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 1i7z_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LKKPGETVKI ScKTSGYSFT NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE ITYTGEPTYA DDFRGRFAFS LATSASTAYL QLKNEDTATY FcETYDSPLG DATA SEQUENCE DYWGQGTTVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVEPKSC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.898 176.000 -0.170 0.000 1.003 1 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 1 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 2 V N 2.765 122.430 119.914 -0.415 0.000 2.617 2 V HA 0.019 4.139 4.120 -0.001 0.000 0.304 2 V C 0.277 176.140 176.094 -0.385 0.000 1.040 2 V CA 1.069 63.005 62.300 -0.608 0.000 1.149 2 V CB 0.811 31.805 31.823 -1.383 0.000 0.914 2 V HN 0.150 nan 8.190 nan 0.000 0.487 3 Q N 4.162 123.834 119.800 -0.213 0.000 2.331 3 Q HA 0.624 4.964 4.340 -0.001 0.000 0.272 3 Q C -1.416 174.550 176.000 -0.056 0.000 1.062 3 Q CA -0.669 55.087 55.803 -0.079 0.000 0.806 3 Q CB 2.730 31.442 28.738 -0.043 0.000 1.312 3 Q HN 0.604 nan 8.270 nan 0.000 0.431 4 L N 2.161 123.387 121.223 0.005 0.000 2.305 4 L HA 0.441 4.780 4.340 -0.001 0.000 0.284 4 L C -0.505 176.381 176.870 0.027 0.000 1.013 4 L CA -0.807 54.034 54.840 0.002 0.000 0.819 4 L CB 1.537 43.601 42.059 0.009 0.000 1.227 4 L HN 0.393 nan 8.230 nan 0.000 0.417 5 Q N 3.811 123.616 119.800 0.009 0.000 2.347 5 Q HA 0.387 4.727 4.340 -0.001 0.000 0.262 5 Q C -0.975 175.047 176.000 0.036 0.000 0.980 5 Q CA -0.269 55.549 55.803 0.025 0.000 0.867 5 Q CB 2.228 30.971 28.738 0.009 0.000 1.242 5 Q HN 0.582 nan 8.270 nan 0.000 0.453 6 Q N 0.691 120.529 119.800 0.063 0.000 2.215 6 Q HA 0.455 4.794 4.340 -0.001 0.000 0.256 6 Q C -0.051 175.995 176.000 0.076 0.000 0.972 6 Q CA -0.611 55.245 55.803 0.088 0.000 0.889 6 Q CB 1.557 30.369 28.738 0.123 0.000 1.281 6 Q HN 0.703 nan 8.270 nan 0.000 0.456 7 S N -0.099 115.654 115.700 0.088 0.000 2.600 7 S HA 0.402 4.872 4.470 -0.001 0.000 0.265 7 S C 0.514 175.146 174.600 0.053 0.000 1.325 7 S CA -0.628 57.613 58.200 0.069 0.000 1.002 7 S CB 0.576 63.826 63.200 0.083 0.000 0.921 7 S HN 0.712 nan 8.310 nan 0.000 0.554 8 G N 0.740 109.559 108.800 0.032 0.000 2.634 8 G HA2 0.462 4.422 3.960 -0.001 0.000 0.255 8 G HA3 0.462 4.422 3.960 -0.001 0.000 0.255 8 G C -2.429 172.474 174.900 0.006 0.000 1.205 8 G CA -1.463 43.644 45.100 0.010 0.000 0.884 8 G HN 0.641 nan 8.290 nan 0.000 0.549 9 P HA 0.092 nan 4.420 nan 0.000 0.267 9 P C -0.522 176.767 177.300 -0.018 0.000 1.201 9 P CA 0.435 63.521 63.100 -0.023 0.000 0.775 9 P CB 1.001 32.664 31.700 -0.062 0.000 0.854 10 E N 0.486 120.684 120.200 -0.003 0.000 2.336 10 E HA 0.554 4.903 4.350 -0.001 0.000 0.267 10 E C -1.084 175.519 176.600 0.005 0.000 0.906 10 E CA -0.937 55.465 56.400 0.004 0.000 0.781 10 E CB 2.224 31.935 29.700 0.018 0.000 1.261 10 E HN 0.239 nan 8.360 nan 0.000 0.436 11 L N 1.628 122.861 121.223 0.017 0.000 2.439 11 L HA 0.451 4.791 4.340 -0.001 0.000 0.270 11 L C -1.509 175.396 176.870 0.059 0.000 0.972 11 L CA -0.349 54.517 54.840 0.043 0.000 0.836 11 L CB 1.085 43.178 42.059 0.056 0.000 1.255 11 L HN 0.289 nan 8.230 nan 0.000 0.404 12 K N 3.862 124.303 120.400 0.068 0.000 2.482 12 K HA 0.544 4.863 4.320 -0.001 0.000 0.257 12 K C -1.089 175.549 176.600 0.065 0.000 0.969 12 K CA -0.866 55.451 56.287 0.051 0.000 0.842 12 K CB 2.523 35.035 32.500 0.021 0.000 1.359 12 K HN 0.537 nan 8.250 nan 0.000 0.441 13 K N 1.575 122.002 120.400 0.045 0.000 2.098 13 K HA 0.372 4.692 4.320 -0.001 0.000 0.261 13 K C -2.429 174.183 176.600 0.021 0.000 0.987 13 K CA -1.861 54.450 56.287 0.041 0.000 0.916 13 K CB 0.492 33.009 32.500 0.029 0.000 1.039 13 K HN 0.169 nan 8.250 nan 0.000 0.455 14 P HA -0.101 nan 4.420 nan 0.000 0.264 14 P C 0.593 177.888 177.300 -0.010 0.000 1.183 14 P CA 1.069 64.173 63.100 0.007 0.000 0.763 14 P CB 0.474 32.181 31.700 0.011 0.000 0.807 15 G N 1.497 110.281 108.800 -0.026 0.000 2.241 15 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.244 15 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.244 15 G C 0.254 175.125 174.900 -0.048 0.000 0.998 15 G CA -0.191 44.886 45.100 -0.038 0.000 0.621 15 G HN 0.541 nan 8.290 nan 0.000 0.519 16 E N 0.475 120.651 120.200 -0.040 0.000 2.385 16 E HA 0.554 4.904 4.350 -0.001 0.000 0.254 16 E C 0.547 177.104 176.600 -0.073 0.000 1.228 16 E CA 0.268 56.640 56.400 -0.046 0.000 0.956 16 E CB 0.791 30.475 29.700 -0.027 0.000 1.116 16 E HN 0.390 nan 8.360 nan 0.000 0.507 17 T N -2.087 112.421 114.554 -0.077 0.000 2.908 17 T HA 0.562 4.911 4.350 -0.001 0.000 0.290 17 T C -0.995 173.649 174.700 -0.094 0.000 1.034 17 T CA -0.784 61.252 62.100 -0.108 0.000 1.010 17 T CB 1.538 70.335 68.868 -0.117 0.000 1.068 17 T HN 0.203 nan 8.240 nan 0.000 0.481 18 V N 1.927 121.769 119.914 -0.120 0.000 2.876 18 V HA 0.822 4.941 4.120 -0.001 0.000 0.312 18 V C -1.228 174.793 176.094 -0.120 0.000 1.085 18 V CA -0.917 61.324 62.300 -0.099 0.000 0.945 18 V CB 2.062 33.832 31.823 -0.090 0.000 1.017 18 V HN 1.144 nan 8.190 nan 0.000 0.428 19 K N 6.608 126.962 120.400 -0.077 0.000 2.613 19 K HA 0.561 4.881 4.320 -0.001 0.000 0.248 19 K C -0.936 175.674 176.600 0.016 0.000 0.959 19 K CA -0.584 55.672 56.287 -0.052 0.000 0.855 19 K CB 1.325 33.797 32.500 -0.046 0.000 1.143 19 K HN 0.772 nan 8.250 nan 0.000 0.437 20 I N 0.392 120.963 120.570 0.002 0.000 2.577 20 I HA 0.593 4.763 4.170 -0.001 0.000 0.305 20 I C -0.168 176.056 176.117 0.179 0.000 0.986 20 I CA -0.646 60.698 61.300 0.073 0.000 1.189 20 I CB 1.960 39.984 38.000 0.039 0.000 1.355 20 I HN 0.525 nan 8.210 nan 0.000 0.476 21 S N 3.716 119.532 115.700 0.194 0.000 2.600 21 S HA 0.698 5.167 4.470 -0.001 0.000 0.300 21 S C -0.876 173.800 174.600 0.126 0.000 1.087 21 S CA -0.718 57.554 58.200 0.119 0.000 0.965 21 S CB 1.741 64.975 63.200 0.058 0.000 1.089 21 S HN 0.948 nan 8.310 nan 0.000 0.496 22 c N 2.253 120.871 118.600 0.030 0.000 2.432 22 c HA 0.694 5.263 4.570 -0.001 0.000 0.334 22 c C -0.667 173.383 174.090 -0.066 0.000 1.155 22 c CA -0.479 55.849 56.329 -0.001 0.000 1.335 22 c CB 0.261 42.719 42.510 -0.087 0.000 1.964 22 c HN 1.066 nan 8.230 nan 0.000 0.444 23 K N 4.366 124.739 120.400 -0.044 0.000 2.182 23 K HA 0.617 4.936 4.320 -0.001 0.000 0.262 23 K C -0.102 176.465 176.600 -0.055 0.000 0.957 23 K CA -0.091 56.166 56.287 -0.050 0.000 0.842 23 K CB 1.465 33.938 32.500 -0.046 0.000 1.099 23 K HN 0.767 nan 8.250 nan 0.000 0.438 24 T N 1.322 115.830 114.554 -0.075 0.000 2.927 24 T HA 0.276 4.626 4.350 -0.001 0.000 0.281 24 T C -0.278 174.330 174.700 -0.154 0.000 0.998 24 T CA -0.528 61.504 62.100 -0.113 0.000 1.019 24 T CB 1.488 70.282 68.868 -0.124 0.000 1.061 24 T HN 0.515 nan 8.240 nan 0.000 0.518 25 S N -0.106 115.499 115.700 -0.158 0.000 2.722 25 S HA 0.842 5.311 4.470 -0.001 0.000 0.292 25 S C 0.657 175.160 174.600 -0.162 0.000 1.135 25 S CA 0.084 58.198 58.200 -0.144 0.000 1.003 25 S CB 1.217 64.344 63.200 -0.122 0.000 1.067 25 S HN 1.277 nan 8.310 nan 0.000 0.546 26 G N 0.525 109.254 108.800 -0.119 0.000 2.615 26 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 26 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 26 G C 0.105 174.957 174.900 -0.079 0.000 1.339 26 G CA 0.481 45.532 45.100 -0.081 0.000 0.884 26 G HN 0.897 nan 8.290 nan 0.000 0.559 27 Y N 1.650 121.873 120.300 -0.128 0.000 2.243 27 Y HA 0.387 4.937 4.550 -0.001 0.000 0.293 27 Y C 1.679 177.468 175.900 -0.185 0.000 1.124 27 Y CA 2.452 60.475 58.100 -0.128 0.000 1.159 27 Y CB -0.068 38.337 38.460 -0.090 0.000 1.008 27 Y HN 1.653 nan 8.280 nan 0.000 0.527 28 S N -1.726 113.546 115.700 -0.713 0.000 2.757 28 S HA 0.369 4.839 4.470 -0.001 0.000 0.285 28 S C -0.861 173.434 174.600 -0.507 0.000 1.196 28 S CA -1.143 56.530 58.200 -0.878 0.000 0.856 28 S CB 0.085 62.615 63.200 -1.118 0.000 1.212 28 S HN 0.146 nan 8.310 nan 0.000 0.516 29 F N 2.217 122.013 119.950 -0.257 0.000 2.440 29 F HA 0.444 4.971 4.527 -0.001 0.000 0.323 29 F C 1.790 177.484 175.800 -0.178 0.000 1.192 29 F CA 0.096 57.976 58.000 -0.201 0.000 1.252 29 F CB 0.653 39.536 39.000 -0.194 0.000 1.214 29 F HN 0.818 nan 8.300 nan 0.000 0.578 30 T N -2.135 112.440 114.554 0.035 0.000 2.810 30 T HA 0.152 4.502 4.350 -0.001 0.000 0.277 30 T C 0.879 175.446 174.700 -0.223 0.000 0.973 30 T CA -0.880 61.180 62.100 -0.066 0.000 0.949 30 T CB 0.518 69.367 68.868 -0.032 0.000 1.075 30 T HN 0.485 nan 8.240 nan 0.000 0.537 31 N N -0.252 118.217 118.700 -0.384 0.000 2.331 31 N HA -0.062 4.678 4.740 -0.001 0.000 0.180 31 N C 1.230 176.295 175.510 -0.741 0.000 1.019 31 N CA 0.965 53.623 53.050 -0.654 0.000 0.881 31 N CB -0.337 37.781 38.487 -0.616 0.000 0.972 31 N HN 0.602 nan 8.380 nan 0.000 0.435 32 Y N 0.965 121.029 120.300 -0.393 0.000 2.529 32 Y HA 0.199 4.749 4.550 -0.001 0.000 0.290 32 Y C 1.932 177.616 175.900 -0.359 0.000 1.177 32 Y CA 0.171 57.983 58.100 -0.481 0.000 1.305 32 Y CB -0.453 37.364 38.460 -1.072 0.000 1.047 32 Y HN 0.056 nan 8.280 nan 0.000 0.522 33 G N 0.532 109.220 108.800 -0.186 0.000 2.642 33 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.231 33 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.231 33 G C -0.569 174.251 174.900 -0.134 0.000 1.338 33 G CA -0.500 44.539 45.100 -0.101 0.000 0.883 33 G HN -0.067 nan 8.290 nan 0.000 0.570 34 M N 1.175 120.712 119.600 -0.105 0.000 2.321 34 M HA 0.437 4.916 4.480 -0.001 0.000 0.315 34 M C -0.250 175.916 176.300 -0.223 0.000 1.052 34 M CA -0.937 54.203 55.300 -0.267 0.000 0.936 34 M CB 1.630 33.964 32.600 -0.443 0.000 1.639 34 M HN 0.599 nan 8.290 nan 0.000 0.433 35 N N 1.468 119.981 118.700 -0.310 0.000 2.417 35 N HA 0.517 5.257 4.740 -0.001 0.000 0.300 35 N C -1.618 173.620 175.510 -0.453 0.000 1.102 35 N CA -0.182 52.778 53.050 -0.150 0.000 0.886 35 N CB 1.952 40.469 38.487 0.050 0.000 1.203 35 N HN 0.571 nan 8.380 nan 0.000 0.496 36 W N 0.782 121.949 121.300 -0.221 0.000 2.656 36 W HA 0.524 5.184 4.660 -0.000 0.000 0.327 36 W C -0.563 175.918 176.519 -0.064 0.000 1.041 36 W CA -0.651 56.589 57.345 -0.175 0.000 1.229 36 W CB 1.400 30.674 29.460 -0.310 0.000 1.397 36 W HN -0.033 nan 8.180 nan 0.000 0.479 37 V N 3.446 123.587 119.914 0.378 0.000 2.656 37 V HA 0.423 4.542 4.120 -0.001 0.000 0.307 37 V C -0.363 175.962 176.094 0.385 0.000 1.051 37 V CA -1.489 61.038 62.300 0.379 0.000 0.893 37 V CB 1.757 33.893 31.823 0.523 0.000 0.999 37 V HN 0.426 nan 8.190 nan 0.000 0.426 38 K N 3.579 124.114 120.400 0.225 0.000 2.182 38 K HA 0.666 4.986 4.320 -0.001 0.000 0.262 38 K C -0.806 175.859 176.600 0.108 0.000 0.957 38 K CA -0.566 55.765 56.287 0.072 0.000 0.842 38 K CB 1.543 34.100 32.500 0.094 0.000 1.099 38 K HN 0.759 nan 8.250 nan 0.000 0.438 39 Q N 3.180 122.975 119.800 -0.008 0.000 2.350 39 Q HA 0.398 4.738 4.340 -0.001 0.000 0.255 39 Q C -1.603 174.390 176.000 -0.012 0.000 0.951 39 Q CA -0.573 55.273 55.803 0.072 0.000 0.751 39 Q CB 1.735 30.600 28.738 0.212 0.000 1.296 39 Q HN 0.783 nan 8.270 nan 0.000 0.453 40 A N 4.575 127.409 122.820 0.023 0.000 2.351 40 A HA 0.563 4.883 4.320 -0.001 0.000 0.257 40 A C -2.310 175.297 177.584 0.038 0.000 1.087 40 A CA -1.249 50.802 52.037 0.023 0.000 0.798 40 A CB -0.098 18.938 19.000 0.059 0.000 1.033 40 A HN 0.612 nan 8.150 nan 0.000 0.488 41 P HA 0.140 nan 4.420 nan 0.000 0.258 41 P C 1.017 178.350 177.300 0.056 0.000 1.172 41 P CA 2.144 65.274 63.100 0.049 0.000 0.762 41 P CB 0.281 32.018 31.700 0.061 0.000 0.764 42 G N 1.700 110.532 108.800 0.055 0.000 2.196 42 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.268 42 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.268 42 G C 0.419 175.350 174.900 0.052 0.000 0.975 42 G CA 0.237 45.368 45.100 0.052 0.000 0.648 42 G HN 0.466 nan 8.290 nan 0.000 0.538 43 K N 0.184 120.619 120.400 0.058 0.000 2.416 43 K HA 0.690 5.009 4.320 -0.001 0.000 0.244 43 K C 1.016 177.656 176.600 0.066 0.000 1.044 43 K CA 0.053 56.378 56.287 0.062 0.000 0.972 43 K CB 0.419 32.961 32.500 0.070 0.000 1.286 43 K HN 0.307 nan 8.250 nan 0.000 0.500 44 G N -0.004 108.839 108.800 0.072 0.000 2.522 44 G HA2 0.472 4.432 3.960 -0.001 0.000 0.304 44 G HA3 0.472 4.432 3.960 -0.001 0.000 0.304 44 G C -0.397 174.567 174.900 0.105 0.000 1.210 44 G CA -0.770 44.374 45.100 0.074 0.000 0.960 44 G HN 0.298 nan 8.290 nan 0.000 0.497 45 L N 0.641 121.927 121.223 0.105 0.000 2.416 45 L HA 0.335 4.675 4.340 -0.001 0.000 0.272 45 L C 0.392 177.379 176.870 0.195 0.000 1.161 45 L CA -0.153 54.781 54.840 0.157 0.000 0.845 45 L CB 0.742 42.878 42.059 0.128 0.000 1.119 45 L HN 0.160 nan 8.230 nan 0.000 0.464 46 K N 3.402 123.947 120.400 0.243 0.000 2.579 46 K HA 0.151 4.471 4.320 -0.001 0.000 0.250 46 K C -1.279 175.503 176.600 0.304 0.000 0.952 46 K CA -0.639 55.818 56.287 0.283 0.000 0.857 46 K CB 1.391 34.073 32.500 0.303 0.000 1.123 46 K HN 0.443 nan 8.250 nan 0.000 0.433 47 W N 5.918 127.312 121.300 0.156 0.000 2.308 47 W HA 0.026 4.686 4.660 -0.001 0.000 0.324 47 W C 0.747 177.304 176.519 0.062 0.000 1.387 47 W CA 0.365 57.784 57.345 0.123 0.000 1.250 47 W CB 0.459 29.994 29.460 0.125 0.000 1.257 47 W HN 0.665 nan 8.180 nan 0.000 0.554 48 M N 4.641 123.840 119.600 -0.669 0.000 2.534 48 M HA 0.292 4.771 4.480 -0.001 0.000 0.263 48 M C 1.101 176.915 176.300 -0.809 0.000 1.152 48 M CA 1.150 55.867 55.300 -0.973 0.000 1.145 48 M CB 0.046 32.145 32.600 -0.834 0.000 1.333 48 M HN 0.617 nan 8.290 nan 0.000 0.477 49 G N -0.018 107.898 108.800 -1.472 0.000 2.350 49 G HA2 0.207 4.166 3.960 -0.001 0.000 0.282 49 G HA3 0.207 4.166 3.960 -0.001 0.000 0.282 49 G C -2.711 171.989 174.900 -0.333 0.000 1.314 49 G CA -0.632 43.809 45.100 -1.099 0.000 0.915 49 G HN 0.417 nan 8.290 nan 0.000 0.499 50 W N -0.378 120.862 121.300 -0.101 0.000 3.074 50 W HA 0.835 5.494 4.660 -0.000 0.000 0.332 50 W C -1.173 175.290 176.519 -0.093 0.000 1.253 50 W CA -0.967 56.325 57.345 -0.089 0.000 1.180 50 W CB 0.733 30.352 29.460 0.265 0.000 1.445 50 W HN 0.876 nan 8.180 nan 0.000 0.573 51 I N 1.082 121.445 120.570 -0.346 0.000 4.039 51 I HA 0.622 4.791 4.170 -0.001 0.000 0.245 51 I C 0.830 176.753 176.117 -0.324 0.000 1.135 51 I CA -0.301 60.739 61.300 -0.432 0.000 1.354 51 I CB 2.097 39.996 38.000 -0.170 0.000 1.382 51 I HN 0.761 nan 8.210 nan 0.000 0.455 52 T N -3.345 111.100 114.554 -0.182 0.000 3.029 52 T HA 0.212 4.562 4.350 -0.001 0.000 0.256 52 T C 1.275 175.937 174.700 -0.062 0.000 0.914 52 T CA -0.126 61.830 62.100 -0.240 0.000 0.880 52 T CB -0.438 68.223 68.868 -0.346 0.000 1.246 52 T HN 0.550 nan 8.240 nan 0.000 0.523 53 Y N 3.050 123.348 120.300 -0.003 0.000 2.084 53 Y HA -0.117 4.433 4.550 -0.001 0.000 0.279 53 Y C 3.343 179.248 175.900 0.008 0.000 1.119 53 Y CA 1.598 59.706 58.100 0.014 0.000 1.101 53 Y CB -0.294 38.179 38.460 0.022 0.000 0.989 53 Y HN 0.375 nan 8.280 nan 0.000 0.484 54 T N -3.751 110.925 114.554 0.203 0.000 3.054 54 T HA 0.254 4.603 4.350 -0.001 0.000 0.259 54 T C 1.721 176.444 174.700 0.037 0.000 1.092 54 T CA 0.615 62.772 62.100 0.094 0.000 1.121 54 T CB 0.011 68.922 68.868 0.072 0.000 0.912 54 T HN 0.617 nan 8.240 nan 0.000 0.489 55 G N 1.459 110.261 108.800 0.003 0.000 2.179 55 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.260 55 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.260 55 G C -0.141 174.721 174.900 -0.063 0.000 0.977 55 G CA 0.273 45.352 45.100 -0.036 0.000 0.641 55 G HN 0.880 nan 8.290 nan 0.000 0.533 56 E N 1.957 122.106 120.200 -0.086 0.000 2.257 56 E HA 0.399 4.749 4.350 -0.001 0.000 0.278 56 E C -2.053 174.378 176.600 -0.282 0.000 1.049 56 E CA -1.682 54.637 56.400 -0.135 0.000 0.876 56 E CB 1.115 30.750 29.700 -0.108 0.000 1.035 56 E HN 0.280 nan 8.360 nan 0.000 0.419 57 P HA 0.218 nan 4.420 nan 0.000 0.290 57 P C -1.137 175.819 177.300 -0.574 0.000 1.275 57 P CA -0.586 62.286 63.100 -0.381 0.000 0.841 57 P CB 1.679 33.246 31.700 -0.221 0.000 1.042 58 T N 2.433 116.587 114.554 -0.667 0.000 2.879 58 T HA 0.437 4.786 4.350 -0.001 0.000 0.290 58 T C -0.923 173.543 174.700 -0.390 0.000 0.993 58 T CA -0.114 61.711 62.100 -0.459 0.000 0.975 58 T CB 0.293 68.944 68.868 -0.362 0.000 0.981 58 T HN 0.161 nan 8.240 nan 0.000 0.439 59 Y N 1.464 121.784 120.300 0.034 0.000 2.341 59 Y HA 0.624 5.173 4.550 -0.001 0.000 0.337 59 Y C 0.776 176.701 175.900 0.043 0.000 1.014 59 Y CA -1.169 56.914 58.100 -0.028 0.000 1.111 59 Y CB 1.008 39.398 38.460 -0.117 0.000 1.194 59 Y HN 0.786 nan 8.280 nan 0.000 0.462 60 A N 1.973 124.860 122.820 0.112 0.000 2.448 60 A HA 0.016 4.336 4.320 -0.001 0.000 0.239 60 A C 1.072 178.813 177.584 0.261 0.000 1.080 60 A CA -0.244 51.943 52.037 0.249 0.000 0.779 60 A CB 0.180 19.336 19.000 0.260 0.000 1.026 60 A HN 0.907 nan 8.150 nan 0.000 0.499 61 D N 0.418 120.954 120.400 0.227 0.000 2.149 61 D HA -0.146 4.493 4.640 -0.001 0.000 0.194 61 D C 0.606 176.922 176.300 0.027 0.000 1.001 61 D CA 1.877 55.953 54.000 0.128 0.000 0.849 61 D CB -0.070 40.798 40.800 0.113 0.000 0.939 61 D HN 0.591 nan 8.370 nan 0.000 0.449 62 D N -1.093 119.285 120.400 -0.037 0.000 2.324 62 D HA -0.001 4.638 4.640 -0.001 0.000 0.235 62 D C 0.105 175.894 176.300 -0.851 0.000 1.095 62 D CA 0.140 53.907 54.000 -0.388 0.000 0.871 62 D CB -0.124 40.373 40.800 -0.504 0.000 0.906 62 D HN 0.261 nan 8.370 nan 0.000 0.522 63 F N 0.049 119.880 119.950 -0.198 0.000 2.677 63 F HA 0.299 4.825 4.527 -0.001 0.000 0.388 63 F C 0.275 175.899 175.800 -0.293 0.000 1.400 63 F CA -0.730 56.980 58.000 -0.482 0.000 1.162 63 F CB 0.480 39.005 39.000 -0.791 0.000 1.135 63 F HN -0.446 nan 8.300 nan 0.000 0.516 64 R N -0.131 120.335 120.500 -0.057 0.000 2.346 64 R HA 0.727 5.067 4.340 -0.001 0.000 0.311 64 R C 0.885 177.136 176.300 -0.082 0.000 0.983 64 R CA 0.163 56.193 56.100 -0.117 0.000 0.880 64 R CB 1.540 31.822 30.300 -0.030 0.000 1.100 64 R HN 0.393 nan 8.270 nan 0.000 0.453 65 G N 2.165 110.865 108.800 -0.166 0.000 3.047 65 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.203 65 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.203 65 G C 0.851 175.663 174.900 -0.147 0.000 1.444 65 G CA -0.275 44.753 45.100 -0.119 0.000 1.020 65 G HN 0.529 nan 8.290 nan 0.000 0.563 66 R N 0.023 120.461 120.500 -0.102 0.000 2.312 66 R HA 0.425 4.765 4.340 -0.001 0.000 0.205 66 R C -0.091 175.885 176.300 -0.539 0.000 0.904 66 R CA 0.151 56.057 56.100 -0.323 0.000 1.052 66 R CB 0.121 30.159 30.300 -0.438 0.000 1.014 66 R HN 0.297 nan 8.270 nan 0.000 0.503 67 F N 0.358 120.092 119.950 -0.360 0.000 2.458 67 F HA 0.641 5.168 4.527 -0.001 0.000 0.330 67 F C 0.132 175.561 175.800 -0.619 0.000 1.082 67 F CA -1.565 56.176 58.000 -0.432 0.000 0.995 67 F CB 1.582 40.358 39.000 -0.373 0.000 1.170 67 F HN -0.202 nan 8.300 nan 0.000 0.478 68 A N 2.515 125.182 122.820 -0.254 0.000 2.408 68 A HA 0.779 5.099 4.320 -0.001 0.000 0.295 68 A C -1.816 175.770 177.584 0.002 0.000 1.040 68 A CA -0.508 51.440 52.037 -0.148 0.000 0.707 68 A CB 0.527 19.467 19.000 -0.100 0.000 1.235 68 A HN 0.446 nan 8.150 nan 0.000 0.418 69 F N 1.855 121.915 119.950 0.182 0.000 2.420 69 F HA 0.717 5.244 4.527 -0.001 0.000 0.342 69 F C 0.958 176.802 175.800 0.073 0.000 1.113 69 F CA -0.697 57.335 58.000 0.054 0.000 1.059 69 F CB 1.954 40.962 39.000 0.013 0.000 1.128 69 F HN 0.644 nan 8.300 nan 0.000 0.475 70 S N 3.119 119.010 115.700 0.318 0.000 2.651 70 S HA 0.927 5.397 4.470 -0.001 0.000 0.279 70 S C -1.370 173.400 174.600 0.282 0.000 1.148 70 S CA -0.927 57.416 58.200 0.238 0.000 0.837 70 S CB 2.151 65.462 63.200 0.184 0.000 1.138 70 S HN 0.513 nan 8.310 nan 0.000 0.478 71 L N 0.405 121.759 121.223 0.219 0.000 2.422 71 L HA 0.810 5.150 4.340 -0.001 0.000 0.264 71 L C -0.810 176.223 176.870 0.271 0.000 0.984 71 L CA -1.048 53.909 54.840 0.194 0.000 0.819 71 L CB 2.372 44.417 42.059 -0.024 0.000 1.330 71 L HN 0.998 nan 8.230 nan 0.000 0.410 72 A N 0.948 123.980 122.820 0.354 0.000 2.399 72 A HA 0.491 4.811 4.320 -0.001 0.000 0.327 72 A C 0.631 178.374 177.584 0.265 0.000 1.367 72 A CA -0.402 51.820 52.037 0.308 0.000 0.842 72 A CB 0.665 19.916 19.000 0.418 0.000 1.142 72 A HN 0.795 nan 8.150 nan 0.000 0.495 73 T N 1.153 115.844 114.554 0.227 0.000 2.708 73 T HA -0.185 4.165 4.350 -0.001 0.000 0.266 73 T C 2.428 177.152 174.700 0.041 0.000 1.037 73 T CA 2.278 64.502 62.100 0.206 0.000 1.146 73 T CB -0.252 68.715 68.868 0.164 0.000 0.865 73 T HN 1.001 nan 8.240 nan 0.000 0.435 74 S N 2.149 117.877 115.700 0.047 0.000 2.407 74 S HA -0.084 4.386 4.470 -0.001 0.000 0.235 74 S C 2.068 176.658 174.600 -0.018 0.000 1.036 74 S CA 1.077 59.282 58.200 0.008 0.000 1.013 74 S CB -0.498 62.720 63.200 0.029 0.000 0.820 74 S HN 0.558 nan 8.310 nan 0.000 0.476 75 A N 0.247 123.077 122.820 0.016 0.000 2.348 75 A HA 0.617 4.936 4.320 -0.001 0.000 0.224 75 A C 0.883 178.424 177.584 -0.071 0.000 1.227 75 A CA 0.247 52.282 52.037 -0.003 0.000 0.885 75 A CB -0.295 18.747 19.000 0.070 0.000 0.933 75 A HN 0.816 nan 8.150 nan 0.000 0.506 76 S N 0.190 115.797 115.700 -0.155 0.000 3.572 76 S HA -0.121 4.349 4.470 -0.001 0.000 0.394 76 S C -0.049 174.504 174.600 -0.078 0.000 0.923 76 S CA 0.982 58.924 58.200 -0.431 0.000 1.291 76 S CB -2.034 60.859 63.200 -0.512 