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 1oni_1_I DATA FIRST_RESID 2 DATA SEQUENCE SSLIRRVIST AKAPGAIGPY SQAVLVDRTI YISGQIGMDP SSGQLVSGGV DATA SEQUENCE AEEAKQALKN MGEILKAAGC DFTNVVKTTV LLADINDFNT VNEIYKQYFK DATA SEQUENCE SNFPARAAYQ VAALPKGSRI EIEAVAIQGP LTTAS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.203 58.200 0.006 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 S N -0.149 115.556 115.700 0.008 0.000 2.802 3 S HA 0.305 4.775 4.470 -0.000 0.000 0.272 3 S C -2.144 172.463 174.600 0.011 0.000 0.788 3 S CA -0.824 57.382 58.200 0.009 0.000 1.016 3 S CB -0.086 63.119 63.200 0.008 0.000 1.278 3 S HN 0.524 nan 8.310 nan 0.000 0.494 4 L N 3.039 124.271 121.223 0.014 0.000 2.309 4 L HA 0.602 4.942 4.340 -0.000 0.000 0.282 4 L C -0.435 176.446 176.870 0.018 0.000 1.036 4 L CA -0.936 53.914 54.840 0.018 0.000 0.806 4 L CB 0.881 42.953 42.059 0.023 0.000 1.220 4 L HN 0.515 nan 8.230 nan 0.000 0.429 5 I N 3.057 123.637 120.570 0.018 0.000 2.353 5 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 5 I C 0.147 176.277 176.117 0.022 0.000 0.992 5 I CA -0.281 61.029 61.300 0.016 0.000 1.268 5 I CB 1.312 39.319 38.000 0.012 0.000 1.387 5 I HN 0.645 nan 8.210 nan 0.000 0.478 6 R N 6.438 126.951 120.500 0.021 0.000 2.393 6 R HA 0.580 4.919 4.340 -0.000 0.000 0.310 6 R C -0.904 175.408 176.300 0.020 0.000 0.968 6 R CA -0.599 55.517 56.100 0.027 0.000 0.867 6 R CB 1.229 31.545 30.300 0.027 0.000 1.124 6 R HN 0.605 nan 8.270 nan 0.000 0.450 7 R N 3.232 123.746 120.500 0.023 0.000 2.476 7 R HA 0.333 4.673 4.340 -0.000 0.000 0.305 7 R C -1.162 175.149 176.300 0.017 0.000 0.965 7 R CA -0.859 55.250 56.100 0.014 0.000 0.867 7 R CB 2.429 32.735 30.300 0.009 0.000 1.176 7 R HN 0.315 nan 8.270 nan 0.000 0.447 8 V N 5.612 125.531 119.914 0.009 0.000 2.368 8 V HA 0.193 4.313 4.120 -0.000 0.000 0.266 8 V C 0.499 176.590 176.094 -0.005 0.000 1.045 8 V CA -0.539 61.765 62.300 0.005 0.000 0.899 8 V CB 0.913 32.733 31.823 -0.004 0.000 1.006 8 V HN 0.563 nan 8.190 nan 0.000 0.470 9 I N 4.246 124.814 120.570 -0.004 0.000 2.496 9 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 9 I C 0.571 176.671 176.117 -0.028 0.000 1.080 9 I CA 0.665 61.956 61.300 -0.015 0.000 1.404 9 I CB 1.023 39.016 38.000 -0.012 0.000 1.403 9 I HN 0.610 nan 8.210 nan 0.000 0.539 10 S N 4.134 119.815 115.700 -0.032 0.000 2.737 10 S HA 0.406 4.876 4.470 -0.000 0.000 0.269 10 S C -0.553 174.025 174.600 -0.036 0.000 1.150 10 S CA -0.405 57.771 58.200 -0.041 0.000 1.077 10 S CB 0.855 64.029 63.200 -0.042 0.000 1.075 10 S HN 0.784 nan 8.310 nan 0.000 0.476 11 T N 2.970 117.501 114.554 -0.037 0.000 2.848 11 T HA 0.658 5.007 4.350 -0.000 0.000 0.285 11 T C 0.929 175.611 174.700 -0.029 0.000 0.995 11 T CA 0.024 