.973 953 K CB 0.166 32.612 32.500 -0.091 0.000 0.767 953 K HN 0.380 nan 8.250 nan 0.000 0.475 954 T N 0.460 115.029 114.554 0.026 0.000 2.893 954 T HA 0.635 4.984 4.350 -0.003 0.000 0.293 954 T C -1.164 173.668 174.700 0.220 0.000 1.027 954 T CA -0.834 61.349 62.100 0.139 0.000 0.988 954 T CB 2.095 71.104 68.868 0.236 0.000 1.043 954 T HN 0.142 nan 8.240 nan 0.000 0.461 955 A N 3.192 126.121 122.820 0.182 0.000 2.610 955 A HA 0.880 5.198 4.320 -0.003 0.000 0.291 955 A C -3.236 174.446 177.584 0.164 0.000 1.086 955 A CA -1.813 50.341 52.037 0.195 0.000 0.677 955 A CB 1.000 20.099 19.000 0.166 0.000 1.278 955 A HN 0.539 nan 8.150 nan 0.000 0.414 956 P HA 0.142 nan 4.420 nan 0.000 0.268 956 P C -0.827 176.535 177.300 0.104 0.000 1.205 956 P CA 0.161 63.349 63.100 0.147 0.000 0.771 956 P CB 0.403 32.208 31.700 0.175 0.000 0.858 957 D N 4.783 125.231 120.400 0.080 0.000 2.426 957 D HA -0.043 4.595 4.640 -0.003 0.000 0.261 957 D C -1.042 175.286 176.300 0.047 0.000 1.245 957 D CA -1.469 52.565 54.000 0.057 0.000 0.917 957 D CB 0.301 41.128 40.800 0.045 0.000 1.123 957 D HN 0.235 nan 8.370 nan 0.000 0.508 958 P HA -0.122 nan 4.420 nan 0.000 0.226 958 P C 1.139 178.451 177.300 0.021 0.000 1.146 958 P CA 0.721 63.843 63.100 0.037 0.000 0.773 958 P CB 0.285 32.011 31.700 0.043 0.000 0.772 959 T N 0.338 114.904 114.554 0.020 0.000 2.737 959 T HA -0.038 4.310 4.350 -0.003 0.000 0.265 959 T C 1.919 176.622 174.700 0.004 0.000 1.038 959 T CA 1.637 63.745 62.100 0.012 0.000 1.144 959 T CB -0.579 68.298 68.868 0.014 0.000 0.866 959 T HN 0.118 nan 8.240 nan 0.000 0.434 960 A N 1.084 123.907 122.820 0.004 0.000 2.235 960 A HA 0.171 4.490 4.320 -0.003 0.000 0.208 960 A C 1.239 178.805 177.584 -0.029 0.000 1.172 960 A CA 0.223 52.256 52.037 -0.007 0.000 0.786 960 A CB -0.629 18.372 19.000 0.002 0.000 0.804 960 A HN 0.379 nan 8.150 nan 0.000 0.479 961 T N 2.200 116.736 114.554 -0.031 0.000 2.866 961 T HA 0.295 4.643 4.350 -0.003 0.000 0.293 961 T C 0.455 175.115 174.700 -0.067 0.000 1.005 961 T CA 0.830 62.894 62.100 -0.061 0.000 1.162 961 T CB 0.337 69.179 68.868 -0.043 0.000 0.968 961 T HN 0.425 nan 8.240 nan 0.000 0.530 962 T N 2.533 117.027 114.554 -0.100 0.000 2.841 962 T HA 0.625 4.974 4.350 -0.003 0.000 0.276 962 T C 0.128 174.772 174.700 -0.093 0.000 1.003 962 T CA -0.765 61.284 62.100 -0.086 0.000 0.995 962 T CB 1.682 70.496 68.868 -0.089 0.000 1.260 962 T HN 0.480 nan 8.240 nan 0.000 0.581 963 T N 1.579 116.090 114.554 -0.071 0.000 2.907 963 T HA 0.689 5.038 4.350 -0.003 0.000 0.292 963 T C -1.397 173.271 174.700 -0.053 0.000 1.043 963 T CA -0.619 61.445 62.100 -0.060 0.000 1.003 963 T CB 0.899 69.745 68.868 -0.037 0.000 1.084 963 T HN 0.397 nan 8.240 nan 