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 1a26_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 DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 662 K HA 0.000 nan 4.320 nan 0.000 0.191 662 K C 0.000 176.593 176.600 -0.012 0.000 0.988 662 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 662 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 663 S N 0.517 116.207 115.700 -0.015 0.000 2.549 663 S HA 0.168 4.636 4.470 -0.003 0.000 0.279 663 S C 0.451 175.032 174.600 -0.031 0.000 1.321 663 S CA 0.271 58.456 58.200 -0.026 0.000 1.054 663 S CB 0.340 63.524 63.200 -0.027 0.000 0.899 663 S HN 0.420 nan 8.310 nan 0.000 0.497 664 K N 2.709 123.082 120.400 -0.045 0.000 2.358 664 K HA 0.219 4.538 4.320 -0.003 0.000 0.197 664 K C -0.507 176.051 176.600 -0.070 0.000 1.025 664 K CA -0.208 56.052 56.287 -0.045 0.000 1.104 664 K CB 0.194 32.673 32.500 -0.036 0.000 0.855 664 K HN 0.341 nan 8.250 nan 0.000 0.531 665 L N 0.732 121.895 121.223 -0.100 0.000 2.431 665 L HA 0.345 4.683 4.340 -0.003 0.000 0.260 665 L C 0.428 177.260 176.870 -0.063 0.000 1.098 665 L CA -0.605 54.155 54.840 -0.133 0.000 0.800 665 L CB 0.516 42.439 42.059 -0.228 0.000 1.210 665 L HN -0.001 nan 8.230 nan 0.000 0.465 666 A N 0.851 123.648 122.820 -0.038 0.000 2.386 666 A HA 0.236 4.555 4.320 -0.003 0.000 0.248 666 A C 1.213 178.812 177.584 0.025 0.000 1.082 666 A CA -0.162 51.881 52.037 0.009 0.000 0.789 666 A CB 0.003 19.029 19.000 0.044 0.000 1.025 666 A HN 0.824 nan 8.150 nan 0.000 0.490 667 K N 1.581 122.001 120.400 0.034 0.000 2.001 667 K HA -0.145 4.174 4.320 -0.003 0.000 0.214 667 K C -0.835 175.811 176.600 0.076 0.000 1.050 667 K CA 2.161 58.473 56.287 0.042 0.000 0.934 667 K CB -0.918 31.604 32.500 0.037 0.000 0.718 667 K HN 0.642 nan 8.250 nan 0.000 0.443 668 P HA -0.186 nan 4.420 nan 0.000 0.217 668 P C 1.243 178.700 177.300 0.262 0.000 1.148 668 P CA 1.502 64.736 63.100 0.222 0.000 0.828 668 P CB -0.111 31.737 31.700 0.248 0.000 0.783 669 I N -0.599 120.084 120.570 0.188 0.000 2.353 669 I HA -0.184 3.984 4.170 -0.003 0.000 0.248 669 I C 2.814 178.929 176.117 -0.005 0.000 1.119 669 I CA 1.166 62.485 61.300 0.033 0.000 1.417 669 I CB -0.643 37.357 38.000 -0.001 0.000 1.078 669 I HN -0.032 nan 8.210 nan 0.000 0.421 670 Q N 0.744 120.552 119.800 0.014 0.000 2.020 670 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 670 Q C 1.794 177.816 176.000 0.036 0.000 0.982 670 Q CA 1.681 57.493 55.803 0.016 0.000 0.838 670 Q CB -0.099 28.646 28.738 0.012 0.000 0.899 670 Q HN 0.446 nan 8.270 nan 0.000 0.423 671 D N 0.616 121.044 120.400 0.048 0.000 2.144 671 D HA -0.154 4.485 4.640 -0.003 0.000 0.199 671 D C 1.833 178.154 176.300 0.034 0.000 0.984 671 D CA 0.685 54.715 54.000 0.050 0.000 0.834 671 D CB -0.201 40.640 40.800 0.068 0.000 0.955 671 D HN 0.112 nan 8.370 nan 0.000 0.465 672 L N 0.707 121.932 121.223 0.003 0.000 2.017 672 L HA -0.134 4.205 4.340 -0.003 0.000 0.208 672 L C 1.942 178.791 176.870 -0.034 0.000 1.073 672 L CA 1.428 56.220 54.840 -0.081 0.000 0.745 672 L CB -0.510 41.361 42.059 -0.315 0.000 0.894 672 L HN -0.078 nan 8.230 nan 0.000 0.432 673 I N 0.011 120.601 120.570 0.032 0.000 2.163 673 I HA -0.299 3.869 4.170 -0.003 0.000 0.243 673 I C 2.502 178.739 176.117 0.200 0.000 1.085 673 I CA 1.490 62.884 61.300 0.156 0.000 1.347 673 I CB -1.307 36.819 38.000 0.211 0.000 1.044 673 I HN 0.368 nan 8.210 nan 0.000 0.408 674 K N 0.213 120.690 120.400 0.129 0.000 2.032 674 K HA -0.225 4.093 4.320 -0.003 0.000 0.209 674 K C 2.176 178.840 176.600 0.107 0.000 1.048 674 K CA 1.707 58.066 56.287 0.120 0.000 0.927 674 K CB -0.273 32.270 32.500 0.070 0.000 0.712 674 K HN 0.262 nan 8.250 nan 0.000 0.441 675 M N 1.383 121.016 119.600 0.056 0.000 2.080 675 M HA -0.156 4.322 4.480 -0.003 0.000 0.260 675 M C 2.110 178.413 176.300 0.004 0.000 1.068 675 M CA 1.702 57.014 55.300 0.021 0.000 1.109 675 M CB -0.177 32.415 32.600 -0.014 0.000 1.342 675 M HN 0.255 nan 8.290 nan 0.000 0.405 676 I N -2.861 117.688 120.570 -0.036 0.000 2.830 676 I HA -0.100 4.069 4.170 -0.003 0.000 0.263 676 I C 0.681 176.685 176.117 -0.189 0.000 1.230 676 I CA 1.055 62.278 61.300 -0.129 0.000 1.480 676 I CB -0.452 37.414 38.000 -0.224 0.000 1.095 676 I HN 0.126 nan 8.210 nan 0.000 0.455 677 F N 1.559 121.535 119.950 0.044 0.000 2.641 677 F HA 0.290 4.815 4.527 -0.003 0.000 0.302 677 F C 0.496 176.324 175.800 0.046 0.000 1.098 677 F CA -0.867 57.161 58.000 0.046 0.000 1.318 677 F CB -0.290 38.727 39.000 0.029 0.000 1.035 677 F HN 0.043 nan 8.300 nan 0.000 0.551 678 D N 0.246 120.751 120.400 0.174 0.000 2.412 678 D HA 0.019 4.658 4.640 -0.003 0.000 0.257 678 D C 1.254 177.629 176.300 0.125 0.000 1.217 678 D CA 0.336 54.409 54.000 0.122 0.000 0.897 678 D CB 1.218 42.060 40.800 0.070 0.000 1.132 678 D HN -0.024 nan 8.370 nan 0.000 0.493 679 V N 3.948 123.941 119.914 0.132 0.000 2.515 679 V HA -0.161 3.957 4.120 -0.003 0.000 0.250 679 V C 2.196 178.341 176.094 0.085 0.000 1.058 679 V CA 1.626 64.015 62.300 0.148 0.000 1.064 679 V CB -0.574 31.352 31.823 0.171 0.000 0.675 679 V HN 0.702 nan 8.190 nan 0.000 0.461 680 E N 0.072 120.304 120.200 0.054 0.000 2.150 680 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 680 E C 2.321 178.921 176.600 0.001 0.000 0.985 680 E CA 1.274 57.686 56.400 0.019 0.000 0.814 680 E CB 0.011 29.718 29.700 0.012 0.000 0.752 680 E HN 0.576 nan 8.360 nan 0.000 0.466 681 S N 0.285 115.992 115.700 0.011 0.000 2.383 681 S HA -0.097 4.371 4.470 -0.003 0.000 0.227 681 S C 1.871 176.464 174.600 -0.012 0.000 1.026 681 S CA 0.984 59.178 58.200 -0.010 0.000 0.981 681 S CB -0.081 63.119 63.200 0.000 0.000 0.818 681 S HN 0.314 nan 8.310 nan 0.000 0.472 682 M N 1.112 120.724 119.600 0.020 0.000 2.159 682 M HA -0.132 4.347 4.480 -0.003 0.000 0.263 682 M C 2.048 178.331 176.300 -0.027 0.000 1.063 682 M CA 1.376 56.686 55.300 0.016 0.000 1.110 682 M CB -0.474 32.161 32.600 0.058 0.000 1.374 682 M HN 0.187 nan 8.290 nan 0.000 0.411 683 K N 0.543 120.921 120.400 -0.037 0.000 2.001 683 K HA -0.150 4.169 4.320 -0.003 0.000 0.208 683 K C 2.056 178.605 176.600 -0.084 0.000 1.048 683 K CA 1.220 57.470 56.287 -0.063 0.000 0.932 683 K CB -0.281 32.188 32.500 -0.052 0.000 0.715 683 K HN 0.243 nan 8.250 nan 0.000 0.437 684 K N 1.273 121.622 120.400 -0.085 0.000 2.074 684 K HA -0.206 4.112 4.320 -0.003 0.000 0.209 684 K C 2.124 178.611 176.600 -0.189 0.000 1.048 684 K CA 1.546 57.762 56.287 -0.118 0.000 0.926 684 K CB -0.177 32.263 32.500 -0.101 0.000 0.713 684 K HN 0.138 nan 8.250 nan 0.000 0.444 685 A N 1.058 123.763 122.820 -0.191 0.000 1.908 685 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 685 A C 2.159 179.497 177.584 -0.409 0.000 1.181 685 A CA 1.938 53.767 52.037 -0.346 0.000 0.627 685 A CB -0.504 18.392 19.000 -0.173 0.000 0.818 685 A HN 0.425 nan 8.150 nan 0.000 0.445 686 M N -0.864 118.664 119.600 -0.120 0.000 2.229 686 M HA -0.101 4.377 4.480 -0.003 0.000 0.264 686 M C 1.980 178.231 176.300 -0.081 0.000 1.063 686 M CA 1.004 56.306 55.300 0.005 0.000 1.114 686 M CB -0.209 32.381 32.600 -0.016 0.000 1.387 686 M HN 0.258 nan 8.290 nan 0.000 0.420 687 V N 0.085 119.914 119.914 -0.142 0.000 2.453 687 V HA -0.215 3.903 4.120 -0.003 0.000 0.247 687 V C 1.933 177.929 176.094 -0.162 0.000 1.048 687 V CA 1.720 63.936 62.300 -0.139 0.000 1.049 687 V CB -0.573 31.176 31.823 -0.123 0.000 0.672 687 V HN 0.459 nan 8.190 nan 0.000 0.457 688 E N -0.350 119.691 120.200 -0.265 0.000 2.153 688 E HA -0.187 4.162 4.350 -0.003 0.000 0.194 688 E C 1.829 178.294 176.600 -0.226 0.000 0.988 688 E CA 1.225 57.443 56.400 -0.303 0.000 0.811 688 E CB -0.120 29.298 29.700 -0.471 0.000 0.746 688 E HN 0.579 nan 8.360 nan 0.000 0.466 689 F N 0.739 120.630 119.950 -0.099 0.000 2.802 689 F HA 0.055 4.580 4.527 -0.003 0.000 0.300 689 F C 0.430 176.160 175.800 -0.116 0.000 1.168 689 F CA 0.556 58.503 58.000 -0.088 0.000 1.433 689 F CB -0.208 38.723 39.000 -0.115 0.000 1.115 689 F HN -0.074 nan 8.300 nan 0.000 0.582 690 E N -0.316 119.876 120.200 -0.013 0.000 2.694 690 E HA -0.197 4.151 4.350 -0.003 0.000 0.272 690 E C -0.228 176.128 176.600 -0.407 0.000 1.040 690 E CA -0.115 56.184 56.400 -0.169 0.000 0.809 690 E CB -1.629 28.009 29.700 -0.102 0.000 1.389 690 E HN 0.113 nan 8.360 nan 0.000 0.413 691 I N 1.055 121.418 120.570 -0.345 0.000 2.638 691 I HA 0.078 4.247 4.170 -0.003 0.000 0.286 691 I C 0.941 176.898 176.117 -0.265 0.000 1.088 691 I CA 0.052 61.107 61.300 -0.408 0.000 1.397 691 I CB 0.446 38.294 38.000 -0.253 0.000 1.414 691 I HN -0.027 nan 8.210 nan 0.000 0.566 692 D N 5.603 125.866 120.400 -0.228 0.000 2.422 692 D HA 0.148 4.787 4.640 -0.003 0.000 0.227 692 D C 1.147 177.375 176.300 -0.119 0.000 1.190 692 D CA -0.131 53.780 54.000 -0.149 0.000 0.905 692 D CB 0.572 41.306 40.800 -0.111 0.000 1.034 692 D HN 0.401 nan 8.370 nan 0.000 0.507 693 L N 2.485 123.643 121.223 -0.109 0.000 2.265 693 L HA -0.202 4.136 4.340 -0.003 0.000 0.215 693 L C 1.941 178.766 176.870 -0.076 0.000 1.117 693 L CA 0.884 55.667 54.840 -0.095 0.000 0.782 693 L CB 0.022 42.029 42.059 -0.087 0.000 0.914 693 L HN 0.361 nan 8.230 nan 0.000 0.441 694 Q N -0.105 119.656 119.800 -0.066 0.000 2.187 694 Q HA -0.105 4.234 4.340 -0.003 0.000 0.199 694 Q C 1.986 177.959 176.000 -0.045 0.000 0.957 694 Q CA 1.303 57.077 55.803 -0.049 0.000 0.857 694 Q CB 0.197 28.910 28.738 -0.041 0.000 0.929 694 Q HN 0.328 nan 8.270 nan 0.000 0.453 695 K N -1.429 118.941 120.400 -0.051 0.000 2.334 695 K HA 0.207 4.525 4.320 -0.003 0.000 0.195 695 K C 0.186 176.755 176.600 -0.051 0.000 1.045 695 K CA 0.187 56.449 56.287 -0.042 0.000 1.004 695 K CB 0.687 33.167 32.500 -0.033 0.000 0.837 695 K HN 0.135 nan 8.250 nan 0.000 0.510 696 M N 2.663 122.221 119.600 -0.071 0.000 2.126 696 M HA 0.241 4.720 4.480 -0.003 0.000 0.217 696 M C -2.732 173.509 176.300 -0.099 0.000 0.873 696 M CA -1.970 53.280 55.300 -0.084 0.000 0.707 696 M CB 1.365 33.905 32.600 -0.100 0.000 1.515 696 M HN -0.163 nan 8.290 nan 0.000 0.369 697 P HA 0.062 nan 4.420 nan 0.000 0.271 697 P C 0.963 178.157 177.300 -0.178 0.000 1.233 697 P CA -0.344 62.688 63.100 -0.114 0.000 0.789 697 P CB 1.302 32.955 31.700 -0.078 0.000 0.951 698 L N 0.842 121.899 121.223 -0.276 0.000 2.081 698 L HA -0.166 4.172 4.340 -0.003 0.000 0.212 698 L C 2.514 179.059 176.870 -0.541 0.000 1.080 698 L CA 2.239 56.767 54.840 -0.520 0.000 0.754 698 L CB -1.202 40.335 42.059 -0.870 0.000 0.893 698 L HN 0.585 nan 8.230 nan 0.000 0.433 699 G N -1.214 107.395 108.800 -0.319 0.000 2.776 699 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.209 699 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.209 699 G C 1.575 176.466 174.900 -0.015 0.000 1.145 699 G CA 0.164 45.246 45.100 -0.029 0.000 0.791 699 G HN 0.291 nan 8.290 nan 0.000 0.530 700 K N -0.198 120.161 120.400 -0.067 0.000 2.284 700 K HA 0.228 4.547 4.320 -0.003 0.000 0.198 700 K C 0.766 177.340 176.600 -0.043 0.000 1.048 700 K CA -0.377 55.883 56.287 -0.044 0.000 0.987 700 K CB -0.107 32.359 32.500 -0.055 0.000 0.800 700 K HN 0.194 nan 8.250 nan 0.000 0.486 701 L N 2.600 123.784 121.223 -0.065 0.000 2.737 701 L HA -0.094 4.244 4.340 -0.003 0.000 0.279 701 L C 0.171 177.033 176.870 -0.014 0.000 1.200 701 L CA 0.053 54.862 54.840 -0.052 0.000 0.952 701 L CB 0.145 42.169 42.059 -0.059 0.000 1.240 701 L HN 0.113 nan 8.230 nan 0.000 0.486 702 S N 2.690 118.379 115.700 -0.019 0.000 2.482 702 S HA 0.350 4.819 4.470 -0.003 0.000 0.303 702 S C 0.811 175.412 174.600 0.002 0.000 1.091 702 S CA -0.943 57.257 58.200 -0.001 0.000 1.057 702 S CB 1.776 64.974 63.200 -0.004 0.000 1.031 702 S HN 0.622 nan 8.310 nan 0.000 0.485 703 K N 2.709 123.120 120.400 0.018 0.000 2.103 703 K HA -0.048 4.271 4.320 -0.003 0.000 0.207 703 K C 2.218 178.837 176.600 0.031 0.000 1.048 703 K CA 1.469 57.772 56.287 0.028 0.000 0.930 703 K CB -0.094 32.428 32.500 0.036 0.000 0.716 703 K HN 0.557 nan 8.250 nan 0.000 0.444 704 R N 0.860 121.374 120.500 0.024 0.000 2.073 704 R HA -0.188 4.150 4.340 -0.003 0.000 0.234 704 R C 2.539 178.848 176.300 0.016 0.000 1.134 704 R CA 1.607 57.722 56.100 0.025 0.000 0.952 704 R CB -0.371 29.940 30.300 0.018 0.000 0.850 704 R HN 0.363 nan 8.270 nan 0.000 0.433 705 Q N 1.238 121.035 119.800 -0.006 0.000 2.096 705 Q HA -0.219 4.119 4.340 -0.003 0.000 0.208 705 Q C 2.067 178.037 176.000 -0.050 0.000 0.993 705 Q CA 1.792 57.575 