0.000 0.914 76 S HN 0.770 nan 8.310 nan 0.000 0.545 77 T N 0.826 115.506 114.554 0.209 0.000 2.956 77 T HA 0.718 5.067 4.350 -0.001 0.000 0.312 77 T C -0.229 174.426 174.700 -0.074 0.000 1.151 77 T CA -0.005 62.107 62.100 0.020 0.000 1.024 77 T CB 1.970 70.723 68.868 -0.192 0.000 1.140 77 T HN 0.745 nan 8.240 nan 0.000 0.473 78 A N 2.195 124.904 122.820 -0.185 0.000 2.320 78 A HA 0.904 5.224 4.320 -0.001 0.000 0.334 78 A C -1.695 175.795 177.584 -0.157 0.000 1.147 78 A CA -0.616 51.369 52.037 -0.087 0.000 0.820 78 A CB 0.759 19.758 19.000 -0.002 0.000 1.218 78 A HN 0.779 nan 8.150 nan 0.000 0.482 79 Y N 0.019 120.507 120.300 0.314 0.000 2.477 79 Y HA 0.572 5.122 4.550 -0.001 0.000 0.347 79 Y C -0.332 175.553 175.900 -0.026 0.000 0.981 79 Y CA -0.689 57.516 58.100 0.176 0.000 1.033 79 Y CB 2.208 40.715 38.460 0.080 0.000 1.245 79 Y HN 0.613 nan 8.280 nan 0.000 0.455 80 L N 4.019 125.122 121.223 -0.199 0.000 2.342 80 L HA 0.491 4.831 4.340 -0.001 0.000 0.276 80 L C -1.029 175.683 176.870 -0.262 0.000 0.997 80 L CA -0.416 54.111 54.840 -0.522 0.000 0.838 80 L CB 1.351 42.638 42.059 -1.288 0.000 1.224 80 L HN 0.780 nan 8.230 nan 0.000 0.416 81 Q N 4.771 124.471 119.800 -0.167 0.000 2.257 81 Q HA 0.761 5.101 4.340 -0.001 0.000 0.262 81 Q C -1.899 173.945 176.000 -0.260 0.000 0.997 81 Q CA -0.679 55.016 55.803 -0.180 0.000 0.873 81 Q CB 2.341 30.998 28.738 -0.134 0.000 1.312 81 Q HN 0.719 nan 8.270 nan 0.000 0.450 82 L N 2.075 123.232 121.223 -0.110 0.000 2.545 82 L HA 0.532 4.872 4.340 -0.001 0.000 0.258 82 L C -1.301 175.549 176.870 -0.034 0.000 0.942 82 L CA -0.672 54.119 54.840 -0.083 0.000 0.855 82 L CB 2.629 44.657 42.059 -0.052 0.000 1.374 82 L HN 0.646 nan 8.230 nan 0.000 0.411 83 K N 1.162 121.558 120.400 -0.006 0.000 2.340 83 K HA 0.439 4.759 4.320 -0.001 0.000 0.244 83 K C 0.206 176.840 176.600 0.058 0.000 0.973 83 K CA -0.996 55.304 56.287 0.022 0.000 0.828 83 K CB 1.752 34.266 32.500 0.023 0.000 1.226 83 K HN 0.435 nan 8.250 nan 0.000 0.437 84 N N 1.502 120.237 118.700 0.058 0.000 2.137 84 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 84 N C 0.835 176.403 175.510 0.097 0.000 1.017 84 N CA 1.622 54.718 53.050 0.077 0.000 0.859 84 N CB 0.122 38.648 38.487 0.065 0.000 1.002 84 N HN 0.507 nan 8.380 nan 0.000 0.428 85 E N 0.921 121.178 120.200 0.095 0.000 2.265 85 E HA -0.097 4.253 4.350 -0.001 0.000 0.196 85 E C 0.845 177.550 176.600 0.174 0.000 0.996 85 E CA 0.671 57.140 56.400 0.116 0.000 0.832 85 E CB -0.160 29.600 29.700 0.100 0.000 0.756 85 E HN 0.356 nan 8.360 nan 0.000 0.491 86 D N 0.036 120.556 120.400 0.199 0.000 2.363 86 D HA -0.035 4.604 4.640 -0.001 0.000 0.226 86 D C -0.087 176.392 176.300 0.300 0.000 1.020 86 D CA 0.467 54.655 54.000 0.314 0.000 0.892 86 D CB -0.111 40.841 40.800 0.253 0.000 0.900 86 D HN 0.018 nan 8.370 nan 0.000 0.531 87 T N 1.555 116.222 114.554 0.188 0.000 2.751 87 T HA 0.436 4.785 4.350 -0.001 0.000 0.290 87 T C 0.226 174.978 174.700 0.085 0.000 0.919 87 T CA -0.009 62.179 62.100 0.147 0.000 1.136 87 T CB 0.530 69.471 68.868 0.123 0.000 0.875 87 T HN 0.173 nan 8.240 nan 0.000 0.532 88 A N 3.556 126.390 122.820 0.024 0.000 2.410 88 A HA 0.662 4.982 4.320 -0.001 0.000 0.300 88 A C -0.480 176.927 177.584 -0.296 0.000 1.077 88 A CA -0.995 50.946 52.037 -0.160 0.000 0.610 88 A CB 0.737 19.575 19.000 -0.271 0.000 1.371 88 A HN 0.487 nan 8.150 nan 0.000 0.510 89 T N 1.019 115.356 114.554 -0.362 0.000 2.837 89 T HA 0.600 4.949 4.350 -0.001 0.000 0.285 89 T C -1.428 172.916 174.700 -0.594 0.000 0.984 89 T CA 0.433 62.299 62.100 -0.390 0.000 1.049 89 T CB 0.193 68.826 68.868 -0.392 0.000 0.947 89 T HN 0.336 nan 8.240 nan 0.000 0.472 90 Y N 2.240 122.438 120.300 -0.169 0.000 2.334 90 Y HA 0.499 5.048 4.550 -0.001 0.000 0.336 90 Y C -0.229 175.662 175.900 -0.016 0.000 0.960 90 Y CA -1.145 56.958 58.100 0.006 0.000 1.164 90 Y CB 0.595 39.128 38.460 0.122 0.000 1.155 90 Y HN 0.562 nan 8.280 nan 0.000 0.478 91 F N 2.132 122.327 119.950 0.408 0.000 2.397 91 F HA 0.497 5.024 4.527 -0.001 0.000 0.331 91 F C 0.304 176.218 175.800 0.191 0.000 1.090 91 F CA -0.702 57.507 58.000 0.347 0.000 1.065 91 F CB 0.994 40.284 39.000 0.482 0.000 1.184 91 F HN 0.410 nan 8.300 nan 0.000 0.499 92 c N 3.923 122.599 118.600 0.127 0.000 2.382 92 c HA 0.685 5.254 4.570 -0.001 0.000 0.327 92 c C -0.684 173.148 174.090 -0.430 0.000 1.250 92 c CA -0.098 55.922 56.329 -0.515 0.000 1.707 92 c CB 0.608 42.745 42.510 -0.621 0.000 2.272 92 c HN 0.900 nan 8.230 nan 0.000 0.506 93 E N 2.843 122.655 120.200 -0.646 0.000 2.390 93 E HA 0.610 4.960 4.350 -0.001 0.000 0.277 93 E C -1.424 174.905 176.600 -0.451 0.000 0.939 93 E CA -0.074 55.890 56.400 -0.728 0.000 0.769 93 E CB 2.577 31.406 29.700 -1.452 0.000 1.251 93 E HN 0.813 nan 8.360 nan 0.000 0.450 94 T N 1.448 115.840 114.554 -0.271 0.000 2.769 94 T HA 0.667 5.017 4.350 -0.001 0.000 0.306 94 T C -1.926 172.853 174.700 0.132 0.000 1.400 94 T CA -0.463 61.584 62.100 -0.087 0.000 1.007 94 T CB 0.745 69.560 68.868 -0.088 0.000 1.392 94 T HN 0.448 nan 8.240 nan 0.000 0.500 95 Y N 0.098 120.419 120.300 0.035 0.000 2.624 95 Y HA 0.644 5.194 4.550 -0.001 0.000 0.334 95 Y C -0.454 175.592 175.900 0.244 0.000 1.155 95 Y CA -0.989 57.124 58.100 0.021 0.000 1.046 95 Y CB 0.822 39.140 38.460 -0.237 0.000 1.316 95 Y HN 0.555 nan 8.280 nan 0.000 0.457 96 D N -0.426 120.193 120.400 0.365 0.000 2.500 96 D HA 0.392 5.031 4.640 -0.001 0.000 0.217 96 D C -0.298 176.242 176.300 0.399 0.000 1.159 96 D CA 0.403 54.643 54.000 0.399 0.000 0.828 96 D CB 0.599 41.592 40.800 0.321 0.000 1.039 96 D HN 0.835 nan 8.370 nan 0.000 0.512 97 S N -2.256 113.608 115.700 0.274 0.000 2.701 97 S HA 0.290 4.760 4.470 -0.001 0.000 0.267 97 S C -2.591 172.007 174.600 -0.004 0.000 1.034 97 S CA -0.969 57.319 58.200 0.147 0.000 0.867 97 S CB 0.724 64.001 63.200 0.128 0.000 1.123 97 S HN -0.221 nan 8.310 nan 0.000 0.470 98 P HA 0.154 nan 4.420 nan 0.000 0.220 98 P C 0.928 178.161 177.300 -0.111 0.000 1.148 98 P CA 0.925 63.952 63.100 -0.122 0.000 0.803 98 P CB -0.035 31.611 31.700 -0.089 0.000 0.782 99 L N -2.793 118.389 121.223 -0.068 0.000 2.640 99 L HA 0.302 4.641 4.340 -0.001 0.000 0.230 99 L C 1.151 177.960 176.870 -0.101 0.000 1.123 99 L CA -0.123 54.676 54.840 -0.070 0.000 0.900 99 L CB 0.004 42.045 42.059 -0.030 0.000 1.146 99 L HN -0.081 nan 8.230 nan 0.000 0.484 100 G N -0.107 108.611 108.800 -0.137 0.000 3.986 100 G HA2 0.262 4.222 3.960 -0.001 0.000 0.343 100 G HA3 0.262 4.222 3.960 -0.001 0.000 0.343 100 G C -1.439 173.006 174.900 -0.759 0.000 1.413 100 G CA -0.145 44.753 45.100 -0.337 0.000 1.143 100 G HN -0.097 nan 8.290 nan 0.000 0.488 101 D N 1.083 121.061 120.400 -0.704 0.000 2.303 101 D HA 0.482 5.121 4.640 -0.001 0.000 0.236 101 D C -0.916 175.066 176.300 -0.530 0.000 1.068 101 D CA -0.395 53.316 54.000 -0.481 0.000 0.830 101 D CB 0.839 41.562 40.800 -0.129 0.000 1.109 101 D HN 0.326 nan 8.370 nan 0.000 0.496 102 Y N 2.316 122.673 120.300 0.095 0.000 2.331 102 Y HA 0.528 5.077 4.550 -0.001 0.000 