0.000 0.483 964 L N 3.114 124.311 121.223 -0.042 0.000 2.573 964 L HA 0.307 4.646 4.340 -0.003 0.000 0.260 964 L C -0.843 176.027 176.870 0.001 0.000 0.997 964 L CA -0.260 54.568 54.840 -0.019 0.000 0.890 964 L CB 0.931 42.978 42.059 -0.021 0.000 1.179 964 L HN 0.825 nan 8.230 nan 0.000 0.439 965 D N 3.519 123.922 120.400 0.005 0.000 2.800 965 D HA -0.164 4.475 4.640 -0.003 0.000 0.232 965 D C 1.039 177.342 176.300 0.005 0.000 1.137 965 D CA 1.804 55.810 54.000 0.010 0.000 0.718 965 D CB -0.710 40.102 40.800 0.020 0.000 1.084 965 D HN 1.130 nan 8.370 nan 0.000 0.432 966 G N -2.281 106.518 108.800 -0.003 0.000 2.179 966 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.260 966 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.260 966 G C 0.355 175.250 174.900 -0.010 0.000 0.977 966 G CA 0.303 45.401 45.100 -0.003 0.000 0.641 966 G HN 0.948 nan 8.290 nan 0.000 0.533 967 V N 1.230 121.131 119.914 -0.022 0.000 2.435 967 V HA 0.435 4.553 4.120 -0.003 0.000 0.290 967 V C 0.489 176.541 176.094 -0.070 0.000 1.030 967 V CA -0.912 61.362 62.300 -0.042 0.000 0.881 967 V CB 1.736 33.531 31.823 -0.046 0.000 0.983 967 V HN 0.372 nan 8.190 nan 0.000 0.445 968 E N 2.768 122.918 120.200 -0.083 0.000 2.344 968 E HA 0.309 4.658 4.350 -0.003 0.000 0.270 968 E C -1.035 175.463 176.600 -0.170 0.000 1.021 968 E CA -0.237 56.100 56.400 -0.106 0.000 0.887 968 E CB 1.521 31.171 29.700 -0.084 0.000 0.997 968 E HN 0.441 nan 8.360 nan 0.000 0.429 969 V N 5.487 125.269 119.914 -0.221 0.000 2.304 969 V HA 0.184 4.302 4.120 -0.003 0.000 0.278 969 V C -2.223 173.608 176.094 -0.439 0.000 1.018 969 V CA -1.853 60.203 62.300 -0.407 0.000 0.814 969 V CB 1.179 32.747 31.823 -0.425 0.000 1.021 969 V HN 0.556 nan 8.190 nan 0.000 0.440 970 P HA 0.100 nan 4.420 nan 0.000 0.231 970 P C 0.684 177.852 177.300 -0.220 0.000 1.756 970 P CA -0.227 62.755 63.100 -0.196 0.000 0.990 970 P CB -0.159 31.537 31.700 -0.007 0.000 1.973 971 L N -2.259 118.767 121.223 -0.330 0.000 2.627 971 L HA 0.309 4.648 4.340 -0.003 0.000 0.233 971 L C 1.031 177.926 176.870 0.042 0.000 1.144 971 L CA -0.078 54.675 54.840 -0.146 0.000 0.892 971 L CB -1.385 40.557 42.059 -0.195 0.000 1.039 971 L HN -0.053 nan 8.230 nan 0.000 0.442 972 G N 0.101 108.921 108.800 0.034 0.000 2.614 972 G HA2 0.003 3.962 3.960 -0.003 0.000 0.239 972 G HA3 0.003 3.962 3.960 -0.003 0.000 0.239 972 G C -0.127 174.828 174.900 0.092 0.000 1.240 972 G CA -0.465 44.668 45.100 0.055 0.000 0.842 972 G HN 0.317 nan 8.290 nan 0.000 0.584 973 N N -0.199 118.544 118.700 0.072 0.000 2.508 973 N HA 0.115 4.854 4.740 -0.003 0.000 0.264 973 N C 0.893 176.452 175.510 0.080 0.000 1.216 973 N CA 0.278 53.372 53.050 0.073 0.000 0.943 973 N CB 0.928 