55.803 -0.033 0.000 0.862 705 Q CB -0.140 28.568 28.738 -0.050 0.000 0.915 705 Q HN 0.400 nan 8.270 nan 0.000 0.416 706 I N 0.412 120.953 120.570 -0.049 0.000 2.226 706 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 706 I C 2.574 178.689 176.117 -0.003 0.000 1.100 706 I CA 1.334 62.577 61.300 -0.095 0.000 1.374 706 I CB -0.331 37.623 38.000 -0.077 0.000 1.057 706 I HN 0.320 nan 8.210 nan 0.000 0.413 707 Q N 0.328 120.199 119.800 0.117 0.000 2.061 707 Q HA -0.181 4.157 4.340 -0.003 0.000 0.204 707 Q C 2.475 178.574 176.000 0.166 0.000 0.984 707 Q CA 2.007 57.939 55.803 0.215 0.000 0.846 707 Q CB -0.139 28.679 28.738 0.132 0.000 0.902 707 Q HN 0.409 nan 8.270 nan 0.000 0.421 708 S N 0.607 116.357 115.700 0.083 0.000 2.370 708 S HA -0.208 4.261 4.470 -0.003 0.000 0.226 708 S C 2.038 176.686 174.600 0.081 0.000 1.033 708 S CA 1.025 59.265 58.200 0.066 0.000 1.011 708 S CB -0.366 62.852 63.200 0.029 0.000 0.852 708 S HN 0.519 nan 8.310 nan 0.000 0.457 709 A N 0.633 123.475 122.820 0.037 0.000 1.883 709 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 709 A C 1.918 179.592 177.584 0.150 0.000 1.186 709 A CA 1.627 53.704 52.037 0.067 0.000 0.624 709 A CB -1.022 17.920 19.000 -0.097 0.000 0.822 709 A HN 0.514 nan 8.150 nan 0.000 0.444 710 Y N 0.775 121.130 120.300 0.092 0.000 2.128 710 Y HA -0.179 4.369 4.550 -0.003 0.000 0.284 710 Y C 3.098 179.018 175.900 0.034 0.000 1.154 710 Y CA 1.407 59.541 58.100 0.056 0.000 1.149 710 Y CB -0.715 37.771 38.460 0.043 0.000 0.976 710 Y HN 0.290 nan 8.280 nan 0.000 0.505 711 S N -0.065 115.760 115.700 0.208 0.000 2.370 711 S HA -0.171 4.297 4.470 -0.003 0.000 0.226 711 S C 2.031 176.678 174.600 0.078 0.000 1.033 711 S CA 1.328 59.595 58.200 0.113 0.000 1.011 711 S CB -0.399 62.853 63.200 0.086 0.000 0.852 711 S HN 0.295 nan 8.310 nan 0.000 0.457 712 I N 1.575 122.200 120.570 0.092 0.000 2.179 712 I HA -0.147 4.022 4.170 -0.003 0.000 0.242 712 I C 2.181 178.290 176.117 -0.013 0.000 1.088 712 I CA 1.341 62.678 61.300 0.062 0.000 1.357 712 I CB -1.261 36.826 38.000 0.145 0.000 1.051 712 I HN 0.295 nan 8.210 nan 0.000 0.409 713 L N 0.529 121.734 121.223 -0.030 0.000 2.131 713 L HA -0.229 4.110 4.340 -0.003 0.000 0.210 713 L C 2.421 179.253 176.870 -0.064 0.000 1.092 713 L CA 1.179 55.940 54.840 -0.132 0.000 0.759 713 L CB -0.720 41.257 42.059 -0.136 0.000 0.903 713 L HN 0.346 nan 8.230 nan 0.000 0.435 714 N N 0.627 119.329 118.700 0.003 0.000 2.080 714 N HA -0.199 4.540 4.740 -0.003 0.000 0.189 714 N C 1.733 177.234 175.510 -0.015 0.000 1.036 714 N CA 1.629 54.680 53.050 0.003 0.000 0.846 714 N CB 0.016 38.521 38.487 0.030 0.000 1.015 714 N HN 0.306 nan 8.380 nan 0.000 0.423 715 E N -0.256 119.939 120.200 -0.008 0.000 2.051 715 E HA -0.137 4.212 4.350 -0.003 0.000 0.192 715 E C 1.912 178.494 176.600 -0.030 0.000 0.991 715 E CA 1.037 57.429 56.400 -0.012 0.000 0.799 715 E CB -0.219 29.480 29.700 -0.002 0.000 0.748 715 E HN 0.132 nan 8.360 nan 0.000 0.449 716 V N 1.570 121.453 119.914 -0.052 0.000 2.407 716 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 716 V C 2.429 178.485 176.094 -0.064 0.000 1.055 716 V CA 1.878 64.138 62.300 -0.068 0.000 1.049 716 V CB -0.131 31.624 31.823 -0.114 0.000 0.662 716 V HN 0.321 nan 8.190 nan 0.000 0.455 717 Q N -0.830 118.928 119.800 -0.070 0.000 2.084 717 Q HA -0.245 4.094 4.340 -0.003 0.000 0.202 717 Q C 2.229 178.204 176.000 -0.041 0.000 0.978 717 Q CA 1.827 57.592 55.803 -0.063 0.000 0.844 717 Q CB -0.336 28.358 28.738 -0.073 0.000 0.898 717 Q HN 0.618 nan 8.270 nan 0.000 0.426 718 Q N -0.063 119.717 119.800 -0.033 0.000 2.084 718 Q HA -0.093 4.245 4.340 -0.003 0.000 0.202 718 Q C 1.964 177.954 176.000 -0.017 0.000 0.978 718 Q CA 1.645 57.435 55.803 -0.020 0.000 0.844 718 Q CB -0.361 28.368 28.738 -0.014 0.000 0.898 718 Q HN 0.485 nan 8.270 nan 0.000 0.426 719 A N -0.106 122.702 122.820 -0.020 0.000 1.902 719 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 719 A C 2.349 179.923 177.584 -0.017 0.000 1.181 719 A CA 1.591 53.617 52.037 -0.017 0.000 0.623 719 A CB -0.598 18.390 19.000 -0.019 0.000 0.818 719 A HN 0.232 nan 8.150 nan 0.000 0.443 720 V N -0.121 119.780 119.914 -0.022 0.000 2.515 720 V HA -0.164 3.954 4.120 -0.003 0.000 0.250 720 V C 2.652 178.739 176.094 -0.013 0.000 1.058 720 V CA 2.149 64.437 62.300 -0.019 0.000 1.064 720 V CB -0.556 31.253 31.823 -0.025 0.000 0.675 720 V HN 0.544 nan 8.190 nan 0.000 0.461 721 S N 0.155 115.847 115.700 -0.013 0.000 2.395 721 S HA -0.110 4.359 4.470 -0.003 0.000 0.225 721 S C 1.347 175.946 174.600 -0.002 0.000 1.027 721 S CA 1.224 59.420 58.200 -0.006 0.000 0.965 721 S CB -0.193 63.004 63.200 -0.005 0.000 0.812 721 S HN 0.613 nan 8.310 nan 0.000 0.482 722 D N 0.413 120.811 120.400 -0.003 0.000 2.340 722 D HA 0.313 4.951 4.640 -0.003 0.000 0.217 722 D C 0.968 177.267 176.300 -0.002 0.000 1.081 722 D CA 0.308 54.308 54.000 -0.001 0.000 0.842 722 D CB -0.041 40.758 40.800 -0.001 0.000 0.934 722 D HN 0.349 nan 8.370 nan 0.000 0.511 723 G N 0.677 109.475 108.800 -0.004 0.000 2.314 723 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.292 723 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.292 723 G C 0.702 175.600 174.900 -0.004 0.000 1.059 723 G CA -0.039 45.059 45.100 -0.004 0.000 0.982 723 G HN 0.535 nan 8.290 nan 0.000 0.505 724 G N -0.440 108.357 108.800 -0.006 0.000 2.616 724 G HA2 0.553 4.511 3.960 -0.003 0.000 0.268 724 G HA3 0.553 4.511 3.960 -0.003 0.000 0.268 724 G C 0.690 175.587 174.900 -0.005 0.000 1.213 724 G CA 0.435 45.532 45.100 -0.005 0.000 0.926 724 G HN 0.864 nan 8.290 nan 0.000 0.523 725 S N -0.766 114.932 115.700 -0.004 0.000 2.558 725 S HA 0.006 4.474 4.470 -0.003 0.000 0.287 725 S C 1.401 175.999 174.600 -0.005 0.000 1.321 725 S CA -0.011 58.187 58.200 -0.003 0.000 1.048 725 S CB 0.929 64.128 63.200 -0.002 0.000 0.844 725 S HN 0.670 nan 8.310 nan 0.000 0.512 726 E N 1.760 121.957 120.200 -0.005 0.000 2.150 726 E HA -0.076 4.272 4.350 -0.003 0.000 0.193 726 E C 2.034 178.632 176.600 -0.004 0.000 0.985 726 E CA 1.095 57.492 56.400 -0.006 0.000 0.814 726 E CB -0.047 29.649 29.700 -0.007 0.000 0.752 726 E HN 0.537 nan 8.360 nan 0.000 0.466 727 S N 0.428 116.127 115.700 -0.001 0.000 2.359 727 S HA -0.268 4.201 4.470 -0.003 0.000 0.224 727 S C 1.951 176.553 174.600 0.003 0.000 1.035 727 S CA 1.494 59.695 58.200 0.002 0.000 1.018 727 S CB -0.312 62.890 63.200 0.003 0.000 0.876 727 S HN 0.246 nan 8.310 nan 0.000 0.448 728 Q N 1.371 121.171 119.800 0.000 0.000 2.061 728 Q HA -0.041 4.298 4.340 -0.003 0.000 0.204 728 Q C 1.865 177.862 176.000 -0.004 0.000 0.984 728 Q CA 1.690 57.492 55.803 -0.001 0.000 0.846 728 Q CB -0.529 28.208 28.738 -0.003 0.000 0.902 728 Q HN 0.603 nan 8.270 nan 0.000 0.421 729 I N 0.041 120.606 120.570 -0.009 0.000 2.361 729 I HA -0.209 3.960 4.170 -0.003 0.000 0.251 729 I C 2.075 178.187 176.117 -0.007 0.000 1.133 729 I CA 0.597 61.888 61.300 -0.016 0.000 1.413 729 I CB -0.302 37.687 38.000 -0.018 0.000 1.073 729 I HN 0.303 nan 8.210 nan 0.000 0.424 730 L N 0.992 122.217 121.223 0.003 0.000 2.072 730 L HA -0.186 4.153 4.340 -0.003 0.000 0.205 730 L C 2.012 178.899 176.870 0.028 0.000 1.079 730 L CA 2.017 56.867 54.840 0.017 0.000 0.752 730 L CB -0.668 41.400 42.059 0.014 0.000 0.906 730 L HN 0.164 nan 8.230 nan 0.000 0.436 731 D N -0.629 119.783 120.400 0.021 0.000 2.097 731 D HA -0.214 4.425 4.640 -0.003 0.000 0.195 731 D C 2.178 178.496 176.300 0.030 0.000 0.989 731 D CA 1.688 55.705 54.000 0.027 0.000 0.827 731 D CB -0.173 40.639 40.800 0.020 0.000 0.966 731 D HN 0.426 nan 8.370 nan 0.000 0.456 732 L N -0.060 121.171 121.223 0.014 0.000 2.046 732 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 732 L C 2.640 179.511 176.870 0.002 0.000 1.077 732 L CA 1.162 56.005 54.840 0.004 0.000 0.747 732 L CB -0.432 41.613 42.059 -0.024 0.000 0.896 732 L HN 0.029 nan 8.230 nan 0.000 0.432 733 S N -0.151 115.542 115.700 -0.012 0.000 2.368 733 S HA -0.150 4.318 4.470 -0.003 0.000 0.225 733 S C 1.725 176.376 174.600 0.085 0.000 1.030 733 S CA 1.279 59.460 58.200 -0.031 0.000 0.999 733 S CB -0.332 62.894 63.200 0.043 0.000 0.844 733 S HN 0.451 nan 8.310 nan 0.000 0.459 734 N N 1.194 119.969 118.700 0.125 0.000 2.120 734 N HA -0.024 4.714 4.740 -0.003 0.000 0.188 734 N C 1.802 177.394 175.510 0.137 0.000 1.024 734 N CA 0.909 54.057 53.050 0.164 0.000 0.852 734 N CB -0.268 38.285 38.487 0.110 0.000 1.003 734 N HN 0.337 nan 8.380 nan 0.000 0.424 735 R N -0.227 120.329 120.500 0.094 0.000 2.081 735 R HA -0.051 4.288 4.340 -0.003 0.000 0.235 735 R C 2.031 178.383 176.300 0.087 0.000 1.131 735 R CA 0.915 57.062 56.100 0.079 0.000 0.960 735 R CB -0.411 29.925 30.300 0.061 0.000 0.856 735 R HN 0.177 nan 8.270 nan 0.000 0.436 736 F N -0.140 119.751 119.950 -0.100 0.000 2.102 736 F HA -0.241 4.284 4.527 -0.003 0.000 0.298 736 F C 1.552 177.291 175.800 -0.102 0.000 1.105 736 F CA 1.497 59.391 58.000 -0.176 0.000 1.239 736 F CB -0.228 38.553 39.000 -0.365 0.000 0.991 736 F HN -0.024 nan 8.300 nan 0.000 0.474 737 Y N 0.085 120.465 120.300 0.133 0.000 2.352 737 Y HA -0.121 4.427 4.550 -0.004 0.000 0.292 737 Y C 2.669 178.574 175.900 0.008 0.000 1.136 737 Y CA 1.497 59.629 58.100 0.054 0.000 1.227 737 Y CB -1.483 37.069 38.460 0.153 0.000 0.991 737 Y HN 0.016 nan 8.280 nan 0.000 0.545 738 T N -0.026 114.617 114.554 0.149 0.000 2.904 738 T HA -0.099 4.250 4.350 -0.003 0.000 0.267 738 T C 1.904 176.608 174.700 0.006 0.000 1.059 738 T CA 0.897 63.043 62.100 0.077 0.000 1.137 738 T CB -0.349 68.558 68.868 0.066 0.000 0.879 738 T HN 0.137 nan 8.240 nan 0.000 0.467 739 L N 0.180 121.368 121.223 -0.057 0.000 2.127 739 L HA 0.373 4.711 4.340 -0.003 0.000 0.203 739 L C 0.121 176.894 176.870 -0.162 0.000 1.080 739 L CA 1.487 56.260 54.840 -0.113 0.000 0.768 739 L CB 0.010 41.982 42.059 -0.144 0.000 0.924 739 L HN 0.087 nan 8.230 nan 0.000 0.444 740 I N 1.159 121.583 120.570 -0.244 0.000 2.464 740 I HA 0.312 4.480 4.170 -0.003 0.000 0.277 740 I C -2.322 173.831 176.117 0.059 0.000 1.040 740 I CA -1.950 59.237 61.300 -0.189 0.000 1.153 740 I CB 1.057 38.850 38.000 -0.344 0.000 1.274 740 I HN -0.024 nan 8.210 nan 0.000 0.469 741 P HA 0.060 nan 4.420 nan 0.000 0.262 741 P C -0.915 176.401 177.300 0.026 0.000 1.199 741 P CA 0.330 63.470 63.100 0.066 0.000 0.763 741 P CB 0.180 31.872 31.700 -0.014 0.000 0.790 742 H N 1.185 120.199 119.070 -0.093 0.000 2.573 742 H HA 0.469 5.024 4.556 -0.002 0.000 0.351 742 H C -0.433 174.652 175.328 -0.405 0.000 1.163 742 H CA -0.249 55.614 56.048 -0.309 0.000 1.205 742 H CB 1.025 30.510 29.762 -0.462 0.000 1.605 742 H HN 0.241 nan 8.280 nan 0.000 0.525 743 D N 2.080 122.225 120.400 -0.424 0.000 2.454 743 D HA 0.129 4.768 4.640 -0.003 0.000 0.247 743 D C -0.716 175.371 176.300 -0.355 0.000 1.129 743 D CA -0.406 53.426 54.000 -0.280 0.000 0.877 743 D CB 0.110 40.810 40.800 -0.167 0.000 1.082 743 D HN 0.340 nan 8.370 nan 0.000 0.537 744 F N 2.231 122.184 119.950 0.004 0.000 2.693 744 F HA 0.367 4.893 4.527 -0.001 0.000 0.303 744 F C 1.920 177.712 175.800 -0.013 0.000 1.097 744 F CA 0.337 58.336 58.000 -0.001 0.000 1.330 744 F CB 0.197 39.175 39.000 -0.036 0.000 1.067 744 F HN 0.608 nan 8.300 nan 0.000 0.565 745 G N 0.929 109.789 108.800 0.101 0.000 2.550 745 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.277 745 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.277 745 G C 0.606 175.543 174.900 0.061 0.000 1.190 745 G CA 0.279 45.416 45.100 0.061 0.000 0.971 745 G HN 0.068 nan 8.290 nan 0.000 0.559 746 M N 1.703 121.328 119.600 0.042 0.000 2.505 746 M HA 0.319 4.797 4.480 -0.003 0.000 0.230 746 M C 0.943 177.255 176.300 0.020 0.000 1.153 746 M CA 0.428 55.743 55.300 0.025 0.000 0.997 746 M CB -0.091 32.517 32.600 0.012 0.000 1.606 746 M HN 0.459 nan 8.290 nan 0.000 0.481 747 K N 0.544 120.968 120.400 0.041 0.000 2.098 747 K HA 0.224 4.542 4.320 -0.003 0.000 0.261 747 K C -0.303 176.273 176.600 -0.041 0.000 0.987 747 K CA -0.556 55.733 56.287 0.004 0.000 0.916 747 K CB 0.877 33.398 32.500 0.034 0.000 1.039 747 K HN -0.182 nan 8.250 nan 0.000 0.455 748 K N 3.803 124.134 120.400 -0.114 0.000 2.249 748 K HA 0.239 4.557 4.320 -0.003 0.000 0.280 748 K C -2.280 174.103 176.600 -0.362 0.000 1.033 748 K CA -1.891 54.296 56.287 -0.167 0.000 0.946 748 K CB 1.228 33.646 32.500 -0.137 0.000 1.005 748 K HN 0.583 nan 8.250 nan 0.000 0.469 