0.334 102 Y C -0.647 175.257 175.900 0.005 0.000 0.960 102 Y CA -1.152 57.004 58.100 0.092 0.000 1.130 102 Y CB 1.157 39.634 38.460 0.028 0.000 1.164 102 Y HN 0.256 nan 8.280 nan 0.000 0.458 103 W N 1.417 122.780 121.300 0.104 0.000 2.702 103 W HA 0.679 5.338 4.660 -0.001 0.000 0.331 103 W C 0.383 176.959 176.519 0.094 0.000 1.049 103 W CA -1.082 56.296 57.345 0.056 0.000 1.230 103 W CB 1.853 31.294 29.460 -0.032 0.000 1.408 103 W HN 0.719 nan 8.180 nan 0.000 0.492 104 G N 0.829 109.820 108.800 0.319 0.000 2.606 104 G HA2 0.075 4.035 3.960 -0.001 0.000 0.252 104 G HA3 0.075 4.035 3.960 -0.001 0.000 0.252 104 G C 0.297 175.439 174.900 0.404 0.000 1.206 104 G CA -0.393 44.866 45.100 0.266 0.000 0.861 104 G HN 0.651 nan 8.290 nan 0.000 0.561 105 Q N -0.506 119.466 119.800 0.286 0.000 2.436 105 Q HA 0.233 4.573 4.340 -0.001 0.000 0.209 105 Q C 1.193 177.388 176.000 0.325 0.000 0.965 105 Q CA 0.756 56.737 55.803 0.297 0.000 0.910 105 Q CB -0.031 28.806 28.738 0.165 0.000 0.980 105 Q HN 1.093 nan 8.270 nan 0.000 0.491 106 G N -0.005 108.921 108.800 0.209 0.000 2.895 106 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.686 106 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.686 106 G C -0.639 174.195 174.900 -0.109 0.000 1.108 106 G CA -0.575 44.376 45.100 -0.247 0.000 0.761 106 G HN 0.038 nan 8.290 nan 0.000 0.611 107 T N 2.744 117.258 114.554 -0.068 0.000 2.788 107 T HA 0.599 4.949 4.350 -0.001 0.000 0.296 107 T C 0.680 175.398 174.700 0.030 0.000 1.009 107 T CA 0.122 62.241 62.100 0.032 0.000 0.949 107 T CB 0.986 69.931 68.868 0.127 0.000 0.946 107 T HN 0.875 nan 8.240 nan 0.000 0.453 108 T N 3.080 117.630 114.554 -0.007 0.000 2.853 108 T HA 0.351 4.700 4.350 -0.001 0.000 0.298 108 T C 0.118 174.850 174.700 0.053 0.000 0.978 108 T CA -0.485 61.610 62.100 -0.007 0.000 1.152 108 T CB 0.349 69.195 68.868 -0.037 0.000 0.914 108 T HN 0.302 nan 8.240 nan 0.000 0.539 109 V N 3.981 123.960 119.914 0.108 0.000 2.483 109 V HA 0.436 4.555 4.120 -0.001 0.000 0.297 109 V C 0.129 176.291 176.094 0.114 0.000 1.027 109 V CA -0.735 61.651 62.300 0.143 0.000 0.855 109 V CB 2.142 34.135 31.823 0.283 0.000 0.995 109 V HN 0.999 nan 8.190 nan 0.000 0.424 110 T N 4.404 119.000 114.554 0.071 0.000 2.807 110 T HA 0.571 4.920 4.350 -0.001 0.000 0.279 110 T C -0.469 174.294 174.700 0.105 0.000 0.993 110 T CA -0.380 61.766 62.100 0.077 0.000 0.970 110 T CB 1.711 70.586 68.868 0.011 0.000 0.950 110 T HN 0.315 nan 8.240 nan 0.000 0.441 111 V N 3.295 123.285 119.914 0.127 0.000 2.334 111 V HA 0.783 4.902 4.120 -0.001 0.000 0.281 111 V C 0.015 176.197 176.094 0.146 0.000 1.016 111 V CA -0.291 62.078 62.300 0.116 0.000 0.832 111 V CB 1.142 33.021 31.823 0.093 0.000 0.999 111 V HN 0.953 nan 8.190 nan 0.000 0.439 112 S N 2.882 118.679 115.700 0.161 0.000 2.611 112 S HA 0.387 4.857 4.470 -0.001 0.000 0.268 112 S C 0.738 175.408 174.600 0.117 0.000 1.156 112 S CA 0.199 58.499 58.200 0.168 0.000 0.817 112 S CB 1.973 65.368 63.200 0.325 0.000 1.122 112 S HN 0.839 nan 8.310 nan 0.000 0.466 113 S N 1.370 117.099 115.700 0.049 0.000 2.503 113 S HA 0.457 4.927 4.470 -0.001 0.000 0.217 113 S C 0.963 175.551 174.600 -0.020 0.000 0.999 113 S CA 0.366 58.575 58.200 0.015 0.000 0.914 113 S CB -0.411 62.782 63.200 -0.012 0.000 0.782 113 S HN 1.278 nan 8.310 nan 0.000 0.520 114 A N 2.069 124.825 122.820 -0.107 0.000 2.531 114 A HA 0.515 4.835 4.320 -0.001 0.000 0.236 114 A C 0.496 178.047 177.584 -0.056 0.000 1.062 114 A CA -0.229 51.630 52.037 -0.297 0.000 0.760 114 A CB 0.002 18.394 19.000 -1.013 0.000 0.995 114 A HN 0.400 nan 8.150 nan 0.000 0.501 115 S N 0.622 116.302 115.700 -0.035 0.000 2.610 115 S HA 0.406 4.876 4.470 -0.001 0.000 0.273 115 S C 0.476 175.229 174.600 0.255 0.000 1.274 115 S CA -0.457 57.808 58.200 0.109 0.000 1.023 115 S CB 0.999 64.232 63.200 0.054 0.000 0.962 115 S HN 0.769 nan 8.310 nan 0.000 0.523 116 T N 3.401 118.116 114.554 0.268 0.000 2.916 116 T HA 0.209 4.559 4.350 -0.001 0.000 0.303 116 T C 0.034 174.884 174.700 0.250 0.000 1.025 116 T CA 0.218 62.504 62.100 0.311 0.000 1.142 116 T CB 0.040 69.037 68.868 0.215 0.000 0.947 116 T HN 0.358 nan 8.240 nan 0.000 0.544 117 K N 1.850 122.425 120.400 0.292 0.000 2.588 117 K HA 0.406 4.725 4.320 -0.001 0.000 0.250 117 K C 0.068 176.746 176.600 0.131 0.000 0.972 117 K CA -0.565 55.835 56.287 0.188 0.000 0.821 117 K CB 1.708 34.298 32.500 0.150 0.000 1.249 117 K HN 0.804 nan 8.250 nan 0.000 0.442 118 G N 4.208 113.057 108.800 0.083 0.000 2.594 118 G HA2 0.233 4.193 3.960 -0.001 0.000 0.243 118 G HA3 0.233 4.193 3.960 -0.001 0.000 0.243 118 G C -2.312 172.556 174.900 -0.054 0.000 1.229 118 G CA -0.587 44.504 45.100 -0.015 0.000 0.843 118 G HN 0.377 nan 8.290 nan 0.000 0.578 119 P HA 0.358 nan 4.420 nan 0.000 0.281 119 P C -0.685 176.537 177.300 -0.131 0.000 1.281 119 P CA -0.541 62.511 63.100 -0.080 0.000 0.811 119 P CB 1.755 33.346 31.700 -0.182 0.000 1.154 120 S N -0.476 115.107 115.700 -0.194 0.000 2.482 120 S HA 0.439 4.908 4.470 -0.001 0.000 0.303 120 S C -0.428 173.786 174.600 -0.644 0.000 1.091 120 S CA -0.589 57.353 58.200 -0.431 0.000 1.057 120 S CB 1.037 63.930 63.200 -0.512 0.000 1.031 120 S HN 0.181 nan 8.310 nan 0.000 0.485 121 V N 4.300 123.843 119.914 -0.618 0.000 2.357 121 V HA 0.534 4.653 4.120 -0.001 0.000 0.284 121 V C -0.908 174.900 176.094 -0.478 0.000 1.018 121 V CA -0.495 61.534 62.300 -0.451 0.000 0.841 121 V CB 0.223 31.905 31.823 -0.233 0.000 0.991 121 V HN 0.782 nan 8.190 nan 0.000 0.437 122 F N 5.751 125.721 119.950 0.034 0.000 2.507 122 F HA 0.655 5.181 4.527 -0.001 0.000 0.327 122 F C -2.123 173.710 175.800 0.055 0.000 1.068 122 F CA -2.643 55.381 58.000 0.041 0.000 0.965 122 F CB 2.385 41.411 39.000 0.043 0.000 1.192 122 F HN 0.287 nan 8.300 nan 0.000 0.476 123 P HA 0.270 nan 4.420 nan 0.000 0.288 123 P C -1.115 176.288 177.300 0.172 0.000 1.267 123 P CA -0.265 62.948 63.100 0.187 0.000 0.815 123 P CB 1.717 33.509 31.700 0.152 0.000 0.989 124 L N 2.515 123.839 121.223 0.170 0.000 2.321 124 L HA 0.467 4.806 4.340 -0.001 0.000 0.272 124 L C 0.691 177.630 176.870 0.116 0.000 1.050 124 L CA -0.715 54.206 54.840 0.134 0.000 0.893 124 L CB 0.855 43.001 42.059 0.146 0.000 1.272 124 L HN 0.390 nan 8.230 nan 0.000 0.435 125 A N 5.635 128.510 122.820 0.092 0.000 2.327 125 A HA 0.706 5.026 4.320 -0.001 0.000 0.283 125 A C -2.229 175.386 177.584 0.053 0.000 1.127 125 A CA -1.180 50.905 52.037 0.079 0.000 0.810 125 A CB 0.124 19.169 19.000 0.075 0.000 1.066 125 A HN 0.376 nan 8.150 nan 0.000 0.492 126 P HA 0.378 nan 4.420 nan 0.000 0.277 126 P C -0.246 177.071 177.300 0.028 0.000 1.240 126 P CA 0.081 63.196 63.100 0.024 0.000 0.798 126 P CB 1.425 33.133 31.700 0.014 0.000 0.979 127 S N -0.188 115.524 115.700 0.019 0.000 2.862 127 S HA 0.207 4.677 4.470 -0.001 0.000 0.300 127 S C 1.115 175.723 174.600 0.013 0.000 1.240 127 S CA 0.162 58.374 58.200 0.019 0.000 1.025 127 S CB -0.190 63.021 63.200 0.019 0.000 1.340 127 S HN 0.423 nan 8.310 nan 0.000 0.544 128 S N 0.779 116.486 