39.445 38.487 0.050 0.000 1.113 973 N HN 0.545 nan 8.380 nan 0.000 0.447 974 G N 2.519 111.369 108.800 0.083 0.000 2.255 974 G HA2 0.228 4.187 3.960 -0.003 0.000 0.267 974 G HA3 0.228 4.187 3.960 -0.003 0.000 0.267 974 G C 0.010 174.957 174.900 0.079 0.000 1.177 974 G CA 0.080 45.237 45.100 0.094 0.000 1.027 974 G HN 0.427 nan 8.290 nan 0.000 0.437 975 I N 1.338 121.957 120.570 0.083 0.000 2.797 975 I HA 0.354 4.523 4.170 -0.003 0.000 0.307 975 I C 0.592 176.749 176.117 0.067 0.000 1.033 975 I CA -0.683 60.655 61.300 0.063 0.000 1.071 975 I CB 2.255 40.288 38.000 0.055 0.000 1.255 975 I HN 0.465 nan 8.210 nan 0.000 0.445 976 S N 2.376 118.105 115.700 0.048 0.000 2.499 976 S HA 0.450 4.918 4.470 -0.003 0.000 0.275 976 S C 0.157 174.779 174.600 0.037 0.000 1.257 976 S CA -0.739 57.485 58.200 0.040 0.000 1.050 976 S CB 0.242 63.456 63.200 0.024 0.000 0.937 976 S HN 0.726 nan 8.310 nan 0.000 0.490 977 T N 0.006 114.583 114.554 0.038 0.000 2.788 977 T HA 0.484 4.832 4.350 -0.003 0.000 0.287 977 T C 1.466 176.178 174.700 0.021 0.000 1.007 977 T CA -0.281 61.840 62.100 0.034 0.000 1.005 977 T CB 0.685 69.575 68.868 0.036 0.000 1.012 977 T HN 0.625 nan 8.240 nan 0.000 0.530 978 G N 0.098 108.910 108.800 0.020 0.000 2.511 978 G HA2 0.080 4.038 3.960 -0.003 0.000 0.217 978 G HA3 0.080 4.038 3.960 -0.003 0.000 0.217 978 G C 0.692 175.597 174.900 0.009 0.000 1.133 978 G CA -0.081 45.028 45.100 0.014 0.000 0.792 978 G HN 0.974 nan 8.290 nan 0.000 0.539 979 I N 1.097 121.672 120.570 0.008 0.000 2.618 979 I HA 0.096 4.264 4.170 -0.003 0.000 0.284 979 I C 0.962 177.076 176.117 -0.004 0.000 1.146 979 I CA -0.182 61.119 61.300 0.002 0.000 1.425 979 I CB 0.869 38.869 38.000 0.000 0.000 1.383 979 I HN 0.172 nan 8.210 nan 0.000 0.562 980 N N 5.165 123.863 118.700 -0.004 0.000 2.503 980 N HA -0.090 4.648 4.740 -0.003 0.000 0.210 980 N C 0.529 176.034 175.510 -0.008 0.000 1.077 980 N CA 0.222 53.267 53.050 -0.007 0.000 0.855 980 N CB -0.377 38.108 38.487 -0.004 0.000 1.323 980 N HN 0.730 nan 8.380 nan 0.000 0.452 981 D N 0.832 121.230 120.400 -0.004 0.000 2.494 981 D HA -0.003 4.635 4.640 -0.003 0.000 0.249 981 D C -0.291 176.007 176.300 -0.003 0.000 1.223 981 D CA 0.085 54.083 54.000 -0.003 0.000 0.865 981 D CB -0.525 40.275 40.800 -0.000 0.000 0.974 981 D HN 0.124 nan 8.370 nan 0.000 0.491 982 T N -0.992 113.559 114.554 -0.006 0.000 2.859 982 T HA 0.262 4.610 4.350 -0.003 0.000 0.281 982 T C 1.048 175.745 174.700 -0.005 0.000 1.005 982 T CA -0.673 61.426 62.100 -0.002 0.000 1.025 982 T CB 1.323 70.188 68.868 -0.006 0.000 0.977 982 T HN 0.196 nan 8.240 nan 0.000 0.458 983 C N 3.937 123.242 119.300 0.009 0.000 2.485 983 C HA 0.305 4.763 4.460 -0.003 0.000 0.277 983 C