749 P HA 0.096 nan 4.420 nan 0.000 0.267 749 P C -2.417 174.491 177.300 -0.652 0.000 1.209 749 P CA -0.975 61.557 63.100 -0.945 0.000 0.763 749 P CB -0.104 31.221 31.700 -0.624 0.000 0.816 750 P HA 0.215 nan 4.420 nan 0.000 0.279 750 P C 0.039 177.219 177.300 -0.199 0.000 1.239 750 P CA -0.184 62.633 63.100 -0.472 0.000 0.789 750 P CB 1.044 32.322 31.700 -0.703 0.000 0.933 751 L N 2.601 123.753 121.223 -0.118 0.000 2.436 751 L HA 0.197 4.536 4.340 -0.003 0.000 0.265 751 L C 1.293 178.169 176.870 0.011 0.000 1.168 751 L CA -0.684 54.159 54.840 0.005 0.000 0.815 751 L CB 0.110 42.158 42.059 -0.018 0.000 1.109 751 L HN 0.266 nan 8.230 nan 0.000 0.462 752 L N 2.305 123.545 121.223 0.029 0.000 2.583 752 L HA 0.065 4.404 4.340 -0.003 0.000 0.239 752 L C 0.885 177.749 176.870 -0.011 0.000 1.347 752 L CA 0.035 54.890 54.840 0.025 0.000 1.246 752 L CB -0.472 41.488 42.059 -0.164 0.000 1.496 752 L HN 0.761 nan 8.230 nan 0.000 0.413 753 S N -2.223 113.477 115.700 0.001 0.000 2.559 753 S HA 0.067 4.535 4.470 -0.003 0.000 0.226 753 S C 0.603 175.200 174.600 -0.005 0.000 1.000 753 S CA -0.527 57.664 58.200 -0.015 0.000 0.948 753 S CB 0.181 63.366 63.200 -0.025 0.000 0.870 753 S HN 0.527 nan 8.310 nan 0.000 0.497 754 N N 1.667 120.379 118.700 0.021 0.000 2.424 754 N HA 0.338 5.077 4.740 -0.003 0.000 0.271 754 N C 0.649 176.182 175.510 0.039 0.000 0.985 754 N CA -0.375 52.694 53.050 0.030 0.000 0.921 754 N CB 1.303 39.815 38.487 0.041 0.000 1.149 754 N HN 0.175 nan 8.380 nan 0.000 0.492 755 L N 2.589 123.819 121.223 0.011 0.000 2.187 755 L HA -0.131 4.208 4.340 -0.003 0.000 0.213 755 L C 1.872 178.737 176.870 -0.008 0.000 1.100 755 L CA 1.181 56.015 54.840 -0.009 0.000 0.765 755 L CB -0.068 41.984 42.059 -0.013 0.000 0.904 755 L HN 0.624 nan 8.230 nan 0.000 0.437 756 E N -0.907 119.308 120.200 0.026 0.000 2.107 756 E HA -0.219 4.130 4.350 -0.003 0.000 0.191 756 E C 1.956 178.586 176.600 0.050 0.000 0.982 756 E CA 0.894 57.312 56.400 0.031 0.000 0.809 756 E CB -0.050 29.680 29.700 0.051 0.000 0.756 756 E HN 0.422 nan 8.360 nan 0.000 0.459 757 Y N 1.285 121.565 120.300 -0.035 0.000 2.314 757 Y HA -0.107 4.442 4.550 -0.002 0.000 0.293 757 Y C 1.850 177.707 175.900 -0.072 0.000 1.129 757 Y CA 0.950 59.033 58.100 -0.028 0.000 1.201 757 Y CB -0.009 38.438 38.460 -0.022 0.000 0.999 757 Y HN -0.057 nan 8.280 nan 0.000 0.541 758 I N -0.404 120.080 120.570 -0.143 0.000 2.252 758 I HA -0.307 3.862 4.170 -0.003 0.000 0.245 758 I C 2.169 178.134 176.117 -0.253 0.000 1.102 758 I CA 1.215 62.364 61.300 -0.252 0.000 1.385 758 I CB -0.351 37.549 38.000 -0.167 0.000 1.064 758 I HN 0.163 nan 8.210 nan 0.000 0.414 759 Q N 0.788 120.478 119.800 -0.183 0.000 2.061 759 Q HA -0.159 4.180 4.340 -0.003 0.000 0.204 759 Q C 2.361 178.245 176.000 -0.194 0.000 0.984 759 Q CA 2.171 57.859 55.803 -0.192 0.000 0.846 759 Q CB -0.601 28.055 28.738 -0.137 0.000 0.902 759 Q HN 0.544 nan 8.270 nan 0.000 0.421 760 A N 0.508 123.224 122.820 -0.174 0.000 1.940 760 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 760 A C 1.848 179.309 177.584 -0.205 0.000 1.176 760 A CA 1.604 53.553 52.037 -0.147 0.000 0.631 760 A CB -0.337 18.589 19.000 -0.123 0.000 0.814 760 A HN 0.102 nan 8.150 nan 0.000 0.446 761 K N -0.370 119.840 120.400 -0.317 0.000 2.217 761 K HA 0.031 4.349 4.320 -0.003 0.000 0.202 761 K C 1.886 178.368 176.600 -0.197 0.000 1.051 761 K CA 1.054 57.178 56.287 -0.272 0.000 0.952 761 K CB -0.648 31.586 32.500 -0.442 0.000 0.736 761 K HN 0.381 nan 8.250 nan 0.000 0.453 762 V N 1.026 120.827 119.914 -0.188 0.000 2.548 762 V HA -0.189 3.930 4.120 -0.003 0.000 0.249 762 V C 2.282 178.337 176.094 -0.066 0.000 1.055 762 V CA 1.407 63.656 62.300 -0.085 0.000 1.065 762 V CB -0.338 31.409 31.823 -0.127 0.000 0.681 762 V HN 0.201 nan 8.190 nan 0.000 0.462 763 Q N -0.475 119.246 119.800 -0.132 0.000 2.079 763 Q HA -0.160 4.178 4.340 -0.003 0.000 0.200 763 Q C 2.211 178.097 176.000 -0.190 0.000 0.974 763 Q CA 1.963 57.712 55.803 -0.090 0.000 0.840 763 Q CB -0.461 28.247 28.738 -0.050 0.000 0.898 763 Q HN 0.642 nan 8.270 nan 0.000 0.430 764 M N -0.546 118.841 119.600 -0.355 0.000 2.108 764 M HA -0.196 4.283 4.480 -0.003 0.000 0.261 764 M C 1.428 177.379 176.300 -0.582 0.000 1.066 764 M CA 1.562 56.375 55.300 -0.812 0.000 1.107 764 M CB -0.070 32.092 32.600 -0.729 0.000 1.356 764 M HN 0.267 nan 8.290 nan 0.000 0.406 765 L N 0.045 121.055 121.223 -0.356 0.000 2.141 765 L HA -0.203 4.135 4.340 -0.003 0.000 0.209 765 L C 1.979 178.771 176.870 -0.131 0.000 1.094 765 L CA 0.872 55.499 54.840 -0.355 0.000 0.763 765 L CB -0.992 40.632 42.059 -0.725 0.000 0.908 765 L HN 0.284 nan 8.230 nan 0.000 0.437 766 D N 0.124 120.538 120.400 0.023 0.000 2.117 766 D HA -0.167 4.471 4.640 -0.003 0.000 0.197 766 D C 1.946 178.267 176.300 0.034 0.000 0.987 766 D CA 1.071 55.149 54.000 0.130 0.000 0.829 766 D CB -0.255 40.639 40.800 0.156 0.000 0.961 766 D HN 0.359 nan 8.370 nan 0.000 0.460 767 N N 0.476 119.148 118.700 -0.047 0.000 2.171 767 N HA -0.039 4.700 4.740 -0.003 0.000 0.184 767 N C 2.152 177.650 175.510 -0.021 0.000 1.021 767 N CA 0.339 53.385 53.050 -0.007 0.000 0.854 767 N CB -0.095 38.420 38.487 0.047 0.000 0.994 767 N HN 0.213 nan 8.380 nan 0.000 0.426 768 L N 1.299 122.447 121.223 -0.124 0.000 2.187 768 L HA -0.122 4.216 4.340 -0.003 0.000 0.213 768 L C 2.329 179.180 176.870 -0.031 0.000 1.100 768 L CA 0.674 55.462 54.840 -0.086 0.000 0.765 768 L CB -0.367 41.593 42.059 -0.165 0.000 0.904 768 L HN 0.182 nan 8.230 nan 0.000 0.437 769 L N -0.615 120.601 121.223 -0.011 0.000 2.141 769 L HA -0.216 4.122 4.340 -0.003 0.000 0.209 769 L C 2.078 178.965 176.870 0.028 0.000 1.094 769 L CA 1.113 55.970 54.840 0.028 0.000 0.763 769 L CB -0.392 41.709 42.059 0.070 0.000 0.908 769 L HN 0.316 nan 8.230 nan 0.000 0.437 770 D N -0.174 120.241 120.400 0.024 0.000 2.183 770 D HA -0.048 4.590 4.640 -0.003 0.000 0.205 770 D C 2.286 178.608 176.300 0.037 0.000 0.962 770 D CA 0.883 54.894 54.000 0.018 0.000 0.849 770 D CB 0.163 40.962 40.800 -0.001 0.000 0.978 770 D HN 0.266 nan 8.370 nan 0.000 0.488 771 I N 1.276 121.875 120.570 0.048 0.000 2.226 771 I HA -0.206 3.963 4.170 -0.003 0.000 0.245 771 I C 2.460 178.629 176.117 0.086 0.000 1.100 771 I CA 0.950 62.291 61.300 0.067 0.000 1.374 771 I CB -0.063 37.973 38.000 0.061 0.000 1.057 771 I HN -0.054 nan 8.210 nan 0.000 0.413 772 E N 1.007 121.243 120.200 0.060 0.000 2.085 772 E HA -0.192 4.157 4.350 -0.003 0.000 0.194 772 E C 2.302 178.973 176.600 0.118 0.000 0.994 772 E CA 1.502 57.950 56.400 0.080 0.000 0.801 772 E CB -0.046 29.680 29.700 0.043 0.000 0.743 772 E HN 0.307 nan 8.360 nan 0.000 0.453 773 V N 1.408 121.375 119.914 0.088 0.000 2.295 773 V HA -0.279 3.839 4.120 -0.003 0.000 0.246 773 V C 2.644 178.816 176.094 0.129 0.000 1.049 773 V CA 1.914 64.266 62.300 0.087 0.000 1.024 773 V CB -1.005 30.848 31.823 0.049 0.000 0.648 773 V HN 0.373 nan 8.190 nan 0.000 0.447 774 A N -1.089 121.811 122.820 0.134 0.000 1.883 774 A HA -0.293 4.025 4.320 -0.003 0.000 0.217 774 A C 2.170 179.938 177.584 0.306 0.000 1.186 774 A CA 2.241 54.394 52.037 0.193 0.000 0.624 774 A CB -0.864 18.196 19.000 0.100 0.000 0.822 774 A HN 0.595 nan 8.150 nan 0.000 0.444 775 Y N 1.130 121.506 120.300 0.126 0.000 2.181 775 Y HA -0.180 4.369 4.550 -0.002 0.000 0.288 775 Y C 2.910 178.861 175.900 0.084 0.000 1.146 775 Y CA 1.535 59.698 58.100 0.105 0.000 1.164 775 Y CB -0.348 38.149 38.460 0.062 0.000 0.982 775 Y HN 0.325 nan 8.280 nan 0.000 0.515 776 S N 0.260 116.058 115.700 0.163 0.000 2.353 776 S HA -0.225 4.244 4.470 -0.003 0.000 0.222 776 S C 2.103 176.710 174.600 0.012 0.000 1.035 776 S CA 1.704 59.947 58.200 0.071 0.000 1.025 776 S CB -0.687 62.565 63.200 0.087 0.000 0.902 776 S HN 0.428 nan 8.310 nan 0.000 0.440 777 L N 0.672 121.941 121.223 0.076 0.000 2.046 777 L HA -0.125 4.214 4.340 -0.003 0.000 0.208 777 L C 2.407 179.234 176.870 -0.072 0.000 1.077 777 L CA 0.798 55.676 54.840 0.064 0.000 0.747 777 L CB -0.537 41.662 42.059 0.233 0.000 0.896 777 L HN 0.279 nan 8.230 nan 0.000 0.432 778 L N 0.860 122.031 121.223 -0.087 0.000 2.079 778 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 778 L C 2.442 179.136 176.870 -0.293 0.000 1.081 778 L CA 1.855 56.525 54.840 -0.283 0.000 0.752 778 L CB -0.466 41.478 42.059 -0.191 0.000 0.896 778 L HN 0.323 nan 8.230 nan 0.000 0.433 779 R N -1.922 118.405 120.500 -0.289 0.000 2.427 779 R HA 0.370 4.708 4.340 -0.003 0.000 0.262 779 R C 1.234 177.449 176.300 -0.140 0.000 0.943 779 R CA 0.430 56.387 56.100 -0.238 0.000 1.081 779 R CB -0.653 29.473 30.300 -0.291 0.000 1.166 779 R HN 0.209 nan 8.270 nan 0.000 0.534 780 G N 0.719 109.448 108.800 -0.119 0.000 3.048 780 G HA2 0.152 4.111 3.960 -0.003 0.000 0.151 780 G HA3 0.152 4.111 3.960 -0.003 0.000 0.151 780 G C 0.132 174.989 174.900 -0.072 0.000 1.803 780 G CA -0.309 44.746 45.100 -0.074 0.000 1.047 780 G HN 0.257 nan 8.290 nan 0.000 0.513 781 G N 0.318 109.082 108.800 -0.059 0.000 2.852 781 G HA2 0.317 4.275 3.960 -0.003 0.000 0.280 781 G HA3 0.317 4.275 3.960 -0.003 0.000 0.280 781 G C -0.322 174.540 174.900 -0.063 0.000 0.731 781 G CA -0.340 44.729 45.100 -0.051 0.000 2.037 781 G HN 0.328 nan 8.290 nan 0.000 0.560 782 N N 1.766 120.424 118.700 -0.070 0.000 3.114 782 N HA 0.197 4.936 4.740 -0.003 0.000 0.289 782 N C -0.405 175.074 175.510 -0.053 0.000 1.519 782 N CA -0.396 52.610 53.050 -0.073 0.000 1.026 782 N CB 1.058 39.486 38.487 -0.097 0.000 1.306 782 N HN 0.560 nan 8.380 nan 0.000 0.495 783 E N 0.939 121.115 120.200 -0.040 0.000 2.460 783 E HA 0.440 4.788 4.350 -0.003 0.000 0.249 783 E C -1.367 175.218 176.600 -0.023 0.000 0.962 783 E CA -0.512 55.870 56.400 -0.030 0.000 0.787 783 E CB 0.885 30.570 29.700 -0.026 0.000 1.341 783 E HN -0.025 nan 8.360 nan 0.000 0.407 784 D N 1.609 121.995 120.400 -0.022 0.000 2.738 784 D HA 0.252 4.891 4.640 -0.003 0.000 0.229 784 D C 0.127 176.417 176.300 -0.017 0.000 1.200 784 D CA -0.285 53.705 54.000 -0.017 0.000 0.746 784 D CB 1.540 42.331 40.800 -0.014 0.000 1.597 784 D HN 0.457 nan 8.370 nan 0.000 0.471 785 G N 0.174 108.966 108.800 -0.013 0.000 2.709 785 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.208 785 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.208 785 G C 0.710 175.604 174.900 -0.010 0.000 1.129 785 G CA 0.089 45.182 45.100 -0.012 0.000 0.793 785 G HN 0.380 nan 8.290 nan 0.000 0.524 786 D N 0.304 120.700 120.400 -0.008 0.000 2.363 786 D HA 0.047 4.685 4.640 -0.003 0.000 0.220 786 D C 0.402 176.699 176.300 -0.005 0.000 0.994 786 D CA 0.756 54.752 54.000 -0.005 0.000 0.890 786 D CB 0.450 41.248 40.800 -0.003 0.000 0.906 786 D HN 0.093 nan 8.370 nan 0.000 0.530 787 K N 1.566 121.962 120.400 -0.007 0.000 2.376 787 K HA 0.129 4.447 4.320 -0.003 0.000 0.257 787 K C -0.494 176.100 176.600 -0.011 0.000 0.939 787 K CA -0.583 55.700 56.287 -0.006 0.000 0.809 787 K CB 2.375 34.874 32.500 -0.002 0.000 1.121 787 K HN -0.054 nan 8.250 nan 0.000 0.425 788 D N 4.179 124.573 120.400 -0.010 0.000 2.423 788 D HA -0.001 4.637 4.640 -0.003 0.000 0.238 788 D C -1.305 174.984 176.300 -0.019 0.000 1.142 788 D CA -1.211 52.781 54.000 -0.014 0.000 0.884 788 D CB 1.259 42.051 40.800 -0.012 0.000 1.199 788 D HN 0.149 nan 8.370 nan 0.000 0.438 789 P HA -0.158 nan 4.420 nan 0.000 0.216 789 P C 1.947 179.219 177.300 -0.048 0.000 1.150 789 P CA 0.991 64.063 63.100 -0.047 0.000 0.843 789 P CB 0.316 31.985 31.700 -0.052 0.000 0.787 790 I N 0.367 120.925 120.570 -0.020 0.000 2.127 790 I HA -0.251 3.918 4.170 -0.003 0.000 0.241 790 I C 2.079 178.221 176.117 0.042 0.000 1.075 790 I CA 1.862 63.167 61.300 0.009 0.000 1.334 790 I CB -0.875 37.134 38.000 0.014 0.000 1.040 790 I HN -0.095 nan 8.210 nan 0.000 0.405 791 D N 0.994 121.410 120.400 0.025 0.000 2.123 791 D HA -0.175 4.463 4.640 -0.003 0.000 0.196 791 D C 2.191 178.553 176.300 0.103 0.000 0.992 791 D CA 1.348 55.382 54.000 0.057 0.000 0.833 791 D CB -0.295 40.516 40.800 0.018 0.000 0.954 791 D HN 0.340 nan 8.370 nan 0.000 0.455 792 I N 0.850 121.440 120.570 0.034 0.000 2.163 792 I HA -0.272 3.896 4.170 -0.003 0.000 0.243 792 I C 1.933 178.046 176.117 -0.007 0.000 1.085 792 I CA 0.961 62.265 61.300 0.006 0.000 1.347 792 I CB -0.311 37.664 38.000 -0.041 0.000 1.044 792 I HN 0.013 nan 8.210 nan 0.000 0.408 793 N N 0.194 118.865 118.700 -0.049 0.000 2.244 793 N HA -0.210 4.529 4.740 -0.003 0.000 0.183 793 N C 1.802 177.395 175.510 0.138 0.000 1.016 793 N CA 1.155 54.131 53.050 -0.124 0.000 0.866 793 N CB -0.442 37.797 38.487 -0.414 0.000 0.980 793 N HN 0.402 nan 8.380 nan 0.000 0.430 794 Y N 2.309 122.645 120.300 0.060 0.000 2.097 794 Y HA -0.172 4.376 4.550 -0.003 0.000 0.282 794 Y C 2.040 177.982 175.900 0.069 0.000 1.152 794 Y CA 1.740 59.892 58.100 0.088 0.000 1.136 794 Y CB -0.329 38.159 38.460 0.048 0.000 0.975 794 Y HN 0.080 nan 8.280 nan 0.000 0.498 795 E N 0.103 120.351 120.200 0.081 0.000 2.160 795 E HA -0.231 4.117 4.350 -0.003 0.000 0.195 795 E C 1.998 178.561 176.600 -0.062 0.000 0.991 795 E CA 1.430 57.813 56.400 -0.029 0.000 0.810 795 E CB -0.159 29.579 29.700 0.064 0.000 0.742 795 E HN 0.529 nan 8.360 nan 0.000 0.466 796 K N 0.466 120.857 120.400 -0.014 0.000 2.211 796 K HA -0.072 4.247 4.320 -0.003 0.000 0.203 796 K C 1.958 178.564 176.600 0.009 0.000 1.050 796 K CA 0.632 56.924 56.287 0.008 0.000 0.945 796 K CB 0.005 32.526 32.500 0.035 0.000 0.732 796 K HN 0.143 nan 8.250 nan 0.000 0.451 797 L N 0.392 121.597 121.223 -0.030 0.000 2.362 797 L HA -0.034 4.304 4.340 -0.003 0.000 0.219 797 L C 0.239 177.041 176.870 -0.114 0.000 1.134 797 L CA 0.211 55.012 54.840 -0.065 0.000 0.807 797 L CB -0.255 41.736 42.059 -0.112 0.000 0.927 797 L HN 0.172 nan 8.230 nan 0.000 0.447 798 R N 0.379 120.792 120.500 -0.146 0.000 3.516 798 R HA -0.135 4.203 4.340 -0.003 0.000 0.271 798 R C -0.468 175.761 176.300 -0.119 0.000 1.098 798 R CA 0.692 56.725 56.100 -0.112 0.000 0.732 798 R CB -3.038 27.227 30.300 -0.057 0.000 1.152 798 R HN 0.244 nan 8.270 nan 0.000 0.455 799 T N -0.323 114.115 114.554 -0.194 0.000 2.928 799 T HA 0.236 4.584 4.350 -0.003 0.000 0.296 799 T C -0.621 173.989 174.700 -0.150 0.000 1.000 799 T CA -0.761 61.257 62.100 -0.137 0.000 0.989 799 T CB 2.565 71.367 68.868 -0.111 0.000 1.005 799 T HN 0.109 nan 8.240 nan 0.000 0.442 800 D N 2.714 123.097 120.400 -0.029 0.000 2.317 800 D HA 0.432 5.070 4.640 -0.003 0.000 0.252 800 D C -0.559 175.821 176.300 0.134 0.000 1.174 800 D CA -0.232 53.815 54.000 0.079 0.000 0.866 800 D CB 0.438 41.280 40.800 0.070 0.000 1.127 800 D HN 0.375 nan 8.370 nan 0.000 0.467 801 I N 3.662 124.398 120.570 0.277 0.000 2.433 801 I HA 0.387 4.556 4.170 -0.003 0.000 0.292 801 I C 0.027 176.287 176.117 0.238 0.000 1.001 801 I CA -0.822 60.626 61.300 0.246 0.000 1.119 801 I CB 1.685 39.838 38.000 0.255 0.000 1.289 801 I HN 0.200 nan 8.210 nan 0.000 0.438 802 K N 4.593 125.135 120.400 0.237 0.000 2.426 802 K HA 0.631 4.949 4.320 -0.003 0.000 0.251 802 K C -1.241 175.512 176.600 0.256 0.000 0.941 802 K CA -0.878 55.531 56.287 0.204 0.000 0.808 802 K CB 3.111 35.691 32.500 0.134 0.000 1.265 802 K HN 0.231 nan 8.250 nan 0.000 0.432 803 V N 2.435 122.460 119.914 0.185 0.000 2.530 803 V HA 0.138 4.256 4.120 -0.003 0.000 0.282 803 V C 0.032 176.143 176.094 0.027 0.000 1.048 803 V CA -0.779 61.562 62.300 0.067 0.000 0.997 803 V CB 1.298 33.134 31.823 0.021 0.000 0.987 803 V HN 0.437 nan 8.190 nan 0.000 0.477 804 V N 3.989 123.893 119.914 -0.017 0.000 2.432 804 V HA 0.154 4.273 4.120 -0.003 0.000 0.275 804 V C 0.295 176.371 176.094 -0.031 0.000 1.043 804 V CA -0.420 61.890 62.300 0.016 0.000 0.925 804 V CB 1.512 33.369 31.823 0.057 0.000 0.985 804 V HN 1.023 nan 8.190 nan 0.000 0.466 805 D N 5.225 125.620 120.400 -0.008 0.000 2.450 805 D HA 0.005 4.643 4.640 -0.003 0.000 0.247 805 D C 1.224 177.507 176.300 -0.029 0.000 1.162 805 D CA 0.010 53.999 54.000 -0.018 0.000 0.879 805 D CB 0.932 41.730 40.800 -0.003 0.000 1.163 805 D HN 0.346 nan 8.370 nan 0.000 0.472 806 K N 2.902 123.279 120.400 -0.039 0.000 2.520 806 K HA -0.109 4.210 4.320 -0.003 0.000 0.197 806 K C 0.137 176.721 176.600 -0.027 0.000 1.043 806 K CA 0.795 57.057 56.287 -0.040 0.000 0.944 806 K CB 0.161 32.637 32.500 -0.040 0.000 0.770 806 K HN 0.550 nan 8.250 nan 0.000 0.480 807 D N -0.022 120.366 120.400 -0.019 0.000 2.441 807 D HA -0.005 4.634 4.640 -0.003 0.000 0.210 807 D C 0.639 176.933 176.300 -0.010 0.000 1.102 807 D CA 0.096 54.088 54.000 -0.013 0.000 0.840 807 D CB 0.388 41.182 40.800 -0.009 0.000 0.990 807 D HN 0.089 nan 8.370 nan 0.000 0.505 808 S N 0.283 115.977 115.700 -0.010 0.000 2.617 808 S HA 0.120 4.588 4.470 -0.003 0.000 0.259 808 S C 1.341 175.935 174.600 -0.010 0.000 1.301 808 S CA -0.366 57.831 58.200 -0.004 0.000 0.984 808 S CB 1.819 65.022 63.200 0.005 0.000 0.954 808 S HN -0.241 nan 8.310 nan 0.000 0.572 809 E N 0.678 120.875 120.200 -0.005 0.000 2.077 809 E HA -0.108 4.241 4.350 -0.003 0.000 0.193 809 E C 1.996 178.582 176.600 -0.023 0.000 0.989 809 E CA 1.707 58.101 56.400 -0.010 0.000 0.800 809 E CB -0.343 29.354 29.700 -0.004 0.000 0.746 809 E HN 0.789 nan 8.360 nan 0.000 0.452 810 E N -0.109 120.078 120.200 -0.021 0.000 2.049 810 E HA -0.283 4.066 4.350 -0.003 0.000 0.198 810 E C 2.046 178.577 176.600 -0.114 0.000 1.007 810 E CA 1.253 57.617 56.400 -0.059 0.000 0.809 810 E CB -0.265 29.429 29.700 -0.011 0.000 0.749 810 E HN 0.315 nan 8.360 nan 0.000 0.450 811 A N 1.479 124.252 122.820 -0.078 0.000 1.902 811 A HA -0.241 4.077 4.320 -0.003 0.000 0.217 811 A C 1.975 179.527 177.584 -0.053 0.000 1.181 811 A CA 1.657 53.647 52.037 -0.079 0.000 0.623 811 A CB -0.339 18.629 19.000 -0.054 0.000 0.818 811 A HN 0.064 nan 8.150 nan 0.000 0.443 812 K N -0.488 119.892 120.400 -0.035 0.000 2.026 812 K HA -0.070 4.248 4.320 -0.003 0.000 0.208 812 K C 1.861 178.456 176.600 -0.009 0.000 1.048 812 K CA 1.577 57.854 56.287 -0.017 0.000 0.929 812 K CB -0.398 32.095 32.500 -0.012 0.000 0.713 812 K HN 0.539 nan 8.250 nan 0.000 0.439 813 I N 1.067 121.622 120.570 -0.024 0.000 2.142 813 I HA -0.299 3.870 4.170 -0.003 0.000 0.240 813 I C 2.304 178.435 176.117 0.023 0.000 1.078 813 I CA 1.362 62.653 61.300 -0.016 0.000 1.343 813 I CB -0.324 37.648 38.000 -0.046 0.000 1.046 813 I HN 0.109 nan 8.210 nan 0.000 0.405 814 I N 0.615 121.172 120.570 -0.021 0.000 2.264 814 I HA -0.319 3.849 4.170 -0.003 0.000 0.248 814 I C 2.506 178.696 176.117 0.121 0.000 1.111 814 I CA 1.536 62.854 61.300 0.030 0.000 1.382 814 I CB -0.377 37.534 38.000 -0.148 0.000 1.060 814 I HN 0.174 nan 8.210 nan 0.000 0.418 815 K N 0.054 120.488 120.400 0.057 0.000 2.097 815 K HA -0.237 4.081 4.320 -0.003 0.000 0.206 815 K C 2.215 178.876 176.600 0.101 0.000 1.049 815 K CA 1.304 57.629 56.287 0.063 0.000 0.933 815 K CB -0.088 32.425 32.500 0.022 0.000 0.717 815 K HN 0.132 nan 8.250 nan 0.000 0.442 816 Q N -0.363 119.499 119.800 0.105 0.000 2.084 816 Q HA -0.167 4.172 4.340 -0.003 0.000 0.202 816 Q C 1.768 177.900 176.000 0.221 0.000 0.978 816 Q CA 1.369 57.242 55.803 0.117 0.000 0.844 816 Q CB -0.299 28.485 28.738 0.077 0.000 0.898 816 Q HN 0.312 nan 8.270 nan 0.000 0.426 817 Y N -0.192 120.171 120.300 0.106 0.000 2.165 817 Y HA -0.179 4.370 4.550 -0.003 0.000 0.286 817 Y C 1.970 178.058 175.900 0.312 0.000 1.155 817 Y CA 0.989 59.211 58.100 0.202 0.000 1.164 817 Y CB -0.433 38.133 38.460 0.176 0.000 0.978 817 Y HN -0.047 nan 8.280 nan 0.000 0.513 818 V N 0.430 120.547 119.914 0.338 0.000 2.283 818 V HA -0.259 3.860 4.120 -0.003 0.000 0.243 818 V C 2.498 178.625 176.094 0.054 0.000 1.039 818 V CA 2.238 64.590 62.300 0.087 0.000 1.016 818 V CB -0.639 31.196 31.823 0.021 0.000 0.650 818 V HN 0.219 nan 8.190 nan 0.000 0.449 819 K N 0.351 120.805 120.400 0.090 0.000 2.026 819 K HA -0.205 4.113 4.320 -0.003 0.000 0.208 819 K C 1.936 178.592 176.600 0.093 0.000 1.048 819 K CA 1.896 58.227 56.287 0.072 0.000 0.929 819 K CB -0.182 32.349 32.500 0.051 0.000 0.713 819 K HN 0.424 nan 8.250 nan 0.000 0.439 820 N N 0.310 119.086 118.700 0.127 0.000 2.309 820 N HA -0.095 4.643 4.740 -0.003 0.000 0.182 820 N C 1.155 176.752 175.510 0.146 0.000 1.018 820 N CA 1.597 54.723 53.050 0.127 0.000 0.876 820 N CB -0.139 38.429 38.487 0.135 0.000 0.972 820 N HN 0.398 nan 8.380 nan 0.000 0.434 821 T N -3.344 111.316 114.554 0.176 0.000 3.223 821 T HA 0.094 4.443 4.350 -0.003 0.000 0.259 821 T C 0.078 174.797 174.700 0.032 0.000 1.015 821 T CA -0.458 61.732 62.100 0.150 0.000 0.908 821 T CB -0.824 68.207 68.868 0.271 0.000 1.054 821 T HN 0.192 nan 8.240 nan 0.000 0.567 822 H N 1.915 120.948 119.070 -0.062 0.000 3.015 822 H HA 0.582 5.136 4.556 -0.003 0.000 0.268 822 H C 0.735 175.986 175.328 -0.129 0.000 1.113 822 H CA -0.551 55.422 56.048 -0.125 0.000 1.479 822 H CB 0.171 29.853 29.762 -0.133 0.000 1.493 822 H HN 0.532 nan 8.280 nan 0.000 0.486 823 A N 3.916 126.718 122.820 -0.030 0.000 2.466 823 A HA 0.291 4.610 4.320 -0.003 0.000 0.238 823 A C 1.554 179.096 177.584 -0.070 0.000 1.074 823 A CA 0.233 52.178 52.037 -0.154 0.000 0.774 823 A CB -0.132 18.433 19.000 -0.724 0.000 1.015 823 A HN 0.999 nan 8.150 nan 0.000 0.498 824 A N 1.105 123.905 122.820 -0.032 0.000 1.865 824 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 824 A C 2.196 179.744 177.584 -0.060 0.000 1.191 824 A CA 2.614 54.633 52.037 -0.030 0.000 0.623 824 A CB -1.570 17.436 19.000 0.010 0.000 0.826 824 A HN 1.558 nan 8.150 nan 0.000 0.444 825 T N -2.750 111.754 114.554 -0.083 0.000 3.051 825 T HA -0.109 4.239 4.350 -0.003 0.000 0.269 825 T C 0.801 175.505 174.700 0.008 0.000 1.127 825 T CA 1.467 63.536 62.100 -0.051 0.000 1.107 825 T CB -0.757 68.108 68.868 -0.005 0.000 0.898 825 T HN 0.715 nan 8.240 nan 0.000 0.517 826 H N 1.052 120.098 119.070 -0.039 0.000 2.577 826 H HA 0.338 4.892 4.556 -0.003 0.000 0.306 826 H C 0.268 175.418 175.328 -0.296 0.000 1.109 826 H CA -0.793 55.152 56.048 -0.172 0.000 1.063 826 H CB -0.040 29.587 29.762 -0.224 0.000 1.535 826 H HN 0.178 nan 8.280 nan 0.000 0.532 827 N N 0.948 119.573 118.700 -0.124 0.000 2.455 827 N HA 0.094 4.832 4.740 -0.003 0.000 0.258 827 N C 0.889 176.304 175.510 -0.158 0.000 1.158 827 N CA 0.003 52.925 53.050 -0.213 0.000 0.893 827 N CB 0.897 39.285 38.487 -0.165 0.000 1.173 827 N HN 0.458 nan 8.380 nan 0.000 0.503 828 A N 0.002 122.719 122.820 -0.172 0.000 2.275 828 A HA 0.166 4.484 4.320 -0.003 0.000 0.212 828 A C -0.107 177.518 177.584 0.068 0.000 1.201 828 A CA 0.391 52.442 52.037 0.023 0.000 0.843 828 A CB -0.251 18.848 19.000 0.165 0.000 0.873 828 A HN 0.391 nan 8.150 nan 0.000 0.492 829 Y N -4.255 115.999 120.300 -0.075 0.000 2.702 829 Y HA 0.647 5.195 4.550 -0.003 0.000 0.336 829 Y C -1.719 174.070 175.900 -0.184 0.000 1.203 829 Y CA -2.298 55.668 58.100 -0.224 0.000 1.072 829 Y CB 0.067 38.158 38.460 -0.615 0.000 1.327 829 Y HN -0.085 nan 8.280 nan 0.000 0.456 830 D N 0.647 121.079 120.400 0.054 0.000 2.442 830 D HA 0.640 5.279 4.640 -0.003 0.000 0.254 830 D C -1.464 174.858 176.300 0.037 0.000 1.069 830 D CA -0.230 53.761 54.000 -0.015 0.000 1.017 830 D CB 2.152 42.916 40.800 -0.060 0.000 1.172 830 D HN 0.473 nan 8.370 nan 0.000 0.561 831 L N 0.858 122.063 121.223 -0.029 0.000 2.438 831 L HA 0.348 4.686 4.340 -0.003 0.000 0.270 831 L C -0.641 176.155 176.870 -0.125 0.000 0.972 831 L CA -0.533 54.197 54.840 -0.182 0.000 0.831 831 L CB 1.577 43.517 42.059 -0.198 0.000 1.273 831 L HN 0.255 nan 8.230 nan 0.000 0.405 832 K N 3.496 123.817 120.400 -0.131 0.000 2.376 832 K HA 0.604 4.922 4.320 -0.003 0.000 0.257 832 K C -1.435 175.126 176.600 -0.065 0.000 0.939 832 K CA -0.609 55.636 56.287 -0.070 0.000 0.809 832 K CB 1.908 34.386 32.500 -0.038 0.000 1.121 832 K HN 0.358 nan 8.250 nan 0.000 0.425 833 V N 5.403 125.288 119.914 -0.048 0.000 2.439 833 V HA 0.005 4.123 4.120 -0.003 0.000 0.271 833 V C 1.134 177.212 176.094 -0.027 0.000 1.040 833 V CA -0.109 62.171 62.300 -0.034 0.000 1.002 833 V CB 1.082 32.892 31.823 -0.023 0.000 1.000 833 V HN 0.722 nan 8.190 nan 0.000 0.477 834 V N 3.788 123.694 119.914 -0.014 0.000 2.599 834 V HA 0.142 4.260 4.120 -0.003 0.000 0.245 834 V C 0.670 176.737 176.094 -0.047 0.000 1.046 834 V CA 1.039 63.333 62.300 -0.010 0.000 1.065 834 V CB 0.154 31.991 31.823 0.023 0.000 0.703 834 V HN 0.904 nan 8.190 nan 0.000 0.464 835 E N -1.426 118.727 120.200 -0.078 0.000 2.390 835 E HA 0.599 4.947 4.350 -0.003 0.000 0.280 835 E C -1.636 174.774 176.600 -0.316 0.000 0.992 835 E CA -0.418 55.833 56.400 -0.249 0.000 0.790 835 E CB 1.912 31.423 29.700 -0.315 0.000 1.248 835 E HN 0.170 nan 8.360 nan 0.000 0.447 836 I N 3.317 123.608 120.570 -0.464 0.000 2.466 836 I HA 0.483 4.651 4.170 -0.003 0.000 0.289 836 I C -0.968 174.910 176.117 -0.399 0.000 1.026 836 I CA -0.716 60.425 61.300 -0.265 0.000 1.078 836 