62.105 62.100 -0.031 0.000 0.970 11 T CB 1.291 70.141 68.868 -0.032 0.000 0.976 11 T HN 0.689 nan 8.240 nan 0.000 0.441 12 A N 4.241 127.047 122.820 -0.024 0.000 2.168 12 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 12 A C 2.033 179.607 177.584 -0.015 0.000 1.152 12 A CA 0.559 52.584 52.037 -0.020 0.000 0.716 12 A CB -0.265 18.725 19.000 -0.017 0.000 0.794 12 A HN 0.752 nan 8.150 nan 0.000 0.465 13 K N 0.058 120.448 120.400 -0.016 0.000 2.442 13 K HA 0.142 4.461 4.320 -0.000 0.000 0.198 13 K C 0.619 177.212 176.600 -0.012 0.000 1.042 13 K CA 0.896 57.175 56.287 -0.012 0.000 0.958 13 K CB -0.371 32.120 32.500 -0.015 0.000 0.766 13 K HN 0.498 nan 8.250 nan 0.000 0.474 14 A N 1.565 124.375 122.820 -0.015 0.000 2.469 14 A HA 0.571 4.891 4.320 -0.000 0.000 0.299 14 A C -2.762 174.815 177.584 -0.011 0.000 1.098 14 A CA -1.788 50.242 52.037 -0.011 0.000 0.737 14 A CB 1.233 20.224 19.000 -0.015 0.000 1.312 14 A HN -0.183 nan 8.150 nan 0.000 0.414 15 P HA 0.241 nan 4.420 nan 0.000 0.265 15 P C 0.514 177.805 177.300 -0.016 0.000 1.193 15 P CA 0.535 63.636 63.100 0.002 0.000 0.765 15 P CB 0.541 32.254 31.700 0.021 0.000 0.823 16 G N 2.397 111.180 108.800 -0.027 0.000 2.667 16 G HA2 0.404 4.364 3.960 -0.000 0.000 0.250 16 G HA3 0.404 4.364 3.960 -0.000 0.000 0.250 16 G C -0.177 174.671 174.900 -0.086 0.000 1.212 16 G CA -0.238 44.824 45.100 -0.063 0.000 0.874 16 G HN 0.641 nan 8.290 nan 0.000 0.561 17 A N -0.089 122.610 122.820 -0.202 0.000 2.483 17 A HA 0.382 4.702 4.320 -0.000 0.000 0.238 17 A C 0.404 177.962 177.584 -0.045 0.000 1.070 17 A CA -0.209 51.606 52.037 -0.371 0.000 0.770 17 A CB 0.258 18.883 19.000 -0.625 0.000 1.008 17 A HN 0.457 nan 8.150 nan 0.000 0.497 18 I N 2.454 123.202 120.570 0.296 0.000 2.889 18 I HA 0.403 4.573 4.170 -0.000 0.000 0.315 18 I C 1.079 177.387 176.117 0.319 0.000 1.207 18 I CA 1.336 62.813 61.300 0.296 0.000 1.202 18 I CB -1.117 37.029 38.000 0.242 0.000 1.693 18 I HN 1.050 nan 8.210 nan 0.000 0.538 19 G N 5.001 113.909 108.800 0.181 0.000 2.317 19 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.196 19 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.196 19 G C -2.497 172.475 174.900 0.120 0.000 1.255 19 G CA -0.540 44.649 45.100 0.148 0.000 1.243 19 G HN 0.121 nan 8.290 nan 0.000 0.535 20 P HA 0.463 nan 4.420 nan 0.000 0.208 20 P C -1.205 176.214 177.300 0.198 0.000 1.837 20 P CA 0.052 63.221 63.100 0.114 0.000 0.953 20 P CB -0.803 30.946 31.700 0.081 0.000 1.870 21 Y N -1.597 118.706 120.300 0.004 0.000 2.571 21 Y HA 0.719 5.269 4.550 -0.000 0.000 0.341 21 Y C -0.653 175.253 175.900 0.009 0.000 1.076 21 Y CA -1.643 56.461 58.100 0.007 0.000 1.029 21 Y CB 0.712 39.177 38.460 0.009 0.000 1.308 21 Y HN 0.009 nan 8.280 nan 0.000 0.461 22 