C 1.002 175.993 174.990 0.003 0.000 1.376 983 C CA -0.413 58.609 59.018 0.006 0.000 1.759 983 C CB -1.265 26.482 27.740 0.012 0.000 1.970 983 C HN 0.616 nan 8.230 nan 0.000 0.509 984 L N 1.043 122.275 121.223 0.016 0.000 2.395 984 L HA 0.252 4.591 4.340 -0.003 0.000 0.269 984 L C 0.922 177.729 176.870 -0.106 0.000 1.133 984 L CA -0.266 54.576 54.840 0.003 0.000 0.812 984 L CB 0.517 42.619 42.059 0.072 0.000 1.125 984 L HN 0.196 nan 8.230 nan 0.000 0.452 985 L N 1.382 122.461 121.223 -0.241 0.000 2.298 985 L HA 0.114 4.452 4.340 -0.003 0.000 0.209 985 L C -0.330 176.028 176.870 -0.854 0.000 1.084 985 L CA 0.575 55.060 54.840 -0.592 0.000 0.816 985 L CB 0.038 41.580 42.059 -0.862 0.000 0.967 985 L HN 0.439 nan 8.230 nan 0.000 0.460 986 Y N -1.367 118.983 120.300 0.084 0.000 2.576 986 Y HA 0.373 4.922 4.550 -0.003 0.000 0.346 986 Y C 0.018 175.968 175.900 0.083 0.000 1.018 986 Y CA -2.025 56.133 58.100 0.097 0.000 1.050 986 Y CB 0.513 39.059 38.460 0.143 0.000 1.280 986 Y HN -0.161 nan 8.280 nan 0.000 0.474 987 N N 1.599 120.424 118.700 0.209 0.000 2.482 987 N HA 0.180 4.919 4.740 -0.003 0.000 0.260 987 N C -0.853 174.658 175.510 0.001 0.000 1.236 987 N CA -0.038 53.003 53.050 -0.015 0.000 0.938 987 N CB 0.582 38.977 38.487 -0.152 0.000 1.128 987 N HN 0.660 nan 8.380 nan 0.000 0.448 988 E N 0.595 120.668 120.200 -0.211 0.000 2.293 988 E HA 0.345 4.693 4.350 -0.003 0.000 0.270 988 E C -1.239 175.164 176.600 -0.329 0.000 0.879 988 E CA -0.534 55.846 56.400 -0.034 0.000 0.756 988 E CB 1.605 31.396 29.700 0.151 0.000 1.208 988 E HN 0.418 nan 8.360 nan 0.000 0.428 989 Y N 1.368 121.716 120.300 0.080 0.000 2.350 989 Y HA 0.470 5.019 4.550 -0.003 0.000 0.338 989 Y C -0.493 175.374 175.900 -0.054 0.000 0.961 989 Y CA -0.891 57.216 58.100 0.011 0.000 1.100 989 Y CB 1.123 39.634 38.460 0.086 0.000 1.179 989 Y HN 0.323 nan 8.280 nan 0.000 0.454 990 I N 4.127 124.635 120.570 -0.104 0.000 2.498 990 I HA 0.571 4.740 4.170 -0.003 0.000 0.290 990 I C -0.635 175.278 176.117 -0.341 0.000 1.032 990 I CA -0.982 60.081 61.300 -0.394 0.000 1.073 990 I CB 1.893 39.434 38.000 -0.766 0.000 1.251 990 I HN 0.361 nan 8.210 nan 0.000 0.426 991 V N 2.560 122.257 119.914 -0.361 0.000 2.715 991 V HA 0.511 4.630 4.120 -0.003 0.000 0.310 991 V C -0.697 175.090 176.094 -0.511 0.000 1.054 991 V CA -0.408 61.731 62.300 -0.267 0.000 0.928 991 V CB 1.538 33.305 31.823 -0.094 0.000 1.007 991 V HN 0.666 nan 8.190 nan 0.000 0.437 992 Y N 0.727 121.017 120.300 -0.016 0.000 2.607 992 Y HA 0.501 5.049 4.550 -0.003 0.000 0.266 992 Y C 0.519 176.406 175.900 -0.020 0.000 1.178 992 Y CA -0.428 57.663 58.100 -0.014 0.000 1.226 992 Y CB 0.605 39.067 38.460 0.004 0.000 1.144 992 Y HN 0.757 nan 8.280 