I CB 1.045 38.973 38.000 -0.121 0.000 1.249 836 I HN 0.340 nan 8.210 nan 0.000 0.429 837 F N 3.970 124.021 119.950 0.169 0.000 2.508 837 F HA 0.608 5.134 4.527 -0.003 0.000 0.325 837 F C 0.220 176.150 175.800 0.217 0.000 1.090 837 F CA -0.913 57.185 58.000 0.163 0.000 0.945 837 F CB 1.465 40.540 39.000 0.124 0.000 1.156 837 F HN 0.324 nan 8.300 nan 0.000 0.463 838 R N 3.933 124.630 120.500 0.328 0.000 2.221 838 R HA 0.593 4.932 4.340 -0.003 0.000 0.327 838 R C -1.096 175.263 176.300 0.099 0.000 1.033 838 R CA -0.445 55.738 56.100 0.137 0.000 0.887 838 R CB 0.020 30.383 30.300 0.104 0.000 1.057 838 R HN 0.721 nan 8.270 nan 0.000 0.455 839 I N -0.108 120.463 120.570 0.002 0.000 2.530 839 I HA 0.685 4.853 4.170 -0.003 0.000 0.297 839 I C -0.730 175.361 176.117 -0.044 0.000 1.011 839 I CA -0.904 60.407 61.300 0.018 0.000 1.107 839 I CB 2.368 40.399 38.000 0.051 0.000 1.285 839 I HN 0.426 nan 8.210 nan 0.000 0.436 840 E N 5.069 125.257 120.200 -0.021 0.000 2.502 840 E HA 0.348 4.696 4.350 -0.003 0.000 0.261 840 E C -1.247 175.335 176.600 -0.031 0.000 0.974 840 E CA -0.492 55.885 56.400 -0.037 0.000 0.795 840 E CB 0.963 30.647 29.700 -0.027 0.000 1.385 840 E HN 0.601 nan 8.360 nan 0.000 0.400 841 R N 2.294 122.770 120.500 -0.039 0.000 2.491 841 R HA 0.132 4.471 4.340 -0.003 0.000 0.283 841 R C 0.176 176.458 176.300 -0.029 0.000 1.072 841 R CA -0.273 55.804 56.100 -0.038 0.000 1.048 841 R CB 0.628 30.905 30.300 -0.038 0.000 0.983 841 R HN 0.527 nan 8.270 nan 0.000 0.450 842 E N 0.919 121.101 120.200 -0.029 0.000 2.558 842 E HA -0.100 4.248 4.350 -0.003 0.000 0.255 842 E C 0.845 177.440 176.600 -0.008 0.000 0.968 842 E CA 1.071 57.460 56.400 -0.018 0.000 0.939 842 E CB 0.262 29.950 29.700 -0.021 0.000 0.921 842 E HN 0.803 nan 8.360 nan 0.000 0.477 843 G N 4.004 112.804 108.800 0.001 0.000 2.228 843 G HA2 -0.418 3.540 3.960 -0.003 0.000 0.270 843 G HA3 -0.418 3.540 3.960 -0.003 0.000 0.270 843 G C 0.842 175.754 174.900 0.021 0.000 0.976 843 G CA 0.771 45.878 45.100 0.011 0.000 0.636 843 G HN 0.724 nan 8.290 nan 0.000 0.542 844 E N 0.296 120.503 120.200 0.011 0.000 2.106 844 E HA -0.046 4.302 4.350 -0.003 0.000 0.192 844 E C 2.564 179.196 176.600 0.055 0.000 0.984 844 E CA 1.299 57.711 56.400 0.020 0.000 0.806 844 E CB -0.187 29.502 29.700 -0.019 0.000 0.750 844 E HN 0.505 nan 8.360 nan 0.000 0.458 845 S N 0.510 116.234 115.700 0.039 0.000 2.382 845 S HA -0.192 4.276 4.470 -0.003 0.000 0.228 845 S C 1.839 176.509 174.600 0.116 0.000 1.027 845 S CA 1.173 59.419 58.200 0.076 0.000 0.991 845 S CB -0.189 63.033 63.200 0.037 0.000 0.823 845 S HN 0.196 nan 8.310 nan 0.000 0.469 846 Q N 1.535 121.380 119.800 0.075 0.000 2.119 846 Q HA 0.061 4.399 4.340 -0.003 0.000 0.201 846 Q C 2.120 178.169 176.000 0.082 0.000 0.972 846 Q CA 1.366 57.207 55.803 0.063 0.000 0.847 846 Q CB -0.234 28.526 28.738 0.037 0.000 0.903 846 Q HN 0.448 nan 8.270 nan 0.000 0.433 847 R N -1.294 119.267 120.500 0.102 0.000 2.081 847 R HA -0.173 4.166 4.340 -0.003 0.000 0.235 847 R C 1.878 178.303 176.300 0.210 0.000 1.131 847 R CA 1.460 57.634 56.100 0.124 0.000 0.960 847 R CB -0.386 29.979 30.300 0.108 0.000 0.856 847 R HN 0.396 nan 8.270 nan 0.000 0.436 848 Y N 1.435 121.795 120.300 0.100 0.000 2.571 848 Y HA -0.026 4.522 4.550 -0.003 0.000 0.294 848 Y C 1.656 177.662 175.900 0.176 0.000 1.141 848 Y CA 0.996 59.202 58.100 0.176 0.000 1.308 848 Y CB 0.128 38.630 38.460 0.071 0.000 1.002 848 Y HN -0.018 nan 8.280 nan 0.000 0.551 849 K N 0.277 120.726 120.400 0.082 0.000 2.077 849 K HA -0.216 4.103 4.320 -0.003 0.000 0.213 849 K C -0.625 175.851 176.600 -0.207 0.000 1.051 849 K CA 2.233 58.492 56.287 -0.045 0.000 0.929 849 K CB -1.258 31.237 32.500 -0.008 0.000 0.715 849 K HN 0.316 nan 8.250 nan 0.000 0.451 850 P HA -0.139 nan 4.420 nan 0.000 0.221 850 P C 0.638 177.512 177.300 -0.710 0.000 1.145 850 P CA 1.140 63.955 63.100 -0.475 0.000 0.795 850 P CB 0.027 31.391 31.700 -0.561 0.000 0.775 851 F N -0.592 119.085 119.950 -0.454 0.000 2.710 851 F HA 0.026 4.552 4.527 -0.003 0.000 0.298 851 F C 1.965 177.463 175.800 -0.504 0.000 1.137 851 F CA 0.674 58.341 58.000 -0.556 0.000 1.444 851 F CB -0.516 38.014 39.000 -0.782 0.000 1.111 851 F HN -0.234 nan 8.300 nan 0.000 0.580 852 K N 0.301 120.489 120.400 -0.353 0.000 2.280 852 K HA -0.137 4.181 4.320 -0.003 0.000 0.202 852 K C 1.884 178.418 176.600 -0.110 0.000 1.047 852 K CA 0.760 56.959 56.287 -0.148 0.000 0.942 852 K CB -0.270 32.184 32.500 -0.076 0.000 0.739 852 K HN 0.321 nan 8.250 nan 0.000 0.457 853 Q N 0.399 120.100 119.800 -0.165 0.000 2.119 853 Q HA 0.013 4.351 4.340 -0.003 0.000 0.201 853 Q C 1.128 177.077 176.000 -0.085 0.000 0.972 853 Q CA 0.509 56.237 55.803 -0.125 0.000 0.847 853 Q CB -0.241 28.397 28.738 -0.167 0.000 0.903 853 Q HN 0.323 nan 8.270 nan 0.000 0.433 854 L N 2.680 123.828 121.223 -0.126 0.000 2.483 854 L HA -0.027 4.312 4.340 -0.003 0.000 0.275 854 L C 1.050 177.896 176.870 -0.040 0.000 1.220 854 L CA -0.127 54.644 54.840 -0.115 0.000 0.833 854 L CB 0.167 42.100 42.059 -0.209 0.000 1.102 854 L HN 0.345 nan 8.230 nan 0.000 0.490 855 H N 2.018 121.071 119.070 -0.028 0.000 2.500 855 H HA 0.133 4.688 4.556 -0.003 0.000 0.351 855 H C 0.198 175.533 175.328 0.012 0.000 1.281 855 H CA -0.795 55.252 56.048 -0.003 0.000 1.368 855 H CB 0.559 30.328 29.762 0.012 0.000 1.616 855 H HN 0.644 nan 8.280 nan 0.000 0.591 856 N N 0.068 118.782 118.700 0.023 0.000 2.727 856 N HA -0.206 4.532 4.740 -0.003 0.000 0.251 856 N C -1.249 174.207 175.510 -0.091 0.000 1.040 856 N CA 0.351 53.380 53.050 -0.035 0.000 0.712 856 N CB -0.979 37.483 38.487 -0.043 0.000 0.912 856 N HN 0.646 nan 8.380 nan 0.000 0.545 857 R N 1.221 121.686 120.500 -0.060 0.000 2.229 857 R HA 0.375 4.714 4.340 -0.003 0.000 0.328 857 R C -0.056 176.186 176.300 -0.097 0.000 1.009 857 R CA -0.425 55.638 56.100 -0.061 0.000 0.864 857 R CB 1.146 31.453 30.300 0.012 0.000 1.085 857 R HN 0.421 nan 8.270 nan 0.000 0.453 858 Q N 1.620 121.319 119.800 -0.169 0.000 2.416 858 Q HA 0.377 4.716 4.340 -0.003 0.000 0.279 858 Q C -1.116 174.747 176.000 -0.229 0.000 1.101 858 Q CA -1.268 54.414 55.803 -0.201 0.000 0.830 858 Q CB 2.285 30.866 28.738 -0.262 0.000 1.402 858 Q HN 0.249 nan 8.270 nan 0.000 0.445 859 L N 2.330 123.436 121.223 -0.196 0.000 2.270 859 L HA 0.378 4.717 4.340 -0.003 0.000 0.286 859 L C -1.475 175.290 176.870 -0.176 0.000 1.059 859 L CA 0.284 55.022 54.840 -0.171 0.000 0.839 859 L CB 0.032 42.026 42.059 -0.107 0.000 1.221 859 L HN 0.445 nan 8.230 nan 0.000 0.431 860 L N 3.139 124.210 121.223 -0.253 0.000 2.313 860 L HA 0.537 4.876 4.340 -0.003 0.000 0.268 860 L C -0.837 176.014 176.870 -0.031 0.000 1.010 860 L CA -0.819 53.918 54.840 -0.171 0.000 0.814 860 L CB 1.429 43.362 42.059 -0.210 0.000 1.304 860 L HN 0.474 nan 8.230 nan 0.000 0.441 861 W N -0.714 120.757 121.300 0.286 0.000 2.449 861 W HA 0.469 5.127 4.660 -0.003 0.000 0.331 861 W C -0.284 176.476 176.519 0.402 0.000 1.119 861 W CA -0.121 57.385 57.345 0.268 0.000 1.240 861 W CB 0.809 30.326 29.460 0.096 0.000 1.251 861 W HN 0.369 nan 8.180 nan 0.000 0.576 862 H N 0.506 119.872 119.070 0.493 0.000 3.181 862 H HA 0.452 5.006 4.556 -0.003 0.000 0.331 862 H C -0.155 175.305 175.328 0.220 0.000 0.988 862 H CA -0.443 55.728 56.048 0.204 0.000 1.449 862 H CB 0.593 30.360 29.762 0.009 0.000 1.749 862 H HN 0.547 nan 8.280 nan 0.000 0.501 863 G N 2.322 111.011 108.800 -0.185 0.000 2.410 863 G HA2 0.527 4.486 3.960 -0.003 0.000 0.330 863 G HA3 0.527 4.486 3.960 -0.003 0.000 0.330 863 G C -1.021 173.874 174.900 -0.009 0.000 1.142 863 G CA -0.361 44.770 45.100 0.051 0.000 0.902 863 G HN 0.610 nan 8.290 nan 0.000 0.491 864 S N -0.697 115.147 115.700 0.240 0.000 2.611 864 S HA 0.503 4.971 4.470 -0.003 0.000 0.268 864 S C -0.405 174.422 174.600 0.377 0.000 1.156 864 S CA -0.819 57.525 58.200 0.241 0.000 0.817 864 S CB 1.134 64.378 63.200 0.074 0.000 1.122 864 S HN 0.677 nan 8.310 nan 0.000 0.466 865 R N 0.768 121.454 120.500 0.310 0.000 2.641 865 R HA 0.215 4.554 4.340 -0.003 0.000 0.269 865 R C 1.616 178.126 176.300 0.350 0.000 1.074 865 R CA 0.626 56.883 56.100 0.262 0.000 1.133 865 R CB 0.244 30.646 30.300 0.170 0.000 1.029 865 R HN 0.859 nan 8.270 nan 0.000 0.488 866 T N -2.670 112.010 114.554 0.209 0.000 2.881 866 T HA -0.174 4.174 4.350 -0.003 0.000 0.270 866 T C 1.736 176.566 174.700 0.218 0.000 1.068 866 T CA 1.709 63.914 62.100 0.175 0.000 1.131 866 T CB -0.459 68.406 68.868 -0.004 0.000 0.871 866 T HN 0.773 nan 8.240 nan 0.000 0.479 867 T N -0.412 114.228 114.554 0.144 0.000 3.098 867 T HA 0.046 4.395 4.350 -0.003 0.000 0.266 867 T C 1.549 176.308 174.700 0.098 0.000 1.145 867 T CA 0.593 62.750 62.100 0.096 0.000 1.092 867 T CB -0.420 68.488 68.868 0.067 0.000 0.908 867 T HN 0.307 nan 8.240 nan 0.000 0.526 868 N N 0.157 118.942 118.700 0.142 0.000 2.356 868 N HA 0.253 4.992 4.740 -0.003 0.000 0.178 868 N C 0.833 176.295 175.510 -0.081 0.000 1.075 868 N CA -0.046 53.014 53.050 0.017 0.000 0.889 868 N CB -0.396 38.067 38.487 -0.041 0.000 0.999 868 N HN 0.384 nan 8.380 nan 0.000 0.464 869 F N 1.469 121.391 119.950 -0.046 0.000 2.333 869 F HA -0.042 4.483 4.527 -0.003 0.000 0.300 869 F C 2.223 177.939 175.800 -0.140 0.000 1.083 869 F CA 0.725 58.680 58.000 -0.075 0.000 1.395 869 F CB -0.325 38.635 39.000 -0.066 0.000 1.056 869 F HN 0.040 nan 8.300 nan 0.000 0.529 870 A N -0.142 122.620 122.820 -0.095 0.000 1.970 870 A HA 0.077 4.396 4.320 -0.003 0.000 0.216 870 A C 2.546 180.075 177.584 -0.091 0.000 1.170 870 A CA 1.423 53.334 52.037 -0.211 0.000 0.645 870 A CB -1.349 17.374 19.000 -0.462 0.000 0.816 870 A HN 0.373 nan 8.150 nan 0.000 0.447 871 G N -0.052 108.703 108.800 -0.074 0.000 2.396 871 G HA2 -0.085 3.874 3.960 -0.003 0.000 0.214 871 G HA3 -0.085 3.874 3.960 -0.003 0.000 0.214 871 G C 1.515 176.363 174.900 -0.086 0.000 1.166 871 G CA 0.933 46.001 45.100 -0.054 0.000 0.793 871 G HN 0.427 nan 8.290 nan 0.000 0.533 872 I N 0.455 120.935 120.570 -0.150 0.000 2.179 872 I HA -0.134 4.035 4.170 -0.003 0.000 0.242 872 I C 2.700 178.750 176.117 -0.112 0.000 1.088 872 I CA 0.835 62.019 61.300 -0.194 0.000 1.357 872 I CB -0.157 37.596 38.000 -0.411 0.000 1.051 872 I HN 0.119 nan 8.210 nan 0.000 0.409 873 L N 0.150 121.332 121.223 -0.067 0.000 2.056 873 L HA -0.176 4.162 4.340 -0.003 0.000 0.207 873 L C 2.766 179.611 176.870 -0.042 0.000 1.078 873 L CA 1.717 56.538 54.840 -0.033 0.000 0.749 873 L CB -0.671 41.383 42.059 -0.008 0.000 0.901 873 L HN 0.371 nan 8.230 nan 0.000 0.433 874 S N -1.329 114.349 115.700 -0.037 0.000 2.388 874 S HA -0.092 4.376 4.470 -0.003 0.000 0.223 874 S C 1.844 176.429 174.600 -0.025 0.000 1.034 874 S CA 0.303 58.489 58.200 -0.024 0.000 0.963 874 S CB -0.094 63.106 63.200 0.001 0.000 0.827 874 S HN 0.345 nan 8.310 nan 0.000 0.481 875 Q N 1.226 121.007 119.800 -0.032 0.000 2.391 875 Q HA 0.381 4.719 4.340 -0.003 0.000 0.211 875 Q C 1.303 177.277 176.000 -0.043 0.000 0.908 875 Q CA 0.726 56.511 55.803 -0.031 0.000 0.920 875 Q CB -0.190 28.532 28.738 -0.028 0.000 1.056 875 Q HN 0.714 nan 8.270 nan 0.000 0.523 876 G N 0.865 109.629 108.800 -0.061 0.000 2.756 876 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.678 876 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.678 876 G C -0.761 174.077 174.900 -0.103 0.000 1.349 876 G CA -0.670 44.386 45.100 -0.073 0.000 0.847 876 G HN 0.163 nan 8.290 nan 0.000 0.548 877 L N 0.447 121.592 121.223 -0.130 0.000 2.426 877 L HA 0.498 4.836 4.340 -0.003 0.000 0.271 877 L C 1.369 178.163 176.870 -0.128 0.000 1.169 877 L CA 0.036 54.765 54.840 -0.184 0.000 0.836 877 L CB 0.517 42.413 42.059 -0.272 0.000 1.112 877 L HN 0.626 nan 8.230 nan 0.000 0.465 878 R N 2.888 123.315 120.500 -0.123 0.000 2.888 878 R HA 0.662 5.000 4.340 -0.003 0.000 0.266 878 R C -1.012 175.233 176.300 -0.092 0.000 1.020 878 R CA -1.032 55.016 56.100 -0.086 0.000 0.963 878 R CB 2.178 32.441 30.300 -0.061 0.000 1.197 878 R HN 0.453 nan 8.270 nan 0.000 0.481 879 I N 1.190 121.709 120.570 -0.085 0.000 2.498 879 I HA 0.325 4.493 4.170 -0.003 0.000 0.301 879 I C 0.414 176.455 176.117 -0.127 0.000 0.984 879 I CA -0.743 60.490 61.300 -0.112 0.000 1.204 879 I CB 1.850 39.799 38.000 -0.085 0.000 1.362 879 I HN 0.669 nan 8.210 nan 0.000 0.471 880 A N 7.384 130.082 122.820 -0.203 0.000 2.483 880 A HA 0.327 4.645 4.320 -0.003 0.000 0.238 880 A C -2.175 175.280 