S N 1.351 116.994 115.700 -0.096 0.000 2.648 22 S HA 0.350 4.820 4.470 -0.000 0.000 0.305 22 S C 0.322 174.844 174.600 -0.129 0.000 1.094 22 S CA -0.748 57.332 58.200 -0.200 0.000 0.983 22 S CB 2.076 65.233 63.200 -0.072 0.000 1.101 22 S HN 0.886 nan 8.310 nan 0.000 0.514 23 Q N 0.382 120.101 119.800 -0.135 0.000 2.077 23 Q HA 0.028 4.368 4.340 -0.000 0.000 0.206 23 Q C 0.679 176.705 176.000 0.043 0.000 0.989 23 Q CA 1.680 57.462 55.803 -0.035 0.000 0.853 23 Q CB -0.213 28.497 28.738 -0.047 0.000 0.907 23 Q HN 0.903 nan 8.270 nan 0.000 0.418 24 A N -0.898 121.942 122.820 0.034 0.000 2.612 24 A HA 0.584 4.904 4.320 -0.000 0.000 0.293 24 A C -1.599 176.026 177.584 0.067 0.000 1.075 24 A CA -0.693 51.384 52.037 0.067 0.000 0.680 24 A CB 1.793 20.819 19.000 0.042 0.000 1.279 24 A HN -0.034 nan 8.150 nan 0.000 0.411 25 V N 1.532 121.514 119.914 0.113 0.000 2.483 25 V HA 0.556 4.676 4.120 -0.000 0.000 0.297 25 V C -0.805 175.369 176.094 0.134 0.000 1.027 25 V CA -0.423 61.944 62.300 0.112 0.000 0.855 25 V CB 1.320 33.218 31.823 0.124 0.000 0.995 25 V HN 0.971 nan 8.190 nan 0.000 0.424 26 L N 7.057 128.327 121.223 0.078 0.000 2.295 26 L HA 0.883 5.223 4.340 -0.000 0.000 0.285 26 L C -0.779 176.133 176.870 0.070 0.000 1.035 26 L CA 0.142 55.015 54.840 0.056 0.000 0.806 26 L CB 1.678 43.748 42.059 0.018 0.000 1.214 26 L HN 0.430 nan 8.230 nan 0.000 0.426 27 V N 4.120 124.083 119.914 0.082 0.000 2.655 27 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 27 V C -0.500 175.629 176.094 0.058 0.000 1.082 27 V CA -0.581 61.767 62.300 0.079 0.000 0.899 27 V CB 1.376 33.268 31.823 0.116 0.000 1.014 27 V HN 0.829 nan 8.190 nan 0.000 0.429 28 D N 4.001 124.423 120.400 0.037 0.000 2.697 28 D HA -0.225 4.415 4.640 -0.000 0.000 0.235 28 D C 1.188 177.496 176.300 0.013 0.000 1.167 28 D CA 1.583 55.598 54.000 0.026 0.000 0.656 28 D CB -0.448 40.372 40.800 0.033 0.000 1.025 28 D HN 0.871 nan 8.370 nan 0.000 0.419 29 R N -2.726 117.775 120.500 0.002 0.000 3.862 29 R HA -0.202 4.137 4.340 -0.000 0.000 0.470 29 R C -0.074 176.202 176.300 -0.040 0.000 0.879 29 R CA 1.689 57.780 56.100 -0.015 0.000 1.508 29 R CB -2.230 28.064 30.300 -0.010 0.000 2.170 29 R HN 0.417 nan 8.270 nan 0.000 0.496 30 T N 2.022 116.546 114.554 -0.051 0.000 2.771 30 T HA 0.575 4.925 4.350 -0.000 0.000 0.291 30 T C 0.414 174.989 174.700 -0.208 0.000 0.954 30 T CA -0.244 61.760 62.100 -0.160 0.000 1.045 30 T CB 1.139 69.889 68.868 -0.196 0.000 0.917 30 T HN 0.103 nan 8.240 nan 0.000 0.484 31 I N 3.570 123.981 120.570 -0.265 0.000 2.339 31 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 31 I C -0.847 175.089 176.117 -0.302 0.000 0.994 31 I CA -0.980 60.210 61.300 -0.183 0.000 1.191 31 I CB 0.871 38.819 38.000 -0.087 0.000 1.343 