nan 0.000 0.528 993 D N -0.397 120.015 120.400 0.020 0.000 2.696 993 D HA 0.137 4.775 4.640 -0.003 0.000 0.251 993 D C 0.681 176.938 176.300 -0.072 0.000 1.188 993 D CA -0.165 53.830 54.000 -0.009 0.000 0.876 993 D CB 2.633 43.425 40.800 -0.012 0.000 1.334 993 D HN -0.049 nan 8.370 nan 0.000 0.540 994 V N 3.599 123.492 119.914 -0.035 0.000 2.688 994 V HA -0.199 3.919 4.120 -0.003 0.000 0.256 994 V C 2.097 178.172 176.094 -0.032 0.000 1.084 994 V CA 2.436 64.715 62.300 -0.034 0.000 1.103 994 V CB -0.304 31.509 31.823 -0.017 0.000 0.688 994 V HN 0.695 nan 8.190 nan 0.000 0.480 995 A N -1.713 121.086 122.820 -0.035 0.000 2.208 995 A HA -0.055 4.264 4.320 -0.003 0.000 0.209 995 A C 1.880 179.353 177.584 -0.185 0.000 1.161 995 A CA 0.463 52.510 52.037 0.017 0.000 0.782 995 A CB -0.236 18.881 19.000 0.194 0.000 0.816 995 A HN 0.624 nan 8.150 nan 0.000 0.477 996 Q N -0.524 119.003 119.800 -0.454 0.000 2.444 996 Q HA 0.159 4.497 4.340 -0.003 0.000 0.206 996 Q C 0.032 175.958 176.000 -0.122 0.000 0.948 996 Q CA 0.318 55.747 55.803 -0.624 0.000 0.946 996 Q CB 0.222 28.584 28.738 -0.627 0.000 1.027 996 Q HN 0.468 nan 8.270 nan 0.000 0.513 997 V N -0.817 119.062 119.914 -0.058 0.000 2.789 997 V HA 0.478 4.596 4.120 -0.003 0.000 0.311 997 V C -1.714 174.186 176.094 -0.323 0.000 1.073 997 V CA -0.885 61.300 62.300 -0.192 0.000 0.921 997 V CB 2.204 33.979 31.823 -0.080 0.000 1.009 997 V HN 0.160 nan 8.190 nan 0.000 0.426 998 N N 5.489 123.834 118.700 -0.592 0.000 2.540 998 N HA 0.436 5.175 4.740 -0.003 0.000 0.275 998 N C -0.978 174.336 175.510 -0.327 0.000 1.053 998 N CA -0.668 52.050 53.050 -0.555 0.000 0.876 998 N CB 1.351 39.239 38.487 -0.998 0.000 1.284 998 N HN 0.763 nan 8.380 nan 0.000 0.518 999 L N 3.217 124.332 121.223 -0.181 0.000 2.456 999 L HA 0.116 4.454 4.340 -0.003 0.000 0.272 999 L C 1.347 178.129 176.870 -0.146 0.000 1.189 999 L CA 0.041 54.820 54.840 -0.100 0.000 0.846 999 L CB 0.700 42.742 42.059 -0.028 0.000 1.111 999 L HN 0.519 nan 8.230 nan 0.000 0.475 1000 K N 2.099 122.410 120.400 -0.149 0.000 2.410 1000 K HA 0.238 4.556 4.320 -0.003 0.000 0.204 1000 K C -0.478 175.812 176.600 -0.516 0.000 1.268 1000 K CA 0.688 56.749 56.287 -0.376 0.000 0.896 1000 K CB 0.527 32.770 32.500 -0.428 0.000 1.401 1000 K HN 0.326 nan 8.250 nan 0.000 0.479 1001 Y N -0.083 120.256 120.300 0.065 0.000 2.545 1001 Y HA 0.556 5.105 4.550 -0.003 0.000 0.348 1001 Y C -0.624 175.383 175.900 0.178 0.000 1.002 1001 Y CA -0.970 57.200 58.100 0.116 0.000 1.039 1001 Y CB 2.140 40.650 38.460 0.085 0.000 1.271 1001 Y HN -0.172 nan 8.280 nan 0.000 0.467 1002 L N 3.258 124.720 121.223 0.399 0.000 2.376 1002 L HA 0.639 4.978 4.340 -0.003 0.000 0.275 1002 L C -1.963 175.142 