177.584 -0.214 0.000 1.070 880 A CA -0.814 51.092 52.037 -0.219 0.000 0.770 880 A CB -0.658 18.172 19.000 -0.283 0.000 1.008 880 A HN 0.458 nan 8.150 nan 0.000 0.497 881 P HA 0.148 nan 4.420 nan 0.000 0.272 881 P C -2.201 174.980 177.300 -0.197 0.000 1.240 881 P CA -1.251 61.735 63.100 -0.190 0.000 0.791 881 P CB -0.086 31.514 31.700 -0.166 0.000 0.978 882 P HA -0.199 nan 4.420 nan 0.000 0.217 882 P C 1.184 178.441 177.300 -0.072 0.000 1.148 882 P CA 1.682 64.740 63.100 -0.069 0.000 0.834 882 P CB -0.052 31.628 31.700 -0.034 0.000 0.783 883 E N -0.449 119.698 120.200 -0.088 0.000 2.204 883 E HA 0.013 4.361 4.350 -0.003 0.000 0.194 883 E C 0.990 177.550 176.600 -0.067 0.000 0.989 883 E CA 0.473 56.849 56.400 -0.040 0.000 0.824 883 E CB -0.762 28.962 29.700 0.039 0.000 0.756 883 E HN 0.198 nan 8.360 nan 0.000 0.477 884 A N 2.583 125.251 122.820 -0.253 0.000 2.511 884 A HA 0.188 4.506 4.320 -0.003 0.000 0.242 884 A C -2.157 175.429 177.584 0.003 0.000 1.069 884 A CA -1.173 50.744 52.037 -0.201 0.000 0.763 884 A CB -0.198 18.578 19.000 -0.373 0.000 1.001 884 A HN -0.047 nan 8.150 nan 0.000 0.498 885 P HA 0.101 nan 4.420 nan 0.000 0.271 885 P C 0.890 178.239 177.300 0.083 0.000 1.216 885 P CA -0.175 62.941 63.100 0.027 0.000 0.771 885 P CB 0.920 32.607 31.700 -0.022 0.000 0.864 886 V N 2.873 122.812 119.914 0.042 0.000 2.594 886 V HA -0.186 3.932 4.120 -0.003 0.000 0.253 886 V C 2.294 178.365 176.094 -0.038 0.000 1.069 886 V CA 2.272 64.621 62.300 0.081 0.000 1.082 886 V CB -1.711 30.138 31.823 0.043 0.000 0.680 886 V HN 0.566 nan 8.190 nan 0.000 0.469 887 T N 0.683 115.083 114.554 -0.256 0.000 2.962 887 T HA -0.053 4.295 4.350 -0.003 0.000 0.270 887 T C 1.837 176.363 174.700 -0.290 0.000 1.088 887 T CA 1.172 62.941 62.100 -0.552 0.000 1.127 887 T CB -0.382 68.270 68.868 -0.361 0.000 0.883 887 T HN 0.622 nan 8.240 nan 0.000 0.493 888 G N -0.026 108.634 108.800 -0.232 0.000 2.708 888 G HA2 0.035 3.994 3.960 -0.003 0.000 0.210 888 G HA3 0.035 3.994 3.960 -0.003 0.000 0.210 888 G C -0.210 174.194 174.900 -0.826 0.000 1.141 888 G CA 0.262 45.067 45.100 -0.492 0.000 0.788 888 G HN 0.483 nan 8.290 nan 0.000 0.531 889 Y N -2.301 118.005 120.300 0.010 0.000 2.492 889 Y HA 0.423 4.972 4.550 -0.002 0.000 0.346 889 Y C 0.996 177.011 175.900 0.192 0.000 0.997 889 Y CA -1.145 56.997 58.100 0.070 0.000 1.025 889 Y CB 1.828 40.366 38.460 0.130 0.000 1.263 889 Y HN -0.069 nan 8.280 nan 0.000 0.454 890 M N 0.908 120.651 119.600 0.238 0.000 2.082 890 M HA -0.153 4.325 4.480 -0.003 0.000 0.258 890 M C -0.054 176.183 176.300 -0.105 0.000 1.069 890 M CA 2.338 57.646 55.300 0.012 0.000 1.102 890 M CB -0.006 32.518 32.600 -0.127 0.000 1.336 890 M HN 0.717 nan 8.290 nan 0.000 0.404 891 F N 0.621 120.862 119.950 0.485 0.000 2.791 891 F HA 0.472 4.998 4.527 -0.002 0.000 0.308 891 F C 0.819 176.884 175.800 0.443 0.000 1.138 891 F CA 0.316 58.535 58.000 0.364 0.000 1.294 891 F CB 0.109 39.244 39.000 0.224 0.000 0.975 891 F HN 0.386 nan 8.300 nan 0.000 0.512 892 G N 0.830 110.007 108.800 0.629 0.000 2.685 892 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.387 892 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.387 892 G C -0.497 174.615 174.900 0.352 0.000 1.324 892 G CA -1.167 44.234 45.100 0.502 0.000 0.878 892 G HN 0.141 nan 8.290 nan 0.000 0.527 893 K N 1.249 121.751 120.400 0.171 0.000 2.127 893 K HA 0.493 4.811 4.320 -0.003 0.000 0.261 893 K C 0.783 177.370 176.600 -0.021 0.000 1.129 893 K CA 0.469 56.684 56.287 -0.120 0.000 0.993 893 K CB 0.588 32.991 32.500 -0.162 0.000 1.410 893 K HN 0.956 nan 8.250 nan 0.000 0.380 894 G N 1.815 110.539 108.800 -0.127 0.000 3.135 894 G HA2 0.597 4.555 3.960 -0.003 0.000 0.278 894 G HA3 0.597 4.555 3.960 -0.003 0.000 0.278 894 G C -0.977 173.805 174.900 -0.195 0.000 1.302 894 G CA -0.804 44.066 45.100 -0.383 0.000 0.880 894 G HN 0.325 nan 8.290 nan 0.000 0.574 895 I N 0.563 120.980 120.570 -0.255 0.000 2.378 895 I HA 0.351 4.519 4.170 -0.003 0.000 0.291 895 I C -1.169 174.857 176.117 -0.153 0.000 0.992 895 I CA -0.659 60.573 61.300 -0.114 0.000 1.154 895 I CB 1.663 39.598 38.000 -0.107 0.000 1.315 895 I HN 0.254 nan 8.210 nan 0.000 0.448 896 Y N 5.632 125.779 120.300 -0.254 0.000 2.334 896 Y HA 0.608 5.156 4.550 -0.003 0.000 0.328 896 Y C -0.325 175.347 175.900 -0.380 0.000 1.130 896 Y CA -0.603 57.401 58.100 -0.161 0.000 1.163 896 Y CB 1.021 39.428 38.460 -0.089 0.000 1.207 896 Y HN 0.300 nan 8.280 nan 0.000 0.471 897 F N 0.080 120.215 119.950 0.308 0.000 2.664 897 F HA 0.839 5.364 4.527 -0.002 0.000 0.317 897 F C -0.337 175.711 175.800 0.413 0.000 1.108 897 F CA -1.203 56.997 58.000 0.334 0.000 0.957 897 F CB 1.720 40.870 39.000 0.250 0.000 1.365 897 F HN 0.478 nan 8.300 nan 0.000 0.475 898 A N 0.105 123.322 122.820 0.663 0.000 2.556 898 A HA 0.606 4.925 4.320 -0.003 0.000 0.294 898 A C -1.024 176.963 177.584 0.670 0.000 1.091 898 A CA -0.536 51.859 52.037 0.598 0.000 0.704 898 A CB 1.255 20.500 19.000 0.409 0.000 1.300 898 A HN 0.772 nan 8.150 nan 0.000 0.406 899 D N -0.207 120.581 120.400 0.646 0.000 2.398 899 D HA 0.155 4.794 4.640 -0.003 0.000 0.210 899 D C -0.035 176.625 176.300 0.599 0.000 1.094 899 D CA 0.244 54.620 54.000 0.628 0.000 0.839 899 D CB 0.147 41.269 40.800 0.536 0.000 0.963 899 D HN 0.233 nan 8.370 nan 0.000 0.506 900 M N 1.531 121.363 119.600 0.386 0.000 2.066 900 M HA 0.179 4.657 4.480 -0.003 0.000 0.340 900 M C 1.149 177.338 176.300 -0.185 0.000 1.053 900 M CA -0.672 54.694 55.300 0.109 0.000 0.983 900 M CB 1.765 34.328 32.600 -0.063 0.000 1.520 900 M HN -0.131 nan 8.290 nan 0.000 0.428 901 V N 3.818 123.414 119.914 -0.529 0.000 2.380 901 V HA -0.280 3.839 4.120 -0.003 0.000 0.251 901 V C 2.061 177.719 176.094 -0.726 0.000 1.063 901 V CA 3.037 64.600 62.300 -1.228 0.000 1.055 901 V CB -0.039 31.008 31.823 -1.294 0.000 0.657 901 V HN 1.012 nan 8.190 nan 0.000 0.455 902 S N -0.520 114.866 115.700 -0.523 0.000 2.402 902 S HA -0.265 4.203 4.470 -0.003 0.000 0.229 902 S C 2.035 176.480 174.600 -0.257 0.000 1.021 902 S CA 1.613 59.567 58.200 -0.410 0.000 0.974 902 S CB -0.550 62.392 63.200 -0.429 0.000 0.800 902 S HN 0.738 nan 8.310 nan 0.000 0.484 903 K N 1.297 121.609 120.400 -0.148 0.000 2.063 903 K HA -0.055 4.264 4.320 -0.003 0.000 0.208 903 K C 2.283 178.933 176.600 0.084 0.000 1.048 903 K CA 1.621 57.905 56.287 -0.005 0.000 0.928 903 K CB -0.413 32.156 32.500 0.115 0.000 0.713 903 K HN 0.350 nan 8.250 nan 0.000 0.442 904 S N 0.172 115.897 115.700 0.042 0.000 2.345 904 S HA -0.060 4.408 4.470 -0.003 0.000 0.219 904 S C 1.980 176.626 174.600 0.077 0.000 1.031 904 S CA 0.964 59.236 58.200 0.121 0.000 0.984 904 S CB -0.318 62.919 63.200 0.061 0.000 0.874 904 S HN 0.538 nan 8.310 nan 0.000 0.451 905 A N 2.552 125.318 122.820 -0.089 0.000 1.997 905 A HA -0.217 4.101 4.320 -0.003 0.000 0.221 905 A C 1.736 179.320 177.584 0.000 0.000 1.172 905 A CA 1.778 53.806 52.037 -0.015 0.000 0.645 905 A CB -0.784 18.135 19.000 -0.135 0.000 0.813 905 A HN 0.473 nan 8.150 nan 0.000 0.454 906 N N -1.377 117.234 118.700 -0.148 0.000 2.443 906 N HA -0.125 4.614 4.740 -0.003 0.000 0.184 906 N C 0.760 175.878 175.510 -0.655 0.000 1.037 906 N CA 1.154 53.984 53.050 -0.366 0.000 0.896 906 N CB -0.460 37.712 38.487 -0.524 0.000 0.959 906 N HN 0.716 nan 8.380 nan 0.000 0.442 907 Y N -0.807 119.325 120.300 -0.279 0.000 2.466 907 Y HA 0.123 4.672 4.550 -0.003 0.000 0.272 907 Y C 1.933 177.703 175.900 -0.216 0.000 1.169 907 Y CA -0.257 57.644 58.100 -0.332 0.000 1.285 907 Y CB -0.123 38.248 38.460 -0.149 0.000 1.078 907 Y HN 0.049 nan 8.280 nan 0.000 0.523 908 C N -0.976 118.261 119.300 -0.105 0.000 2.448 908 C HA -0.088 4.370 4.460 -0.003 0.000 0.280 908 C C 0.562 175.515 174.990 -0.062 0.000 1.398 908 C CA 0.562 59.564 59.018 -0.026 0.000 1.774 908 C CB -1.183 26.506 27.740 -0.085 0.000 1.888 908 C HN 0.611 nan 8.230 nan 0.000 0.519 909 H N 1.143 120.112 119.070 -0.167 0.000 2.748 909 H HA -0.138 4.416 4.556 -0.003 0.000 0.322 909 H C 0.693 175.865 175.328 -0.260 0.000 1.208 909 H CA 1.210 57.149 56.048 -0.182 0.000 1.151 909 H CB -1.828 27.866 29.762 -0.113 0.000 1.505 909 H HN 0.627 nan 8.280 nan 0.000 0.429 910 T N -1.722 112.606 114.554 -0.375 0.000 2.810 910 T HA 0.686 5.034 4.350 -0.003 0.000 0.277 910 T C 0.861 175.377 174.700 -0.307 0.000 0.973 910 T CA -0.094 61.743 62.100 -0.438 0.000 0.949 910 T CB 2.855 71.150 68.868 -0.954 0.000 1.075 910 T HN 0.519 nan 8.240 nan 0.000 0.537 911 S N -1.522 113.976 115.700 -0.336 0.000 2.636 911 S HA 0.292 4.760 4.470 -0.003 0.000 0.268 911 S C 0.689 174.950 174.600 -0.565 0.000 1.159 911 S CA -0.881 56.993 58.200 -0.543 0.000 0.815 911 S CB 1.488 64.493 63.200 -0.325 0.000 1.130 911 S HN 0.760 nan 8.310 nan 0.000 0.471 912 Q N 0.080 119.488 119.800 -0.654 0.000 2.181 912 Q HA -0.114 4.225 4.340 -0.003 0.000 0.205 912 Q C 2.094 178.004 176.000 -0.151 0.000 0.980 912 Q CA 1.846 57.456 55.803 -0.322 0.000 0.862 912 Q CB -0.536 28.067 28.738 -0.226 0.000 0.905 912 Q HN 0.881 nan 8.270 nan 0.000 0.429 913 A N 0.166 122.888 122.820 -0.164 0.000 1.968 913 A HA -0.097 4.222 4.320 -0.003 0.000 0.217 913 A C 0.623 178.155 177.584 -0.087 0.000 1.169 913 A CA 1.251 53.226 52.037 -0.104 0.000 0.638 913 A CB 0.191 19.130 19.000 -0.103 0.000 0.812 913 A HN 0.318 nan 8.150 nan 0.000 0.446 914 D N -1.854 118.478 120.400 -0.115 0.000 2.405 914 D HA 0.241 4.880 4.640 -0.003 0.000 0.264 914 D C -2.172 174.063 176.300 -0.109 0.000 1.240 914 D CA -1.542 52.401 54.000 -0.096 0.000 0.893 914 D CB 1.338 42.072 40.800 -0.110 0.000 1.198 914 D HN 0.082 nan 8.370 nan 0.000 0.514 915 P HA 0.059 nan 4.420 nan 0.000 0.231 915 P C 0.452 177.777 177.300 0.041 0.000 1.168 915 P CA -0.007 63.120 63.100 0.045 0.000 0.779 915 P CB 0.642 32.436 31.700 0.157 0.000 0.844 916 I N 1.082 121.658 120.570 0.010 0.000 2.416 916 I HA 0.346 4.514 4.170 -0.003 0.000 0.288 916 I C 1.136 177.236 176.117 -0.028 0.000 1.051 916 I CA -0.068 61.258 61.300 0.042 0.000 1.375 916 I CB 0.456 38.474 38.000 0.030 0.000 1.407 916 I HN -0.099 nan 8.210 nan 0.000 0.516 917 G N 6.617 115.455 108.800 0.064 0.000 2.574 917 G HA2 0.733 4.691 3.960 -0.003 0.000 0.299 917 G HA3 0.733 4.691 3.960 -0.003 0.000 0.299 917 G C -1.151 173.770 174.900 0.035 0.000 1.298 917 G CA -0.627 44.482 45.100 0.015 0.000 0.952 917 G HN 0.422 nan 8.290 nan 0.000 0.477 918 L N 0.910 122.077 121.223 -0.092 0.000 2.334 918 L HA 0.692 5.030 4.340 -0.003 0.000 0.276 918 L C -0.462 176.413 176.870 0.008 0.000 1.014 918 L CA -0.892 53.809 54.840 -0.232 0.000 0.815 918 L CB 2.098 43.594 42.059 -0.939 0.000 1.268 918 L HN 0.390 nan 8.230 nan 0.000 0.428 919 I N 2.298 122.960 120.570 0.153 0.000 2.802 919 I HA 0.446 4.614 4.170 -0.003 0.000 0.298 919 I C -1.366 175.019 176.117 0.447 0.000 1.176 919 I CA -0.578 60.928 61.300 0.344 0.000 1.025 919 I CB 2.526 40.664 38.000 0.230 0.000 1.243 919 I HN 0.486 nan 8.210 nan 0.000 0.424 920 L N 6.660 128.199 121.223 0.527 0.000 2.331 920 L HA 0.541 4.879 4.340 -0.003 0.000 0.275 920 L C -1.006 176.127 176.870 0.438 0.000 1.022 920 L CA -0.813 54.311 54.840 0.472 0.000 0.812 920 L CB 1.851 44.170 42.059 0.433 0.000 1.257 920 L HN 0.450 nan 8.230 nan 0.000 0.435 921 L N 1.905 123.306 121.223 0.296 0.000 2.316 921 L HA 0.594 4.932 4.340 -0.003 0.000 0.280 921 L C 0.010 176.938 176.870 0.097 0.000 1.006 921 L CA -0.295 54.609 54.840 0.106 0.000 0.836 921 L CB 1.593 43.678 42.059 0.044 0.000 1.221 921 L HN 0.677 nan 8.230 nan 0.000 0.418 922 G N 1.998 110.825 108.800 0.046 0.000 2.448 922 G HA2 0.369 4.328 3.960 -0.003 0.000 0.324 922 G HA3 0.369 4.328 3.960 -0.003 0.000 0.324 922 G C -1.231 173.525 174.900 -0.240 0.000 1.203 922 G CA -0.379 44.678 45.100 -0.071 0.000 0.954 922 G HN 0.530 nan 8.290 nan 0.000 0.480 923 E N 0.469 120.499 120.200 -0.284 0.000 2.194 923 E HA 0.372 4.720 4.350 -0.003 0.000 0.284 923 E C -0.750 175.627 176.600 -0.372 0.000 1.035 923 E CA -0.520 55.698 56.400 -0.303 0.000 0.836 923 E CB 1.526 31.049 29.700 -0.295 0.000 1.070 923 E HN 0.349 nan 8.360 nan 0.000 0.401 924 V N 3.100 122.804 119.914 -0.350 0.000 2.444 924 V HA 0.654 4.772 4.120 -0.003 0.000 0.294 924 V C -0.492 175.513 176.094 -0.148 0.000 1.022 924 V CA -0.463 61.643 62.300 -0.323 0.000 0.850 924 V CB 1.242 32.670 31.823 -0.659 0.000 0.992 924 V HN 0.748 nan 8.190 nan 0.000 0.426 925 A N 6.504 129.327 122.820 