31 I HN 0.586 nan 8.210 nan 0.000 0.458 32 Y N 6.590 126.909 120.300 0.031 0.000 2.367 32 Y HA 0.496 5.046 4.550 -0.000 0.000 0.342 32 Y C 0.258 176.185 175.900 0.045 0.000 0.979 32 Y CA -0.497 57.627 58.100 0.040 0.000 1.161 32 Y CB 0.833 39.317 38.460 0.039 0.000 1.155 32 Y HN 0.369 nan 8.280 nan 0.000 0.503 33 I N 2.854 123.515 120.570 0.152 0.000 2.336 33 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 33 I C 0.211 176.412 176.117 0.139 0.000 0.991 33 I CA -0.586 60.785 61.300 0.119 0.000 1.227 33 I CB 1.354 39.401 38.000 0.079 0.000 1.366 33 I HN 0.556 nan 8.210 nan 0.000 0.466 34 S N 3.580 119.371 115.700 0.153 0.000 2.580 34 S HA 0.133 4.603 4.470 -0.000 0.000 0.266 34 S C 0.691 175.364 174.600 0.121 0.000 1.354 34 S CA -0.472 57.828 58.200 0.167 0.000 1.008 34 S CB 0.704 64.088 63.200 0.307 0.000 0.898 34 S HN 0.836 nan 8.310 nan 0.000 0.555 35 G N 1.528 110.372 108.800 0.073 0.000 2.313 35 G HA2 0.223 4.183 3.960 -0.000 0.000 0.250 35 G HA3 0.223 4.183 3.960 -0.000 0.000 0.250 35 G C -0.425 174.512 174.900 0.061 0.000 1.281 35 G CA -0.301 44.825 45.100 0.043 0.000 0.917 35 G HN 0.432 nan 8.290 nan 0.000 0.501 36 Q N 0.777 120.614 119.800 0.061 0.000 2.271 36 Q HA 0.490 4.830 4.340 -0.000 0.000 0.258 36 Q C 0.549 176.571 176.000 0.036 0.000 0.936 36 Q CA -0.431 55.408 55.803 0.060 0.000 0.909 36 Q CB 2.012 30.785 28.738 0.058 0.000 1.253 36 Q HN 0.713 nan 8.270 nan 0.000 0.440 37 I N -2.848 117.742 120.570 0.033 0.000 3.100 37 I HA 0.713 4.883 4.170 -0.000 0.000 0.312 37 I C 0.888 177.015 176.117 0.017 0.000 1.063 37 I CA -1.325 59.985 61.300 0.017 0.000 1.031 37 I CB 1.493 39.499 38.000 0.011 0.000 1.243 37 I HN 0.519 nan 8.210 nan 0.000 0.483 38 G N 2.621 111.427 108.800 0.010 0.000 3.397 38 G HA2 0.237 4.197 3.960 -0.000 0.000 0.248 38 G HA3 0.237 4.197 3.960 -0.000 0.000 0.248 38 G C 0.143 175.050 174.900 0.012 0.000 1.284 38 G CA -0.322 44.783 45.100 0.009 0.000 1.570 38 G HN 0.490 nan 8.290 nan 0.000 0.587 39 M N 1.196 120.806 119.600 0.017 0.000 2.185 39 M HA 0.111 4.591 4.480 -0.000 0.000 0.357 39 M C -0.029 176.281 176.300 0.016 0.000 1.260 39 M CA -0.323 54.988 55.300 0.019 0.000 1.124 39 M CB 1.005 33.622 32.600 0.028 0.000 1.600 39 M HN 0.185 nan 8.290 nan 0.000 0.467 40 D N 5.664 126.073 120.400 0.014 0.000 2.351 40 D HA 0.119 4.759 4.640 -0.000 0.000 0.251 40 D C -2.038 174.269 176.300 0.011 0.000 1.137 40 D CA -1.531 52.476 54.000 0.012 0.000 0.879 40 D CB 1.579 42.386 40.800 0.012 0.000 1.181 40 D HN 0.288 nan 8.370 nan 0.000 0.448 41 P HA -0.082 nan 4.420 nan 0.000 0.218 41 P C 1.188 178.491 177.300 0.004 0.000 1.149 41 P CA 0.772 63.876 63.100 0.006 0.000 0.817 41 P CB 0.345 32.047 31.700 0.003 0.000 0.785 42 S N -0.308 115.395 115.700 0.005 0.000 