176.870 0.392 0.000 0.987 1002 L CA -0.824 54.227 54.840 0.351 0.000 0.828 1002 L CB 1.021 43.241 42.059 0.268 0.000 1.249 1002 L HN 0.539 nan 8.230 nan 0.000 0.409 1003 L N 4.523 125.925 121.223 0.297 0.000 2.325 1003 L HA 0.486 4.825 4.340 -0.003 0.000 0.278 1003 L C -0.269 176.704 176.870 0.172 0.000 1.023 1003 L CA -0.211 54.763 54.840 0.223 0.000 0.811 1003 L CB 1.599 43.777 42.059 0.199 0.000 1.249 1003 L HN 0.450 nan 8.230 nan 0.000 0.431 1004 K N 2.919 123.415 120.400 0.160 0.000 2.281 1004 K HA 0.631 4.949 4.320 -0.003 0.000 0.272 1004 K C -1.273 175.374 176.600 0.078 0.000 1.048 1004 K CA -0.247 56.120 56.287 0.133 0.000 0.898 1004 K CB 0.468 33.088 32.500 0.200 0.000 1.128 1004 K HN 0.505 nan 8.250 nan 0.000 0.460 1005 L N 3.247 124.522 121.223 0.085 0.000 2.334 1005 L HA 0.494 4.832 4.340 -0.003 0.000 0.272 1005 L C -0.489 176.464 176.870 0.137 0.000 1.020 1005 L CA -1.119 53.758 54.840 0.062 0.000 0.812 1005 L CB 1.611 43.678 42.059 0.013 0.000 1.264 1005 L HN 0.439 nan 8.230 nan 0.000 0.439 1006 K N 2.010 122.455 120.400 0.076 0.000 2.425 1006 K HA 0.411 4.730 4.320 -0.003 0.000 0.259 1006 K C -1.380 175.279 176.600 0.098 0.000 0.978 1006 K CA -0.202 56.163 56.287 0.130 0.000 0.883 1006 K CB 0.506 33.046 32.500 0.067 0.000 1.110 1006 K HN 0.130 nan 8.250 nan 0.000 0.436 1007 F N 3.220 123.116 119.950 -0.089 0.000 2.413 1007 F HA 0.260 4.786 4.527 -0.003 0.000 0.359 1007 F C 0.504 176.247 175.800 -0.095 0.000 1.122 1007 F CA -0.584 57.292 58.000 -0.206 0.000 1.160 1007 F CB 0.525 39.312 39.000 -0.354 0.000 1.146 1007 F HN 0.547 nan 8.300 nan 0.000 0.514 1008 N N 3.605 122.319 118.700 0.023 0.000 2.462 1008 N HA 0.181 4.920 4.740 -0.003 0.000 0.242 1008 N C -1.361 174.182 175.510 0.055 0.000 1.010 1008 N CA -0.319 52.782 53.050 0.084 0.000 0.939 1008 N CB 0.232 38.752 38.487 0.054 0.000 1.127 1008 N HN 0.298 nan 8.380 nan 0.000 0.509 1009 Y N 2.500 122.887 120.300 0.144 0.000 2.335 1009 Y HA 0.183 4.731 4.550 -0.003 0.000 0.331 1009 Y C 0.672 176.631 175.900 0.100 0.000 1.094 1009 Y CA -0.369 57.824 58.100 0.155 0.000 1.253 1009 Y CB 0.809 39.344 38.460 0.124 0.000 1.203 1009 Y HN 0.255 nan 8.280 nan 0.000 0.508 1010 K N 3.323 123.843 120.400 0.200 0.000 2.416 1010 K HA 0.191 4.509 4.320 -0.003 0.000 0.283 1010 K C -0.031 176.648 176.600 0.131 0.000 1.037 1010 K CA -0.041 56.317 56.287 0.119 0.000 0.995 1010 K CB 0.027 32.568 32.500 0.069 0.000 0.938 1010 K HN 0.677 nan 8.250 nan 0.000 0.475 1011 T N 0.000 114.610 114.554 0.093 0.000 3.816 1011 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 1011 T CA 0.000 62.145 62.100 0.074 0.000 1.349 1011 T CB 0.000 68.909 68.868 0.069 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658