0.005 0.000 2.545 925 A HA 0.478 4.796 4.320 -0.003 0.000 0.297 925 A C 0.776 178.315 177.584 -0.074 0.000 1.340 925 A CA -0.150 51.883 52.037 -0.007 0.000 1.016 925 A CB -0.225 18.802 19.000 0.044 0.000 1.122 925 A HN 1.063 nan 8.150 nan 0.000 0.537 926 L N 2.758 123.924 121.223 -0.094 0.000 2.127 926 L HA 0.188 4.526 4.340 -0.003 0.000 0.203 926 L C 2.032 178.896 176.870 -0.009 0.000 1.080 926 L CA 0.944 55.755 54.840 -0.048 0.000 0.768 926 L CB -0.831 41.191 42.059 -0.062 0.000 0.924 926 L HN 0.971 nan 8.230 nan 0.000 0.444 927 G N 0.706 109.392 108.800 -0.190 0.000 2.574 927 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.286 927 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.286 927 G C -0.071 174.809 174.900 -0.033 0.000 1.212 927 G CA 0.001 44.913 45.100 -0.314 0.000 0.979 927 G HN 0.346 nan 8.290 nan 0.000 0.557 928 N N 1.507 120.378 118.700 0.284 0.000 2.408 928 N HA 0.447 5.185 4.740 -0.003 0.000 0.257 928 N C 0.291 175.859 175.510 0.096 0.000 1.064 928 N CA 0.196 53.355 53.050 0.182 0.000 0.952 928 N CB 0.825 39.367 38.487 0.092 0.000 1.093 928 N HN 0.484 nan 8.380 nan 0.000 0.490 929 M N 1.905 121.580 119.600 0.125 0.000 2.216 929 M HA 0.124 4.602 4.480 -0.003 0.000 0.356 929 M C -0.243 176.158 176.300 0.167 0.000 1.205 929 M CA -0.611 54.769 55.300 0.134 0.000 1.122 929 M CB 0.755 33.437 32.600 0.137 0.000 1.571 929 M HN 0.346 nan 8.290 nan 0.000 0.464 930 Y N 3.911 124.209 120.300 -0.004 0.000 2.613 930 Y HA 0.177 4.725 4.550 -0.003 0.000 0.354 930 Y C -0.350 175.529 175.900 -0.035 0.000 1.063 930 Y CA -0.920 57.167 58.100 -0.021 0.000 1.384 930 Y CB -0.173 38.270 38.460 -0.029 0.000 1.199 930 Y HN 0.581 nan 8.280 nan 0.000 0.517 931 E N 6.771 126.961 120.200 -0.018 0.000 2.257 931 E HA 0.313 4.661 4.350 -0.003 0.000 0.278 931 E C -0.829 175.605 176.600 -0.276 0.000 1.049 931 E CA -0.166 56.150 56.400 -0.140 0.000 0.876 931 E CB 1.129 30.806 29.700 -0.038 0.000 1.035 931 E HN 0.570 nan 8.360 nan 0.000 0.419 932 L N 2.572 123.629 121.223 -0.278 0.000 2.341 932 L HA 0.370 4.708 4.340 -0.003 0.000 0.267 932 L C 0.814 177.654 176.870 -0.050 0.000 1.009 932 L CA -0.759 53.964 54.840 -0.194 0.000 0.819 932 L CB 1.730 43.695 42.059 -0.158 0.000 1.323 932 L HN 0.467 nan 8.230 nan 0.000 0.425 933 K N 0.211 120.610 120.400 -0.002 0.000 2.380 933 K HA 0.201 4.519 4.320 -0.003 0.000 0.198 933 K C 0.038 176.676 176.600 0.063 0.000 1.070 933 K CA 0.087 56.390 56.287 0.027 0.000 1.040 933 K CB 0.749 33.251 32.500 0.003 0.000 0.903 933 K HN 0.521 nan 8.250 nan 0.000 0.549 934 N N 0.212 118.960 118.700 0.081 0.000 2.284 934 N HA 0.357 5.095 4.740 -0.003 0.000 0.289 934 N C -1.439 174.077 175.510 0.011 0.000 1.179 934 N CA -0.510 52.562 53.050 0.037 0.000 0.774 934 N CB 1.775 40.258 38.487 -0.007 0.000 1.548 934 N HN -0.026 nan 8.380 nan 0.000 0.473 935 A N 1.225 123.923 122.820 -0.203 0.000 2.565 935 A HA 0.278 4.597 4.320 -0.003 0.000 0.237 935 A C -0.114 177.265 177.584 -0.342 0.000 1.053 935 A CA 0.534 52.259 52.037 -0.520 0.000 0.755 935 A CB 0.143 18.869 19.000 -0.455 0.000 0.980 935 A HN 0.444 nan 8.150 nan 0.000 0.506 936 S N 0.871 116.370 115.700 -0.335 0.000 2.603 936 S HA 0.407 4.875 4.470 -0.003 0.000 0.274 936 S C -1.003 173.546 174.600 -0.086 0.000 1.168 936 S CA -0.734 57.370 58.200 -0.160 0.000 0.963 936 S CB 0.436 63.678 63.200 0.070 0.000 1.078 936 S HN 0.682 nan 8.310 nan 0.000 0.477 937 H N 4.934 124.068 119.070 0.108 0.000 2.998 937 H HA 0.226 4.780 4.556 -0.003 0.000 0.241 937 H C 0.236 175.645 175.328 0.134 0.000 1.852 937 H CA -0.428 55.700 56.048 0.133 0.000 1.419 937 H CB -0.636 29.183 29.762 0.095 0.000 1.793 937 H HN 0.443 nan 8.280 nan 0.000 0.553 938 I N 2.400 123.127 120.570 0.262 0.000 2.769 938 I HA -0.113 4.056 4.170 -0.003 0.000 0.285 938 I C 1.401 177.554 176.117 0.061 0.000 1.173 938 I CA 0.562 61.943 61.300 0.136 0.000 1.389 938 I CB -0.120 37.933 38.000 0.089 0.000 1.404 938 I HN 0.330 nan 8.210 nan 0.000 0.544 939 T N 5.118 119.686 114.554 0.024 0.000 3.039 939 T HA 0.078 4.426 4.350 -0.003 0.000 0.250 939 T C 0.861 175.518 174.700 -0.070 0.000 1.052 939 T CA 0.438 62.541 62.100 0.005 0.000 1.125 939 T CB 0.530 69.415 68.868 0.028 0.000 0.908 939 T HN 0.479 nan 8.240 nan 0.000 0.473 940 K N 0.216 120.552 120.400 -0.106 0.000 2.532 940 K HA 0.527 4.845 4.320 -0.003 0.000 0.265 940 K C -1.997 174.492 176.600 -0.185 0.000 0.948 940 K CA -0.839 55.364 56.287 -0.139 0.000 0.842 940 K CB 1.840 34.295 32.500 -0.075 0.000 1.392 940 K HN -0.111 nan 8.250 nan 0.000 0.436 941 L N 3.381 124.480 121.223 -0.207 0.000 2.350 941 L HA 0.411 4.749 4.340 -0.003 0.000 0.275 941 L C -2.224 174.521 176.870 -0.208 0.000 1.099 941 L CA -1.697 53.016 54.840 -0.212 0.000 0.808 941 L CB 0.712 42.667 42.059 -0.173 0.000 1.149 941 L HN 0.521 nan 8.230 nan 0.000 0.442 942 P HA 0.067 nan 4.420 nan 0.000 0.265 942 P C -0.946 176.207 177.300 -0.247 0.000 1.222 942 P CA -0.354 62.548 63.100 -0.331 0.000 0.767 942 P CB 0.180 31.514 31.700 -0.610 0.000 0.801 943 K N 2.820 123.123 120.400 -0.163 0.000 2.548 943 K HA -0.009 4.309 4.320 -0.003 0.000 0.277 943 K C 1.551 178.065 176.600 -0.143 0.000 1.001 943 K CA 1.534 57.749 56.287 -0.120 0.000 1.102 943 K CB -0.717 31.734 32.500 -0.081 0.000 0.848 943 K HN 0.878 nan 8.250 nan 0.000 0.487 944 G N 1.849 110.562 108.800 -0.145 0.000 2.254 944 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.225 944 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.225 944 G C -0.119 174.567 174.900 -0.357 0.000 1.003 944 G CA -0.139 44.855 45.100 -0.177 0.000 0.622 944 G HN 0.443 nan 8.290 nan 0.000 0.507 945 K N 0.134 120.324 120.400 -0.351 0.000 2.098 945 K HA 0.690 5.009 4.320 -0.003 0.000 0.258 945 K C 0.392 176.732 176.600 -0.432 0.000 0.973 945 K CA -0.409 55.656 56.287 -0.370 0.000 0.898 945 K CB 1.116 33.490 32.500 -0.211 0.000 1.057 945 K HN 0.514 nan 8.250 nan 0.000 0.447 946 H N -1.610 117.496 119.070 0.060 0.000 3.046 946 H HA 0.126 4.680 4.556 -0.003 0.000 0.262 946 H C -0.000 175.392 175.328 0.107 0.000 1.044 946 H CA -0.155 55.938 56.048 0.075 0.000 1.209 946 H CB 0.889 30.683 29.762 0.053 0.000 1.507 946 H HN 0.660 nan 8.280 nan 0.000 0.507 947 S N -0.522 115.295 115.700 0.194 0.000 2.636 947 S HA 0.527 4.996 4.470 -0.003 0.000 0.268 947 S C -1.238 173.491 174.600 0.214 0.000 1.159 947 S CA -1.013 57.317 58.200 0.217 0.000 0.815 947 S CB 1.777 65.065 63.200 0.147 0.000 1.130 947 S HN -0.086 nan 8.310 nan 0.000 0.471 948 V N 1.305 121.331 119.914 0.186 0.000 2.667 948 V HA 0.743 4.862 4.120 -0.003 0.000 0.308 948 V C -0.495 175.522 176.094 -0.129 0.000 1.048 948 V CA -0.592 61.726 62.300 0.031 0.000 0.928 948 V CB 1.828 33.637 31.823 -0.024 0.000 1.004 948 V HN 0.878 nan 8.190 nan 0.000 0.444 949 K N 2.637 122.893 120.400 -0.241 0.000 2.656 949 K HA 0.393 4.712 4.320 -0.003 0.000 0.241 949 K C -0.154 176.207 176.600 -0.398 0.000 0.967 949 K CA -0.285 55.822 56.287 -0.300 0.000 0.946 949 K CB 1.371 33.806 32.500 -0.108 0.000 1.164 949 K HN 0.916 nan 8.250 nan 0.000 0.459 950 G N 4.885 113.377 108.800 -0.515 0.000 2.360 950 G HA2 0.247 4.206 3.960 -0.003 0.000 0.279 950 G HA3 0.247 4.206 3.960 -0.003 0.000 0.279 950 G C 0.168 174.975 174.900 -0.156 0.000 1.189 950 G CA -0.388 44.539 45.100 -0.288 0.000 0.941 950 G HN 0.518 nan 8.290 nan 0.000 0.445 951 L N 2.501 123.673 121.223 -0.086 0.000 2.367 951 L HA 0.482 4.820 4.340 -0.003 0.000 0.275 951 L C 1.149 178.008 176.870 -0.017 0.000 1.129 951 L CA -0.365 54.441 54.840 -0.055 0.000 0.839 951 L CB 0.936 42.974 42.059 -0.035 0.000 1.133 951 L HN 0.568 nan 8.230 nan 0.000 0.453 952 G N 1.707 110.499 108.800 -0.012 0.000 2.597 952 G HA2 0.392 4.350 3.960 -0.003 0.000 0.317 952 G HA3 0.392 4.350 3.960 -0.003 0.000 0.317 952 G C 0.219 175.098 174.900 -0.036 0.000 1.230 952 G CA -0.558 44.529 45.100 -0.023 0.000 0.996 952 G HN 0.659 nan 8.290 nan 0.000 0.490 953 K N -0.957 119.388 120.400 -0.092 0.000 2.228 953 K HA 0.077 4.395 4.320 -0.003 0.000 0.202 953 K C 0.456 177.032 176.600 -0.039 0.000 1.051 953 K CA 0.896 57.139 56.287 -0.073 0.000 0.960 953 K CB 0.127 32.561 32.500 -0.110 0.000 0.743 953 K HN 0.392 nan 8.250 nan 0.000 0.458 954 T N 0.480 115.012 114.554 -0.037 0.000 2.887 954 T HA 0.682 5.031 4.350 -0.003 0.000 0.288 954 T C -0.922 173.885 174.700 0.179 0.000 1.021 954 T CA -0.812 61.336 62.100 0.081 0.000 1.000 954 T CB 2.008 70.962 68.868 0.144 0.000 1.034 954 T HN 0.189 nan 8.240 nan 0.000 0.467 955 A N 2.679 125.604 122.820 0.175 0.000 2.586 955 A HA 0.794 5.112 4.320 -0.003 0.000 0.291 955 A C -3.240 174.445 177.584 0.169 0.000 1.062 955 A CA -1.570 50.585 52.037 0.197 0.000 0.666 955 A CB 0.633 19.733 19.000 0.166 0.000 1.281 955 A HN 0.551 nan 8.150 nan 0.000 0.421 956 P HA 0.178 nan 4.420 nan 0.000 0.269 956 P C -0.905 176.459 177.300 0.107 0.000 1.215 956 P CA 0.156 63.347 63.100 0.152 0.000 0.780 956 P CB 0.418 32.222 31.700 0.174 0.000 0.898 957 D N 3.566 124.015 120.400 0.082 0.000 2.363 957 D HA 0.004 4.643 4.640 -0.003 0.000 0.263 957 D C -1.116 175.211 176.300 0.045 0.000 1.258 957 D CA -1.915 52.120 54.000 0.058 0.000 0.907 957 D CB 0.293 41.122 40.800 0.047 0.000 1.107 957 D HN 0.210 nan 8.370 nan 0.000 0.495 958 P HA -0.181 nan 4.420 nan 0.000 0.221 958 P C 1.144 178.456 177.300 0.020 0.000 1.145 958 P CA 1.139 64.260 63.100 0.034 0.000 0.795 958 P CB -0.059 31.665 31.700 0.040 0.000 0.775 959 T N -2.599 111.967 114.554 0.020 0.000 2.951 959 T HA 0.065 4.413 4.350 -0.003 0.000 0.268 959 T C 1.946 176.649 174.700 0.005 0.000 1.073 959 T CA 1.025 63.133 62.100 0.013 0.000 1.134 959 T CB -0.837 68.040 68.868 0.014 0.000 0.884 959 T HN 0.044 nan 8.240 nan 0.000 0.479 960 A N 1.129 123.953 122.820 0.005 0.000 2.218 960 A HA 0.299 4.618 4.320 -0.003 0.000 0.209 960 A C 1.339 178.908 177.584 -0.026 0.000 1.168 960 A CA 0.055 52.089 52.037 -0.005 0.000 0.804 960 A CB -0.761 18.242 19.000 0.004 0.000 0.834 960 A HN 0.470 nan 8.150 nan 0.000 0.482 961 T N 1.822 116.359 114.554 -0.028 0.000 2.738 961 T HA 0.212 4.561 4.350 -0.003 0.000 0.277 961 T C 0.456 175.119 174.700 -0.062 0.000 0.981 961 T CA 1.044 63.111 62.100 -0.056 0.000 1.211 961 T CB 0.084 68.928 68.868 -0.039 0.000 0.932 961 T HN 0.428 nan 8.240 nan 0.000 0.522 962 T N 2.614 117.114 114.554 -0.091 0.000 2.893 962 T HA 0.603 4.951 4.350 -0.003 0.000 0.281 962 T C -0.019 174.631 174.700 -0.083 0.000 1.027 962 T CA -0.493 61.562 62.100 -0.075 0.000 0.953 962 T CB 1.376 70.202 68.868 -0.070 0.000 1.434 962 T HN 0.521 nan 8.240 nan 0.000 0.597 963 T N 1.336 115.852 114.554 -0.064 0.000 2.903 963 T HA 0.675 5.024 4.350 -0.003 0.000 0.299 963 T C -1.598 173.076 174.700 -0.044 0.000 1.093 963 T CA -0.560 61.507 62.100 -0.055 0.000 1.002 963 T CB 1.111 69.959 68.868 -0.033 0.000 1.127 963 T HN 0.506 nan 8.240 nan 0.000 0.488 964 L N 2.609 123.811 121.223 -0.034 0.000 2.541 964 L HA 0.356 4.694 4.340 -0.003 0.000 0.266 964 L C -0.793 176.081 176.870 0.006 0.000 0.966 964 L CA -0.346 54.488 54.840 -0.009 0.000 0.871 964 L CB 1.348 43.405 42.059 -0.002 0.000 1.232 964 L HN 0.830 nan 8.230 nan 0.000 0.408 965 D N 3.640 124.046 120.400 0.011 0.000 2.837 965 D HA -0.182 4.456 4.640 -0.003 0.000 0.230 965 D C 1.051 177.356 176.300 0.009 0.000 1.152 965 D CA 1.935 55.944 54.000 0.014 0.000 0.736 965 D CB -0.583 40.230 40.800 0.022 0.000 1.084 965 D HN 1.152 nan 8.370 nan 0.000 0.429 966 G N -2.459 106.342 108.800 0.002 0.000 2.179 966 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.260 966 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.260 966 G C 0.351 175.249 174.900 -0.004 0.000 0.977 966 G CA 0.231 45.332 45.100 0.002 0.000 0.641 966 G HN 0.855 nan 8.290 nan 0.000 0.533 967 V N 1.180 121.085 119.914 -0.016 0.000 2.427 967 V HA 0.433 4.551 4.120 -0.003 0.000 0.286 967 V C 0.567 176.624 176.094 -0.062 0.000 1.034 967 V CA -0.911 61.368 62.300 -0.035 0.000 0.893 967 V CB 1.730 33.528 31.823 -0.041 0.000 0.982 967 V HN 0.369 nan 8.190 nan 0.000 0.452 968 E N 2.622 122.777 120.200 -0.076 0.000 2.376 968 E HA 0.272 4.621 4.350 -0.003 0.000 0.266 968 E C -0.979 175.526 176.600 -0.159 0.000 1.009 968 E CA -0.154 56.186 56.400 -0.099 0.000 0.902 968 E CB 1.376 31.027 29.700 -0.082 0.000 0.972 968 E HN 0.482 nan 8.360 nan 0.000 0.439 969 V N 5.851 125.644 119.914 -0.203 0.000 2.304 969 V HA 0.193 4.311 4.120 -0.003 0.000 