2.336 42 S HA -0.095 4.374 4.470 -0.000 0.000 0.216 42 S C 2.075 176.678 174.600 0.005 0.000 1.032 42 S CA 1.743 59.945 58.200 0.004 0.000 0.973 42 S CB -0.942 62.261 63.200 0.005 0.000 0.888 42 S HN 0.306 nan 8.310 nan 0.000 0.455 43 S N 0.454 116.159 115.700 0.007 0.000 2.446 43 S HA 0.278 4.748 4.470 -0.000 0.000 0.225 43 S C 1.685 176.290 174.600 0.009 0.000 1.016 43 S CA 0.825 59.029 58.200 0.008 0.000 0.943 43 S CB -0.489 62.716 63.200 0.008 0.000 0.786 43 S HN 0.879 nan 8.310 nan 0.000 0.508 44 G N 0.751 109.558 108.800 0.011 0.000 2.143 44 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 44 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 44 G C -0.165 174.745 174.900 0.017 0.000 0.991 44 G CA 0.258 45.367 45.100 0.016 0.000 0.689 44 G HN 0.543 nan 8.290 nan 0.000 0.522 45 Q N -0.656 119.152 119.800 0.014 0.000 2.301 45 Q HA 0.624 4.964 4.340 -0.000 0.000 0.267 45 Q C 0.839 176.847 176.000 0.013 0.000 1.035 45 Q CA -0.863 54.948 55.803 0.013 0.000 0.856 45 Q CB 1.630 30.374 28.738 0.010 0.000 1.337 45 Q HN 0.358 nan 8.270 nan 0.000 0.450 46 L N 1.448 122.677 121.223 0.011 0.000 2.485 46 L HA 0.079 4.419 4.340 -0.000 0.000 0.275 46 L C 0.557 177.432 176.870 0.010 0.000 1.207 46 L CA -0.395 54.451 54.840 0.010 0.000 0.855 46 L CB 0.386 42.450 42.059 0.007 0.000 1.114 46 L HN 0.403 nan 8.230 nan 0.000 0.485 47 V N 0.675 120.596 119.914 0.010 0.000 2.924 47 V HA 0.280 4.400 4.120 -0.000 0.000 0.305 47 V C 0.580 176.680 176.094 0.010 0.000 1.073 47 V CA -0.733 61.574 62.300 0.011 0.000 1.098 47 V CB 1.116 32.947 31.823 0.013 0.000 1.000 47 V HN 0.877 nan 8.190 nan 0.000 0.484 48 S N 1.871 117.577 115.700 0.010 0.000 2.669 48 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 48 S C 1.068 175.674 174.600 0.010 0.000 1.225 48 S CA 0.058 58.263 58.200 0.008 0.000 0.991 48 S CB 0.993 64.198 63.200 0.008 0.000 0.987 48 S HN 2.629 nan 8.310 nan 0.000 0.552 49 G N -0.796 108.009 108.800 0.009 0.000 2.284 49 G HA2 0.393 4.352 3.960 -0.000 0.000 0.201 49 G HA3 0.393 4.352 3.960 -0.000 0.000 0.201 49 G C 0.944 175.850 174.900 0.010 0.000 0.998 49 G CA 0.194 45.300 45.100 0.010 0.000 0.651 49 G HN 2.452 nan 8.290 nan 0.000 0.489 50 G N -1.880 106.925 108.800 0.008 0.000 2.483 50 G HA2 0.190 4.150 3.960 -0.000 0.000 0.521 50 G HA3 0.190 4.150 3.960 -0.000 0.000 0.521 50 G C 0.839 175.743 174.900 0.006 0.000 1.278 50 G CA 0.826 45.930 45.100 0.005 0.000 0.965 50 G HN 1.585 nan 8.290 nan 0.000 0.504 51 V N 0.839 120.755 119.914 0.003 0.000 2.392 51 V HA 0.056 4.176 4.120 -0.000 0.000 0.249 51 V C 3.134 179.238 176.094 0.015 0.000 1.059 51 V CA 3.675 65.976 62.300 0.002 0.000 1.051 51 V CB -1.017 30.801 31.823 -0.008 0.000 0.658 51 V HN 2.132 nan 8.190 nan 0.000 0.455 52 A N -0.311 122.522 122.820 0.021 0.000 1.858 52 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 52 A C 1.965 179.572 177.584 0.038 0.000 1.190 52 A CA 2.030 54.088 52.037 0.035 0.000 0.617 52 A CB -0.677 18.343 19.000 0.034 0.000 0.827 52 A HN 0.618 nan 8.150 nan 0.000 0.443 53 E N 0.168 120.386 120.200 0.029 0.000 2.110 53 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 53 E C 1.936 178.551 176.600 0.025 0.000 0.988 53 E CA 1.523 57.941 56.400 0.029 0.000 0.804 53 E CB -0.246 29.467 29.700 0.022 0.000 0.745 53 E HN 0.765 nan 8.360 nan 0.000 0.458 54 E N 0.126 120.337 120.200 0.018 0.000 2.072 54 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 54 E C 2.052 178.659 176.600 0.011 0.000 0.985 54 E CA 0.881 57.288 56.400 0.011 0.000 0.801 54 E CB -0.141 29.562 29.700 0.005 0.000 0.750 54 E HN 0.282 nan 8.360 nan 0.000 0.452 55 A N 1.681 124.514 122.820 0.021 0.000 1.933 55 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 55 A C 2.052 179.638 177.584 0.003 0.000 1.175 55 A CA 1.689 53.742 52.037 0.028 0.000 0.628 55 A CB -0.337 18.699 19.000 0.059 0.000 0.814 55 A HN 0.078 nan 8.150 nan 0.000 0.444 56 K N -0.806 119.609 120.400 0.025 0.000 2.025 56 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 56 K C 2.280 178.855 176.600 -0.042 0.000 1.049 56 K CA 1.720 58.023 56.287 0.028 0.000 0.933 56 K CB -0.177 32.382 32.500 0.099 0.000 0.714 56 K HN 0.385 nan 8.250 nan 0.000 0.438 57 Q N 0.514 120.308 119.800 -0.009 0.000 2.084 57 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 57 Q C 1.753 177.732 176.000 -0.035 0.000 0.978 57 Q CA 1.959 57.754 55.803 -0.012 0.000 0.844 57 Q CB -0.373 28.368 28.738 0.006 0.000 0.898 57 Q HN 0.414 nan 8.270 nan 0.000 0.426 58 A N -0.046 122.754 122.820 -0.033 0.000 1.933 58 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 58 A C 2.069 179.620 177.584 -0.055 0.000 1.175 58 A CA 1.432 53.456 52.037 -0.022 0.000 0.628 58 A CB -0.689 18.312 19.000 0.002 0.000 0.814 58 A HN 0.449 nan 8.150 nan 0.000 0.444 59 L N -1.026 120.099 121.223 -0.164 0.000 2.156 59 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 59 L C 2.515 179.232 176.870 -0.254 0.000 1.095 59 L CA 1.251 55.909 54.840 -0.303 0.000 0.770 59 L CB -0.276 41.308 42.059 -0.791 0.000 0.914 59 L HN 0.313 nan 8.230 nan 0.000 0.439 60 K N -0.140 120.116 120.400 -0.239 0.000 2.057 60 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 60 K C 1.922 178.513 176.600 -0.014 0.000 1.049 60 K CA 1.309 57.564 56.287 -0.055 0.000 0.931 60 K CB -0.115 32.387 32.500 0.003 0.000 0.714 60 K HN 0.252 nan 8.250 nan 0.000 0.440 61 N N 1.033 119.718 118.700 -0.025 0.000 2.069 61 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 61 N C 1.673 177.169 175.510 -0.023 0.000 1.031 61 N CA 