115.700 0.012 0.000 2.436 128 S HA 0.051 4.520 4.470 -0.001 0.000 0.228 128 S C 1.264 175.868 174.600 0.006 0.000 1.014 128 S CA 0.387 58.593 58.200 0.009 0.000 0.950 128 S CB -0.524 62.681 63.200 0.008 0.000 0.784 128 S HN 0.561 nan 8.310 nan 0.000 0.504 129 K N 1.417 121.821 120.400 0.007 0.000 2.439 129 K HA 0.269 4.588 4.320 -0.001 0.000 0.197 129 K C 1.051 177.654 176.600 0.004 0.000 1.041 129 K CA 0.276 56.566 56.287 0.005 0.000 0.970 129 K CB -0.262 32.241 32.500 0.005 0.000 0.773 129 K HN 0.447 nan 8.250 nan 0.000 0.479 134 S N 2.838 118.536 115.700 -0.004 0.000 3.812 134 S HA 0.513 4.982 4.470 -0.001 0.000 0.195 134 S C 1.517 176.116 174.600 -0.002 0.000 1.460 134 S CA 0.940 59.138 58.200 -0.002 0.000 1.052 134 S CB -1.083 62.115 63.200 -0.002 0.000 1.385 134 S HN 1.347 nan 8.310 nan 0.000 0.490 135 G N 2.494 111.294 108.800 -0.000 0.000 4.163 135 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.300 135 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.300 135 G C 0.964 175.864 174.900 0.001 0.000 1.488 135 G CA 0.120 45.220 45.100 0.001 0.000 1.052 135 G HN 1.127 nan 8.290 nan 0.000 0.687 136 G N 0.048 108.847 108.800 -0.001 0.000 2.921 136 G HA2 0.445 4.404 3.960 -0.001 0.000 0.213 136 G HA3 0.445 4.404 3.960 -0.001 0.000 0.213 136 G C 0.583 175.480 174.900 -0.005 0.000 1.143 136 G CA 1.564 46.664 45.100 -0.001 0.000 0.764 136 G HN 0.920 nan 8.290 nan 0.000 0.542 137 T N 1.098 115.646 114.554 -0.010 0.000 2.875 137 T HA 0.653 5.002 4.350 -0.001 0.000 0.284 137 T C -0.253 174.432 174.700 -0.025 0.000 0.995 137 T CA -0.031 62.056 62.100 -0.021 0.000 1.060 137 T CB 1.796 70.651 68.868 -0.021 0.000 0.967 137 T HN 0.287 nan 8.240 nan 0.000 0.476 138 A N 1.792 124.585 122.820 -0.044 0.000 2.386 138 A HA 0.877 5.197 4.320 -0.001 0.000 0.311 138 A C -0.478 177.055 177.584 -0.086 0.000 1.068 138 A CA -0.856 51.151 52.037 -0.049 0.000 0.743 138 A CB 1.260 20.236 19.000 -0.040 0.000 1.258 138 A HN 1.017 nan 8.150 nan 0.000 0.429 139 A N 1.183 123.964 122.820 -0.066 0.000 2.340 139 A HA 0.893 5.212 4.320 -0.001 0.000 0.331 139 A C -0.672 176.864 177.584 -0.080 0.000 1.140 139 A CA -0.410 51.578 52.037 -0.081 0.000 0.801 139 A CB 0.649 19.632 19.000 -0.029 0.000 1.234 139 A HN 2.117 nan 8.150 nan 0.000 0.469 140 L N -1.266 119.885 121.223 -0.120 0.000 2.622 140 L HA 1.036 5.376 4.340 -0.001 0.000 0.258 140 L C -0.184 176.666 176.870 -0.033 0.000 0.996 140 L CA 0.134 54.937 54.840 -0.061 0.000 0.858 140 L CB 1.382 43.388 42.059 -0.089 0.000 1.449 140 L HN 1.476 nan 8.230 nan 0.000 0.411 141 G N -0.992 107.908 108.800 0.166 0.000 2.489 141 G HA2 0.573 4.532 3.960 -0.001 0.000 0.305 141 G HA3 0.573 4.532 3.960 -0.001 0.000 0.305 141 G C -1.980 173.184 174.900 0.439 0.000 1.311 141 G CA -0.341 44.997 45.100 0.398 0.000 0.813 141 G HN 0.827 nan 8.290 nan 0.000 0.480 142 c N -0.362 118.491 118.600 0.422 0.000 2.498 142 c HA 0.723 5.293 4.570 -0.001 0.000 0.316 142 c C -0.424 173.780 174.090 0.190 0.000 1.209 142 c CA -0.542 55.917 56.329 0.215 0.000 1.518 142 c CB 0.697 43.226 42.510 0.032 0.000 2.147 142 c HN 0.755 nan 8.230 nan 0.000 0.483 143 L N 4.573 125.900 121.223 0.173 0.000 2.265 143 L HA 0.626 4.966 4.340 -0.001 0.000 0.289 143 L C -0.506 176.434 176.870 0.117 0.000 1.033 143 L CA 0.188 55.141 54.840 0.187 0.000 0.814 143 L CB 1.088 43.302 42.059 0.259 0.000 1.203 143 L HN 0.522 nan 8.230 nan 0.000 0.423 144 V N 5.907 125.887 119.914 0.109 0.000 2.270 144 V HA 0.370 4.490 4.120 -0.001 0.000 0.263 144 V C 0.320 176.530 176.094 0.194 0.000 1.066 144 V CA -0.565 61.765 62.300 0.049 0.000 0.857 144 V CB 0.336 32.150 31.823 -0.015 0.000 1.099 144 V HN 0.734 nan 8.190 nan 0.000 0.476 145 K N 2.568 123.054 120.400 0.143 0.000 2.118 145 K HA 0.356 4.675 4.320 -0.001 0.000 0.254 145 K C -0.232 176.495 176.600 0.211 0.000 0.961 145 K CA -0.607 55.814 56.287 0.224 0.000 0.876 145 K CB 0.809 33.487 32.500 0.297 0.000 1.077 145 K HN 0.648 nan 8.250 nan 0.000 0.440 146 D N 2.257 122.762 120.400 0.175 0.000 2.904 146 D HA -0.242 4.397 4.640 -0.001 0.000 0.231 146 D C -1.114 175.274 176.300 0.148 0.000 1.185 146 D CA 1.268 55.333 54.000 0.108 0.000 0.783 146 D CB -1.205 39.653 40.800 0.096 0.000 0.961 146 D HN 0.473 nan 8.370 nan 0.000 0.409 147 Y N -1.345 119.000 120.300 0.074 0.000 2.605 147 Y HA 0.808 5.357 4.550 -0.001 0.000 0.343 147 Y C -1.161 174.902 175.900 0.273 0.000 1.036 147 Y CA -1.756 56.350 58.100 0.009 0.000 1.065 147 Y CB 1.698 39.991 38.460 -0.278 0.000 1.288 147 Y HN -0.021 nan 8.280 nan 0.000 0.481 148 F N 3.067 123.146 119.950 0.215 0.000 2.669 148 F HA 0.625 5.152 4.527 -0.001 0.000 0.315 148 F C -3.089 172.946 175.800 0.391 0.000 1.109 148 F CA -1.736 56.438 58.000 0.289 0.000 1.028 148 F CB 2.340 41.424 39.000 0.140 0.000 1.287 148 F HN 0.481 nan 8.300 nan 0.000 0.452 149 P HA 0.297 nan 4.420 nan 0.000 0.325 149 P C -0.984 176.268 177.300 -0.080 0.000 1.298 149 P CA -0.245 62.352 63.100 -0.839 0.000 0.771 149 P CB 1.389 32.462 31.700 -1.046 0.000 1.389 150 E N 0.119 120.162 120.200 -0.261 0.000 2.392 150 E HA 0.264 4.613 4.350 -0.001 0.000 0.256 150 E C -1.787 174.754 176.600 -0.097 0.000 1.145 150 E CA -1.056 55.264 56.400 -0.133 0.000 0.929 150 E CB -0.231 29.271 29.700 -0.329 0.000 0.998 150 E HN 0.427 nan 8.360 nan 0.000 0.442 151 P HA 0.336 nan 4.420 nan 0.000 0.287 151 P C -1.113 176.175 177.300 -0.019 0.000 1.292 151 P CA -0.619 62.461 63.100 -0.035 0.000 0.879 151 P CB 1.721 33.389 31.700 -0.054 0.000 1.214 152 V N 0.252 120.143 119.914 -0.038 0.000 2.656 152 V HA 0.589 4.709 4.120 -0.001 0.000 0.307 152 V C -0.593 175.447 176.094 -0.089 0.000 1.051 152 V CA -0.396 61.837 62.300 -0.113 0.000 0.893 152 V CB 1.993 33.564 31.823 -0.420 0.000 0.999 152 V HN 0.874 nan 8.190 nan 0.000 0.426 153 T N 3.734 118.237 114.554 -0.085 0.000 2.855 153 T HA 0.855 5.205 4.350 -0.001 0.000 0.281 153 T C -0.589 174.061 174.700 -0.083 0.000 1.007 153 T CA -0.568 61.495 62.100 -0.063 0.000 1.009 153 T CB 1.595 70.433 68.868 -0.050 0.000 0.983 153 T HN 0.613 nan 8.240 nan 0.000 0.455 163 S N -0.457 115.265 115.700 0.036 0.000 3.473 163 S HA -0.181 4.289 4.470 -0.001 0.000 0.339 163 S C 1.336 175.955 174.600 0.032 0.000 1.148 163 S CA 1.967 60.176 58.200 0.015 0.000 0.969 163 S CB -1.259 61.946 63.200 0.008 0.000 0.936 163 S HN 1.132 nan 8.310 nan 0.000 0.530 164 G N -0.485 108.352 108.800 0.062 0.000 2.259 164 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.217 164 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.217 164 G C 0.854 175.797 174.900 0.071 0.000 1.001 164 G CA 0.791 45.929 45.100 0.064 0.000 0.627 164 G HN 1.617 nan 8.290 nan 0.000 0.501 165 A N -0.680 122.184 122.820 0.074 0.000 2.067 165 A HA 0.526 4.845 4.320 -0.001 0.000 0.219 165 A C 1.154 178.787 177.584 0.082 0.000 1.158 165 A CA 1.724 53.800 52.037 0.065 0.000 0.661 165 A CB -0.006 19.027 19.000 0.055 0.000 0.801 165 A HN 1.283 nan 8.150 nan 0.000 0.452 166 L N 0.694 121.993 121.223 0.128 0.000 2.294 166 L HA 0.488 4.827 4.340 -0.001 0.000 0.283 166 L C 0.830 177.762 176.870 0.103 0.000 1.015 166 L CA 0.830 55.746 54.840 0.126 0.000 0.831 166 L CB 1.432 43.614 42.059 0.206 0.000 1.217 166 L HN 0.265 nan 8.230 nan 0.000 0.420 167 T N -1.016 113.556 114.554 0.030 0.000 3.010 167 T HA 0.165 4.514 4.350 -0.001 0.000 0.252 167 T C 0.780 175.434 174.700 -0.077 0.000 0.963 167 T CA 0.374 62.472 62.100 -0.003 0.000 0.952 167 T CB -0.104 68.767 68.868 0.006 0.000 1.182 167 T HN 0.460 nan 8.240 nan 0.000 0.495 168 S N 1.137 116.792 115.700 -0.075 0.000 2.533 168 S HA 0.513 4.983 4.470 -0.001 0.000 0.282 168 S C 0.948 175.443 174.600 -0.175 0.000 1.304 168 S CA 0.732 58.867 58.200 -0.108 0.000 1.063 168 S CB -0.748 62.412 63.200 -0.067 0.000 0.881 168 S HN 1.455 nan 8.310 nan 0.000 0.493 172 H N 2.066 121.037 119.070 -0.165 0.000 2.906 172 H HA 0.491 5.047 4.556 -0.001 0.000 0.324 172 H C -0.630 174.530 175.328 -0.280 0.000 0.973 172 H CA -0.384 55.483 56.048 -0.301 0.000 1.321 172 H CB 2.186 31.673 29.762 -0.458 0.000 1.535 172 H HN 0.568 nan 8.280 nan 0.000 0.518 173 T N 5.488 119.990 114.554 -0.086 0.000 2.853 173 T HA 0.254 4.604 4.350 -0.001 0.000 0.317 173 T C 0.470 175.142 174.700 -0.047 0.000 1.059 173 T CA -0.486 61.635 62.100 0.035 0.000 0.954 173 T CB -0.342 68.587 68.868 0.101 0.000 0.994 173 T HN 0.173 nan 8.240 nan 0.000 0.479 174 F N 3.791 123.819 119.950 0.131 0.000 2.496 174 F HA 0.309 4.835 4.527 -0.001 0.000 0.344 174 F C -1.632 174.228 175.800 0.099 0.000 1.155 174 F CA -2.093 55.967 58.000 0.099 0.000 1.302 174 F CB -0.098 38.956 39.000 0.089 0.000 1.159 174 F HN 0.313 nan 8.300 nan 0.000 0.595 175 P HA 0.212 nan 4.420 nan 0.000 0.275 175 P C -0.866 176.561 177.300 0.212 0.000 1.227 175 P CA -0.337 62.873 63.100 0.184 0.000 0.781 175 P CB 0.640 32.428 31.700 0.147 0.000 0.906 176 A N 2.857 125.793 122.820 0.194 0.000 2.448 176 A HA 0.432 4.752 4.320 -0.001 0.000 0.239 176 A C 0.130 177.870 177.584 0.261 0.000 1.080 176 A CA -0.035 52.150 52.037 0.246 0.000 0.779 176 A CB -0.148 18.995 19.000 0.238 0.000 1.026 176 A HN 0.490 nan 8.150 nan 0.000 0.499 177 V N -0.064 120.012 119.914 0.270 0.000 2.656 177 V HA 0.650 4.770 4.120 -0.001 0.000 0.307 177 V C -0.470 175.708 176.094 0.141 0.000 1.051 177 V CA -1.027 61.392 62.300 0.197 0.000 0.893 177 V CB 1.296 33.185 31.823 0.109 0.000 0.999 177 V HN 0.918 nan 8.190 nan 0.000 0.426 178 L N 4.612 125.853 121.223 0.029 0.000 2.369 178 L HA 0.432 4.772 4.340 -0.001 0.000 0.279 178 L C 0.485 177.264 176.870 -0.152 0.000 1.108 178 L CA 0.666 55.347 54.840 -0.266 0.000 0.852 178 L CB 0.496 42.377 42.059 -0.298 0.000 1.169 178 L HN 0.889 nan 8.230 nan 0.000 0.452 179 Q N 2.724 122.424 119.800 -0.165 0.000 2.354 179 Q HA 0.353 4.692 4.340 -0.001 0.000 0.244 179 Q C 0.662 176.597 176.000 -0.108 0.000 0.969 179 Q CA -0.194 55.551 55.803 -0.096 0.000 0.885 179 Q CB 0.783 29.478 28.738 -0.070 0.000 1.241 179 Q HN 0.862 nan 8.270 nan 0.000 0.461 183 G N 1.384 110.070 108.800 -0.189 0.000 2.136 183 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.242 183 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.242 183 G C -0.223 174.470 174.900 -0.346 0.000 0.989 183 G CA 0.445 45.380 45.100 -0.276 0.000 0.682 183 G HN 0.734 nan 8.290 nan 0.000 0.522 184 L N -0.754 120.307 121.223 -0.269 0.000 2.341 184 L HA 0.685 5.025 4.340 -0.001 0.000 0.267 184 L C 0.316 176.996 176.870 -0.316 0.000 1.009 184 L CA -1.559 53.154 54.840 -0.211 0.000 0.819 184 L CB 1.393 43.394 42.059 -0.097 0.000 1.323 184 L HN 0.090 nan 8.230 nan 0.000 0.425 185 Y N 0.286 120.415 120.300 -0.286 0.000 2.326 185 Y HA 0.459 5.009 4.550 -0.001 0.000 0.324 185 Y C 0.542 176.229 175.900 -0.356 0.000 1.291 185 Y CA 0.049 57.883 58.100 -0.444 0.000 1.348 185 Y CB 1.800 39.735 38.460 -0.875 0.000 1.294 185 Y HN 0.454 nan 8.280 nan 0.000 0.525 186 S N 2.724 118.488 115.700 0.106 0.000 2.566 186 S HA 0.661 5.131 4.470 -0.001 0.000 0.273 186 S C -1.953 172.820 174.600 0.288 0.000 1.157 186 S CA -0.732 57.603 58.200 0.224 0.000 0.938 186 S CB 0.736 64.022 63.200 0.143 0.000 1.087 186 S HN 0.700 nan 8.310 nan 0.000 0.474 187 L N 3.968 125.393 121.223 0.336 0.000 2.455 187 L HA 0.845 5.185 4.340 -0.001 0.000 0.264 187 L C -0.795 176.219 176.870 0.240 0.000 0.968 187 L CA -0.334 54.678 54.840 0.287 0.000 0.827 187 L CB 2.136 44.388 42.059 0.321 0.000 1.317 187 L HN 0.794 nan 8.230 nan 0.000 0.407 188 S N 2.086 117.936 115.700 0.250 0.000 2.537 188 S HA 0.738 5.207 4.470 -0.001 0.000 0.301 188 S C -0.549 174.289 174.600 0.397 0.000 1.092 188 S CA -0.613 57.745 58.200 0.263 0.000 1.048 188 S CB 1.790 65.093 63.200 0.172 0.000 1.053 188 S HN 0.686 nan 8.310 nan 0.000 0.501 189 S N 1.429 117.362 115.700 0.389 0.000 2.733 189 S HA 0.629 5.099 4.470 -0.001 0.000 0.294 189 S C -0.518 174.402 174.600 0.532 0.000 1.149 189 S CA -0.484 57.994 58.200 0.464 0.000 1.034 189 S CB 0.257 63.715 63.200 0.430 0.000 1.015 189 S HN 1.484 nan 8.310 nan 0.000 0.486 190 V N 2.598 122.736 119.914 0.373 0.000 3.103 190 V HA 1.032 5.152 4.120 -0.001 0.000 0.318 190 V C -0.574 175.389 176.094 -0.219 0.000 1.114 190 V CA -0.671 61.708 62.300 0.131 0.000 1.020 190 V CB 1.580 33.530 31.823 0.212 0.000 1.085 190 V HN 0.845 nan 8.190 nan 0.000 0.446 191 V N 1.359 121.020 119.914 -0.422 0.000 3.000 191 V HA 0.745 4.865 4.120 -0.001 0.000 0.300 191 V C -0.296 175.561 176.094 -0.395 0.000 1.251 191 V CA 0.542 62.516 62.300 -0.544 0.000 0.972 191 V CB 2.488 33.718 31.823 -0.987 0.000 1.065 191 V HN 1.555 nan 8.190 nan 0.000 0.431 192 T N 3.562 117.944 114.554 -0.285 0.000 2.867 192 T HA 0.879 5.228 4.350 -0.001 0.000 0.282 192 T C -0.316 174.245 174.700 -0.232 0.000 1.000 192 T CA -0.057 61.919 62.100 -0.206 0.000 1.042 192 T CB 1.480 70.285 68.868 -0.105 0.000 0.973 192 T HN 1.831 nan 8.240 nan 0.000 0.465 193 V N -1.640 118.151 119.914 -0.204 0.000 3.202 193 V HA 0.789 4.909 4.120 -0.001 0.000 0.306 193 V C -3.351 172.699 176.094 -0.073 0.000 1.283 193 V CA -3.157 59.048 62.300 -0.158 0.000 1.065 193 V CB 1.332 32.996 31.823 -0.265 0.000 1.079 193 V HN 0.656 nan 8.190 nan 0.000 0.448 194 P HA 0.261 nan 4.420 nan 0.000 0.271 194 P C 0.936 178.248 177.300 0.019 0.000 1.233 194 P CA 0.451 63.554 63.100 0.006 0.000 0.764 194 P CB 1.118 32.833 31.700 0.025 0.000 0.825 195 S N 1.836 117.541 115.700 0.008 0.000 2.400 195 S HA -0.192 4.278 4.470 -0.001 0.000 0.232 195 S C 1.749 176.371 174.600 0.036 0.000 1.025 195 S CA 1.586 59.797 58.200 0.018 0.000 0.993 195 S CB -1.289 61.917 63.200 0.009 0.000 0.808 195 S HN 0.503 nan 8.310 nan 0.000 0.478 196 S N 2.105 117.824 115.700 0.032 0.000 2.474 196 S HA -0.051 4.418 4.470 -0.001 0.000 0.235 196 S C 1.863 176.492 174.600 0.048 0.000 0.997 196 S CA 0.886 59.106 58.200 0.033 0.000 0.949 196 S CB -0.732 62.483 63.200 0.024 0.000 0.766 196 S HN 0.782 nan 8.310 nan 0.000 0.517 197 S N 1.417 117.159 115.700 0.071 0.000 2.528 197 S HA 0.221 4.691 4.470 -0.001 0.000 0.219 197 S C 1.678 176.362 174.600 0.139 0.000 0.985 197 S CA -0.059 58.201 58.200 0.099 