0.278 969 V C -2.011 173.836 176.094 -0.412 0.000 1.018 969 V CA -1.589 60.488 62.300 -0.372 0.000 0.814 969 V CB 1.190 32.787 31.823 -0.376 0.000 1.021 969 V HN 0.605 nan 8.190 nan 0.000 0.440 970 P HA 0.111 nan 4.420 nan 0.000 0.220 970 P C 0.483 177.633 177.300 -0.249 0.000 1.806 970 P CA -0.260 62.713 63.100 -0.211 0.000 0.976 970 P CB 0.312 31.993 31.700 -0.032 0.000 1.952 971 L N -1.711 119.291 121.223 -0.368 0.000 2.645 971 L HA 0.367 4.705 4.340 -0.003 0.000 0.235 971 L C 0.936 177.831 176.870 0.041 0.000 1.150 971 L CA -0.256 54.481 54.840 -0.171 0.000 0.911 971 L CB -1.399 40.537 42.059 -0.205 0.000 1.077 971 L HN -0.065 nan 8.230 nan 0.000 0.438 972 G N 0.109 108.928 108.800 0.031 0.000 2.594 972 G HA2 0.068 4.026 3.960 -0.003 0.000 0.243 972 G HA3 0.068 4.026 3.960 -0.003 0.000 0.243 972 G C -0.331 174.629 174.900 0.100 0.000 1.229 972 G CA -0.438 44.697 45.100 0.058 0.000 0.843 972 G HN 0.389 nan 8.290 nan 0.000 0.578 973 N N -0.513 118.235 118.700 0.080 0.000 2.492 973 N HA 0.341 5.079 4.740 -0.003 0.000 0.260 973 N C 0.900 176.464 175.510 0.091 0.000 1.215 973 N CA 0.796 53.895 53.050 0.082 0.000 0.923 973 N CB 0.597 39.118 38.487 0.057 0.000 1.092 973 N HN 0.612 nan 8.380 nan 0.000 0.448 974 G N 2.744 111.604 108.800 0.100 0.000 2.254 974 G HA2 0.276 4.234 3.960 -0.003 0.000 0.253 974 G HA3 0.276 4.234 3.960 -0.003 0.000 0.253 974 G C -0.390 174.564 174.900 0.089 0.000 1.246 974 G CA -0.037 45.130 45.100 0.113 0.000 0.946 974 G HN 0.432 nan 8.290 nan 0.000 0.474 975 I N 0.725 121.348 120.570 0.089 0.000 3.002 975 I HA 0.338 4.507 4.170 -0.003 0.000 0.310 975 I C 0.515 176.670 176.117 0.062 0.000 1.087 975 I CA -0.966 60.373 61.300 0.065 0.000 1.017 975 I CB 1.771 39.804 38.000 0.055 0.000 1.226 975 I HN 0.310 nan 8.210 nan 0.000 0.443 976 S N 1.311 117.036 115.700 0.042 0.000 2.565 976 S HA 0.197 4.665 4.470 -0.003 0.000 0.276 976 S C 1.178 175.797 174.600 0.031 0.000 1.326 976 S CA -0.296 57.921 58.200 0.029 0.000 1.045 976 S CB 0.843 64.052 63.200 0.015 0.000 0.918 976 S HN 0.789 nan 8.310 nan 0.000 0.505 977 T N -0.771 113.799 114.554 0.027 0.000 3.065 977 T HA 0.353 4.701 4.350 -0.003 0.000 0.252 977 T C 1.479 176.191 174.700 0.021 0.000 1.099 977 T CA 0.555 62.673 62.100 0.030 0.000 1.063 977 T CB -0.117 68.771 68.868 0.033 0.000 0.948 977 T HN 1.096 nan 8.240 nan 0.000 0.506 978 G N 1.532 110.339 108.800 0.012 0.000 2.284 978 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.230 978 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.230 978 G C 0.081 174.984 174.900 0.005 0.000 1.021 978 G CA -0.068 45.038 45.100 0.009 0.000 0.619 978 G HN 0.801 nan 8.290 nan 0.000 0.510 979 I N 2.678 123.250 120.570 0.003 0.000 2.452 979 I HA 0.314 4.482 4.170 -0.003 0.000 0.287 979 I C 1.316 177.428 176.117 -0.008 0.000 1.079 979 I CA 0.095 61.395 61.300 -0.001 0.000 1.387 979 I CB 0.560 38.559 38.000 -0.001 0.000 1.404 979 I HN 0.351 nan 8.210 nan 0.000 0.522 980 N N 5.838 124.534 118.700 -0.007 0.000 2.432 980 N HA -0.096 4.642 4.740 -0.003 0.000 0.174 980 N C 0.328 175.832 175.510 -0.011 0.000 1.037 980 N CA 0.270 53.314 53.050 -0.010 0.000 0.892 980 N CB -0.210 38.273 38.487 -0.006 0.000 1.049 980 N HN 0.676 nan 8.380 nan 0.000 0.442 981 D N 0.305 120.701 120.400 -0.007 0.000 3.134 981 D HA 0.068 4.707 4.640 -0.003 0.000 0.248 981 D C -0.635 175.662 176.300 -0.006 0.000 1.273 981 D CA -0.198 53.798 54.000 -0.006 0.000 0.904 981 D CB -0.212 40.586 40.800 -0.003 0.000 1.089 981 D HN 0.052 nan 8.370 nan 0.000 0.478 982 T N -0.910 113.638 114.554 -0.009 0.000 2.861 982 T HA 0.236 4.585 4.350 -0.003 0.000 0.287 982 T C 1.087 175.783 174.700 -0.007 0.000 1.003 982 T CA -0.570 61.527 62.100 -0.005 0.000 0.977 982 T CB 1.253 70.117 68.868 -0.007 0.000 0.996 982 T HN 0.260 nan 8.240 nan 0.000 0.448 983 C N 3.967 123.271 119.300 0.007 0.000 2.435 983 C HA 0.200 4.659 4.460 -0.003 0.000 0.279 983 C C 1.122 176.117 174.990 0.008 0.000 1.321 983 C CA -0.092 58.929 59.018 0.006 0.000 1.752 983 C CB -1.279 26.467 27.740 0.009 0.000 1.959 983 C HN 0.614 nan 8.230 nan 0.000 0.500 984 L N 0.734 121.971 121.223 0.022 0.000 2.375 984 L HA 0.228 4.566 4.340 -0.003 0.000 0.271 984 L C 1.037 177.859 176.870 -0.081 0.000 1.107 984 L CA -0.327 54.524 54.840 0.019 0.000 0.806 984 L CB 0.610 42.722 42.059 0.089 0.000 1.146 984 L HN 0.194 nan 8.230 nan 0.000 0.447 985 L N 1.771 122.885 121.223 -0.182 0.000 2.249 985 L HA 0.071 4.409 4.340 -0.003 0.000 0.207 985 L C -0.347 176.053 176.870 -0.784 0.000 1.090 985 L CA 0.727 55.248 54.840 -0.532 0.000 0.802 985 L CB 0.124 41.715 42.059 -0.779 0.000 0.947 985 L HN 0.444 nan 8.230 nan 0.000 0.453 986 Y N -1.491 118.854 120.300 0.076 0.000 2.576 986 Y HA 0.340 4.888 4.550 -0.003 0.000 0.346 986 Y C 0.119 176.063 175.900 0.073 0.000 1.018 986 Y CA -1.887 56.266 58.100 0.087 0.000 1.050 986 Y CB 0.547 39.085 38.460 0.130 0.000 1.280 986 Y HN -0.154 nan 8.280 nan 0.000 0.474 987 N N 1.538 120.364 118.700 0.210 0.000 2.453 987 N HA 0.129 4.867 4.740 -0.003 0.000 0.253 987 N C -0.794 174.700 175.510 -0.027 0.000 1.252 987 N CA 0.064 53.105 53.050 -0.015 0.000 0.917 987 N CB 0.700 39.115 38.487 -0.119 0.000 1.117 987 N HN 0.727 nan 8.380 nan 0.000 0.442 988 E N 0.502 120.544 120.200 -0.264 0.000 2.290 988 E HA 0.329 4.677 4.350 -0.003 0.000 0.274 988 E C -1.647 174.722 176.600 -0.386 0.000 0.889 988 E CA -0.481 55.865 56.400 -0.090 0.000 0.760 988 E CB 0.866 30.653 29.700 0.146 0.000 1.206 988 E HN 0.402 nan 8.360 nan 0.000 0.419 989 Y N 3.230 123.585 120.300 0.091 0.000 2.376 989 Y HA 0.558 5.106 4.550 -0.002 0.000 0.340 989 Y C -0.498 175.370 175.900 -0.054 0.000 0.965 989 Y CA -0.933 57.177 58.100 0.017 0.000 1.078 989 Y CB 1.269 39.785 38.460 0.093 0.000 1.193 989 Y HN 0.347 nan 8.280 nan 0.000 0.452 990 I N 3.959 124.477 120.570 -0.087 0.000 2.466 990 I HA 0.536 4.705 4.170 -0.003 0.000 0.289 990 I C -0.597 175.333 176.117 -0.310 0.000 1.026 990 I CA -0.941 60.136 61.300 -0.372 0.000 1.078 990 I CB 1.865 39.422 38.000 -0.739 0.000 1.249 990 I HN 0.389 nan 8.210 nan 0.000 0.429 991 V N 2.700 122.425 119.914 -0.315 0.000 2.667 991 V HA 0.515 4.633 4.120 -0.003 0.000 0.308 991 V C -0.705 175.107 176.094 -0.471 0.000 1.048 991 V CA -0.330 61.833 62.300 -0.228 0.000 0.928 991 V CB 1.552 33.329 31.823 -0.076 0.000 1.004 991 V HN 0.659 nan 8.190 nan 0.000 0.444 992 Y N 0.810 121.097 120.300 -0.021 0.000 2.681 992 Y HA 0.527 5.075 4.550 -0.003 0.000 0.267 992 Y C 0.456 176.342 175.900 -0.024 0.000 1.166 992 Y CA -0.505 57.584 58.100 -0.018 0.000 1.209 992 Y CB 0.512 38.974 38.460 0.002 0.000 1.161 992 Y HN 0.780 nan 8.280 nan 0.000 0.534 993 D N -0.383 120.026 120.400 0.015 0.000 2.855 993 D HA 0.164 4.802 4.640 -0.003 0.000 0.241 993 D C 0.719 176.971 176.300 -0.080 0.000 1.277 993 D CA -0.121 53.871 54.000 -0.014 0.000 0.918 993 D CB 2.612 43.401 40.800 -0.019 0.000 1.462 993 D HN -0.059 nan 8.370 nan 0.000 0.559 994 V N 3.356 123.242 119.914 -0.045 0.000 2.546 994 V HA -0.234 3.885 4.120 -0.003 0.000 0.254 994 V C 2.323 178.386 176.094 -0.052 0.000 1.076 994 V CA 2.403 64.675 62.300 -0.047 0.000 1.087 994 V CB -0.451 31.355 31.823 -0.028 0.000 0.674 994 V HN 0.705 nan 8.190 nan 0.000 0.470 995 A N -1.492 121.295 122.820 -0.054 0.000 2.209 995 A HA -0.129 4.190 4.320 -0.003 0.000 0.212 995 A C 1.944 179.381 177.584 -0.246 0.000 1.158 995 A CA 0.717 52.745 52.037 -0.015 0.000 0.742 995 A CB -0.353 18.748 19.000 0.168 0.000 0.790 995 A HN 0.599 nan 8.150 nan 0.000 0.472 996 Q N -0.372 119.126 119.800 -0.503 0.000 2.282 996 Q HA 0.223 4.562 4.340 -0.003 0.000 0.205 996 Q C -0.931 175.003 176.000 -0.110 0.000 0.915 996 Q CA -0.015 55.389 55.803 -0.665 0.000 0.949 996 Q CB 0.267 28.617 28.738 -0.647 0.000 1.035 996 Q HN 0.395 nan 8.270 nan 0.000 0.484 997 V N 0.542 120.442 119.914 -0.023 0.000 2.789 997 V HA 0.323 4.442 4.120 -0.003 0.000 0.311 997 V C -0.729 175.195 176.094 -0.283 0.000 1.073 997 V CA -1.003 61.211 62.300 -0.144 0.000 0.921 997 V CB 2.135 33.935 31.823 -0.038 0.000 1.009 997 V HN 0.151 nan 8.190 nan 0.000 0.426 998 N N 3.515 121.901 118.700 -0.523 0.000 2.549 998 N HA 0.468 5.207 4.740 -0.003 0.000 0.281 998 N C -1.085 174.234 175.510 -0.318 0.000 1.084 998 N CA -0.614 52.127 53.050 -0.515 0.000 0.862 998 N CB 1.178 39.086 38.487 -0.965 0.000 1.333 998 N HN 0.607 nan 8.380 nan 0.000 0.523 999 L N 3.304 124.420 121.223 -0.179 0.000 2.490 999 L HA 0.073 4.412 4.340 -0.003 0.000 0.274 999 L C 1.361 178.139 176.870 -0.154 0.000 1.201 999 L CA 0.155 54.934 54.840 -0.103 0.000 0.869 999 L CB 0.629 42.665 42.059 -0.039 0.000 1.123 999 L HN 0.536 nan 8.230 nan 0.000 0.484 1000 K N 2.415 122.719 120.400 -0.160 0.000 2.353 1000 K HA 0.227 4.546 4.320 -0.003 0.000 0.206 1000 K C -0.422 175.875 176.600 -0.504 0.000 1.191 1000 K CA 0.690 56.749 56.287 -0.380 0.000 0.897 1000 K CB 0.478 32.725 32.500 -0.421 0.000 1.283 1000 K HN 0.309 nan 8.250 nan 0.000 0.477 1001 Y N 0.000 120.336 120.300 0.060 0.000 2.536 1001 Y HA 0.544 5.093 4.550 -0.003 0.000 0.347 1001 Y C -0.546 175.465 175.900 0.184 0.000 1.000 1001 Y CA -0.979 57.190 58.100 0.116 0.000 1.051 1001 Y CB 2.039 40.550 38.460 0.084 0.000 1.259 1001 Y HN -0.151 nan 8.280 nan 0.000 0.468 1002 L N 3.286 124.758 121.223 0.415 0.000 2.376 1002 L HA 0.650 4.989 4.340 -0.003 0.000 0.275 1002 L C -1.971 175.155 176.870 0.427 0.000 0.987 1002 L CA -0.783 54.287 54.840 0.384 0.000 0.828 1002 L CB 0.983 43.226 42.059 0.307 0.000 1.249 1002 L HN 0.560 nan 8.230 nan 0.000 0.409 1003 L N 4.914 126.332 121.223 0.325 0.000 2.317 1003 L HA 0.481 4.820 4.340 -0.003 0.000 0.281 1003 L C -0.266 176.718 176.870 0.189 0.000 1.024 1003 L CA -0.132 54.854 54.840 0.244 0.000 0.810 1003 L CB 1.660 43.849 42.059 0.216 0.000 1.240 1003 L HN 0.470 nan 8.230 nan 0.000 0.427 1004 K N 3.818 124.326 120.400 0.180 0.000 2.253 1004 K HA 0.629 4.947 4.320 -0.003 0.000 0.277 1004 K C -1.358 175.293 176.600 0.083 0.000 1.053 1004 K CA -0.347 56.025 56.287 0.143 0.000 0.892 1004 K CB 0.518 33.145 32.500 0.211 0.000 1.102 1004 K HN 0.530 nan 8.250 nan 0.000 0.469 1005 L N 3.750 125.027 121.223 0.090 0.000 2.334 1005 L HA 0.482 4.820 4.340 -0.003 0.000 0.273 1005 L C -0.485 176.470 176.870 0.141 0.000 1.013 1005 L CA -0.927 53.948 54.840 0.059 0.000 0.816 1005 L CB 1.853 43.917 42.059 0.008 0.000 1.278 1005 L HN 0.546 nan 8.230 nan 0.000 0.431 1006 K N 2.210 122.649 120.400 0.065 0.000 2.394 1006 K HA 0.449 4.767 4.320 -0.003 0.000 0.260 1006 K C -1.402 175.244 176.600 0.076 0.000 0.967 1006 K CA -0.489 55.879 56.287 0.135 0.000 0.855 1006 K CB 0.771 33.313 32.500 0.069 0.000 1.101 1006 K HN 0.195 nan 8.250 nan 0.000 0.433 1007 F N 3.051 122.949 119.950 -0.087 0.000 2.444 1007 F HA 0.182 4.708 4.527 -0.003 0.000 0.360 1007 F C 0.601 176.350 175.800 -0.084 0.000 1.106 1007 F CA -0.778 57.097 58.000 -0.208 0.000 1.170 1007 F CB 0.608 39.379 39.000 -0.381 0.000 1.113 1007 F HN 0.522 nan 8.300 nan 0.000 0.521 1008 N N 3.936 122.640 118.700 0.008 0.000 2.558 1008 N HA 0.127 4.866 4.740 -0.003 0.000 0.233 1008 N C -1.373 174.179 175.510 0.070 0.000 1.038 1008 N CA -0.306 52.788 53.050 0.073 0.000 0.934 1008 N CB -0.066 38.440 38.487 0.032 0.000 1.175 1008 N HN 0.317 nan 8.380 nan 0.000 0.512 1009 Y N 2.182 122.570 120.300 0.146 0.000 2.359 1009 Y HA 0.171 4.719 4.550 -0.003 0.000 0.334 1009 Y C 0.943 176.903 175.900 0.099 0.000 1.058 1009 Y CA -0.188 58.007 58.100 0.158 0.000 1.244 1009 Y CB 0.720 39.255 38.460 0.125 0.000 1.187 1009 Y HN 0.236 nan 8.280 nan 0.000 0.510 1010 K N 2.183 122.707 120.400 0.208 0.000 2.448 1010 K HA 0.061 4.379 4.320 -0.003 0.000 0.278 1010 K C 0.812 177.491 176.600 0.132 0.000 1.009 1010 K CA 0.010 56.370 56.287 0.122 0.000 0.995 1010 K CB 0.422 32.966 32.500 0.073 0.000 0.917 1010 K HN 0.752 nan 8.250 nan 0.000 0.481 1011 T N -0.879 113.727 114.554 0.088 0.000 3.560 1011 T HA 0.069 4.418 4.350 -0.003 0.000 0.350 1011 T C 0.914 175.644 174.700 0.050 0.000 1.264 1011 T CA -0.457 61.684 62.100 0.069 0.000 0.924 1011 T CB 0.099 68.998 68.868 0.052 0.000 1.997 1011 T HN 0.591 nan 8.240 nan 0.000 0.553 1012 S N 0.000 115.721 115.700 0.035 0.000 2.498 1012 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 1012 S CA 0.000 58.215 58.200 0.024 0.000 1.107 1012 S CB 0.000 63.211 63.200 0.017 0.000 0.593 1012 S HN 0.000 nan 8.310 nan 0.000 0.517