0.000 0.914 197 S CB -0.740 62.546 63.200 0.144 0.000 0.776 197 S HN 0.515 nan 8.310 nan 0.000 0.526 198 L N 1.284 122.594 121.223 0.145 0.000 2.081 198 L HA -0.029 4.310 4.340 -0.001 0.000 0.212 198 L C 2.915 179.848 176.870 0.106 0.000 1.080 198 L CA 1.393 56.335 54.840 0.170 0.000 0.754 198 L CB -1.125 41.003 42.059 0.115 0.000 0.893 198 L HN 0.554 nan 8.230 nan 0.000 0.433 199 G N -0.874 107.965 108.800 0.065 0.000 2.422 199 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.218 199 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.218 199 G C 0.870 175.781 174.900 0.018 0.000 1.140 199 G CA 0.988 46.111 45.100 0.039 0.000 0.775 199 G HN 0.445 nan 8.290 nan 0.000 0.545 206 Y N 2.023 122.394 120.300 0.120 0.000 2.332 206 Y HA 0.716 5.265 4.550 -0.001 0.000 0.326 206 Y C -0.144 175.903 175.900 0.245 0.000 0.978 206 Y CA -1.215 57.012 58.100 0.211 0.000 1.205 206 Y CB 1.159 39.743 38.460 0.208 0.000 1.131 206 Y HN 0.491 nan 8.280 nan 0.000 0.462 207 I N 3.911 124.702 120.570 0.367 0.000 2.466 207 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 207 I C -0.540 175.508 176.117 -0.115 0.000 1.026 207 I CA -0.926 60.450 61.300 0.127 0.000 1.078 207 I CB 1.408 39.436 38.000 0.047 0.000 1.249 207 I HN 0.658 nan 8.210 nan 0.000 0.429 208 c N 3.022 121.328 118.600 -0.489 0.000 2.365 208 c HA 0.624 5.193 4.570 -0.001 0.000 0.351 208 c C -0.241 173.544 174.090 -0.508 0.000 1.240 208 c CA -0.761 54.949 56.329 -1.033 0.000 2.062 208 c CB -0.131 41.509 42.510 -1.451 0.000 2.387 208 c HN 0.793 nan 8.230 nan 0.000 0.537 209 N N 1.807 120.242 118.700 -0.442 0.000 2.476 209 N HA 0.581 5.320 4.740 -0.001 0.000 0.257 209 N C -1.005 174.367 175.510 -0.231 0.000 0.970 209 N CA -0.433 52.467 53.050 -0.249 0.000 0.938 209 N CB 1.782 40.172 38.487 -0.162 0.000 1.144 209 N HN 0.649 nan 8.380 nan 0.000 0.500 210 V N 2.072 121.871 119.914 -0.193 0.000 2.483 210 V HA 0.446 4.565 4.120 -0.001 0.000 0.295 210 V C -0.241 175.782 176.094 -0.117 0.000 1.035 210 V CA -0.801 61.400 62.300 -0.165 0.000 0.896 210 V CB 1.539 33.255 31.823 -0.179 0.000 0.986 210 V HN 0.760 nan 8.190 nan 0.000 0.447 211 N N 1.858 120.499 118.700 -0.098 0.000 2.371 211 N HA 0.351 5.091 4.740 -0.001 0.000 0.291 211 N C -1.383 174.105 175.510 -0.036 0.000 1.053 211 N CA -0.565 52.448 53.050 -0.061 0.000 0.870 211 N CB 1.204 39.654 38.487 -0.061 0.000 1.503 211 N HN 0.880 nan 8.380 nan 0.000 0.485 212 H N 4.133 123.129 119.070 -0.123 0.000 2.675 212 H HA 0.199 4.755 4.556 -0.001 0.000 0.258 212 H C 0.184 175.474 175.328 -0.064 0.000 1.271 212 H CA -0.289 55.686 56.048 -0.123 0.000 1.462 212 H CB 0.797 30.468 29.762 -0.152 0.000 1.467 212 H HN 0.659 nan 8.280 nan 0.000 0.501 213 K N 2.400 122.642 120.400 -0.263 0.000 2.113 213 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 213 K C -1.007 175.458 176.600 -0.225 0.000 1.047 213 K CA 1.361 57.532 56.287 -0.193 0.000 0.928 213 K CB -0.532 31.880 32.500 -0.145 0.000 0.716 213 K HN 0.441 nan 8.250 nan 0.000 0.446 214 P HA -0.159 nan 4.420 nan 0.000 0.218 214 P C 1.026 178.300 177.300 -0.044 0.000 1.148 214 P CA 1.534 64.488 63.100 -0.243 0.000 0.822 214 P CB 0.098 31.599 31.700 -0.331 0.000 0.784 215 S N -3.513 112.217 115.700 0.049 0.000 2.578 215 S HA 0.158 4.628 4.470 -0.001 0.000 0.231 215 S C 0.544 175.201 174.600 0.095 0.000 0.994 215 S CA -0.413 57.885 58.200 0.164 0.000 0.956 215 S CB -0.875 62.512 63.200 0.311 0.000 0.870 215 S HN -0.036 nan 8.310 nan 0.000 0.494 216 N N 1.388 120.110 118.700 0.037 0.000 2.735 216 N HA -0.114 4.625 4.740 -0.001 0.000 0.248 216 N C -1.092 174.436 175.510 0.030 0.000 1.083 216 N CA 1.268 54.329 53.050 0.018 0.000 0.703 216 N CB -1.827 36.670 38.487 0.016 0.000 1.005 216 N HN 0.538 nan 8.380 nan 0.000 0.550 217 T N 1.319 115.908 114.554 0.057 0.000 2.743 217 T HA 0.353 4.702 4.350 -0.001 0.000 0.292 217 T C 0.471 175.173 174.700 0.003 0.000 0.972 217 T CA -0.295 61.827 62.100 0.038 0.000 0.967 217 T CB 1.519 70.421 68.868 0.057 0.000 0.926 217 T HN 0.004 nan 8.240 nan 0.000 0.459 218 K N 2.929 123.317 120.400 -0.019 0.000 2.535 218 K HA 0.631 4.950 4.320 -0.001 0.000 0.253 218 K C -1.225 175.344 176.600 -0.051 0.000 0.953 218 K CA -0.695 55.569 56.287 -0.038 0.000 0.863 218 K CB 2.068 34.549 32.500 -0.032 0.000 1.111 218 K HN 0.290 nan 8.250 nan 0.000 0.431 219 V N 2.221 122.090 119.914 -0.075 0.000 2.735 219 V HA 0.344 4.464 4.120 -0.001 0.000 0.310 219 V C -0.886 175.147 176.094 -0.102 0.000 1.061 219 V CA -0.907 61.342 62.300 -0.085 0.000 0.913 219 V CB 2.203 33.964 31.823 -0.104 0.000 1.005 219 V HN 0.676 nan 8.190 nan 0.000 0.428 220 D N 3.020 123.367 120.400 -0.087 0.000 2.492 220 D HA 0.481 5.120 4.640 -0.001 0.000 0.248 220 D C -0.654 175.598 176.300 -0.080 0.000 1.101 220 D CA -0.534 53.410 54.000 -0.094 0.000 0.840 220 D CB 2.364 43.126 40.800 -0.064 0.000 1.209 220 D HN 0.409 nan 8.370 nan 0.000 0.524 221 K N 1.783 122.121 120.400 -0.102 0.000 2.450 221 K HA 0.249 4.568 4.320 -0.001 0.000 0.257 221 K C -0.665 175.927 176.600 -0.013 0.000 0.953 221 K CA -0.775 55.478 56.287 -0.056 0.000 0.844 221 K CB 1.243 33.702 32.500 -0.068 0.000 1.103 221 K HN 0.121 nan 8.250 nan 0.000 0.429 222 K N 3.298 123.717 120.400 0.031 0.000 2.276 222 K HA 0.344 4.663 4.320 -0.001 0.000 0.283 222 K C -1.113 175.558 176.600 0.118 0.000 1.044 222 K CA -0.577 55.758 56.287 0.081 0.000 0.944 222 K CB 0.798 33.336 32.500 0.063 0.000 1.012 222 K HN 0.355 nan 8.250 nan 0.000 0.472 223 V N 5.124 125.153 119.914 0.192 0.000 2.487 223 V HA 0.359 4.478 4.120 -0.001 0.000 0.298 223 V C -0.644 175.575 176.094 0.208 0.000 1.028 223 V CA -0.634 61.788 62.300 0.204 0.000 0.860 223 V CB 1.309 33.295 31.823 0.273 0.000 0.991 223 V HN 1.023 nan 8.190 nan 0.000 0.427 224 E N 4.510 124.801 120.200 0.152 0.000 2.456 224 E HA 0.627 4.977 4.350 -0.001 0.000 0.276 224 E C -3.152 173.509 176.600 0.101 0.000 0.981 224 E CA -2.563 53.919 56.400 0.136 0.000 0.814 224 E CB 1.800 31.566 29.700 0.111 0.000 1.382 224 E HN 0.331 nan 8.360 nan 0.000 0.459 225 P HA -0.068 nan 4.420 nan 0.000 0.264 225 P C 0.161 177.494 177.300 0.056 0.000 1.193 225 P CA 0.042 63.180 63.100 0.063 0.000 0.763 225 P CB 0.661 32.394 31.700 0.055 0.000 0.810 226 K N 1.837 122.267 120.400 0.049 0.000 1.978 226 K HA -0.203 4.116 4.320 -0.001 0.000 0.214 226 K C 2.000 178.621 176.600 0.035 0.000 1.049 226 K CA 1.794 58.107 56.287 0.043 0.000 0.939 226 K CB -1.289 31.233 32.500 0.037 0.000 0.721 226 K HN 0.323 nan 8.250 nan 0.000 0.441 227 S N 0.155 115.873 115.700 0.030 0.000 2.427 227 S HA -0.255 4.215 4.470 -0.001 0.000 0.261 227 S C 0.682 175.298 174.600 0.026 0.000 1.091 227 S CA 1.484 59.699 58.200 0.025 0.000 1.251 227 S CB -0.451 62.762 63.200 0.023 0.000 1.160 227 S HN 0.600 nan 8.310 nan 0.000 0.436 228 C N 0.000 119.317 119.300 0.029 0.000 2.653 228 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 228 C CA 0.000 59.035 59.018 0.029 0.000 1.963 228 C CB 0.000 27.754 27.740 0.023 0.000 2.134 228 C HN 0.000 nan 8.230 nan 0.000 0.568