1.293 54.335 53.050 -0.013 0.000 0.852 61 N CB -0.192 38.296 38.487 0.001 0.000 1.018 61 N HN 0.205 nan 8.380 nan 0.000 0.423 62 M N 0.378 119.970 119.600 -0.014 0.000 2.117 62 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 62 M C 1.883 178.078 176.300 -0.176 0.000 1.065 62 M CA 1.851 57.134 55.300 -0.029 0.000 1.114 62 M CB -0.378 32.263 32.600 0.067 0.000 1.361 62 M HN 0.147 nan 8.290 nan 0.000 0.408 63 G N 0.029 108.706 108.800 -0.205 0.000 2.422 63 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 63 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 63 G C 1.321 176.074 174.900 -0.246 0.000 1.146 63 G CA 0.757 45.579 45.100 -0.463 0.000 0.769 63 G HN 0.477 nan 8.290 nan 0.000 0.547 64 E N 0.299 120.430 120.200 -0.114 0.000 2.150 64 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 64 E C 2.566 179.113 176.600 -0.088 0.000 0.985 64 E CA 0.361 56.714 56.400 -0.078 0.000 0.814 64 E CB -0.077 29.600 29.700 -0.039 0.000 0.752 64 E HN 0.532 nan 8.360 nan 0.000 0.466 65 I N 0.686 121.201 120.570 -0.093 0.000 2.233 65 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 65 I C 2.425 178.483 176.117 -0.097 0.000 1.093 65 I CA 0.669 61.925 61.300 -0.074 0.000 1.380 65 I CB -0.225 37.747 38.000 -0.048 0.000 1.067 65 I HN 0.031 nan 8.210 nan 0.000 0.413 66 L N 0.734 121.862 121.223 -0.159 0.000 2.042 66 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 66 L C 2.632 179.416 176.870 -0.143 0.000 1.076 66 L CA 1.618 56.350 54.840 -0.179 0.000 0.749 66 L CB -0.567 41.295 42.059 -0.328 0.000 0.893 66 L HN 0.218 nan 8.230 nan 0.000 0.432 67 K N 0.225 120.537 120.400 -0.147 0.000 2.057 67 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 67 K C 2.022 178.581 176.600 -0.069 0.000 1.049 67 K CA 1.327 57.553 56.287 -0.101 0.000 0.931 67 K CB -0.115 32.332 32.500 -0.088 0.000 0.714 67 K HN 0.285 nan 8.250 nan 0.000 0.440 68 A N 0.239 123.021 122.820 -0.063 0.000 2.172 68 A HA 0.026 4.345 4.320 -0.000 0.000 0.216 68 A C 1.821 179.381 177.584 -0.041 0.000 1.154 68 A CA 1.461 53.471 52.037 -0.045 0.000 0.701 68 A CB -0.313 18.663 19.000 -0.041 0.000 0.789 68 A HN 0.424 nan 8.150 nan 0.000 0.465 69 A N -2.044 120.747 122.820 -0.049 0.000 2.430 69 A HA 0.475 4.795 4.320 -0.000 0.000 0.243 69 A C 1.489 179.048 177.584 -0.041 0.000 1.254 69 A CA 0.886 52.899 52.037 -0.040 0.000 0.914 69 A CB -0.604 18.372 19.000 -0.041 0.000 0.998 69 A HN 1.747 nan 8.150 nan 0.000 0.515 70 G N -1.531 107.241 108.800 -0.046 0.000 2.136 70 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 70 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 70 G C 0.092 174.963 174.900 -0.048 0.000 0.989 70 G CA 0.180 45.255 45.100 -0.041 0.000 0.682 70 G HN 0.753 nan 8.290 nan 0.000 0.522 71 C N -0.076 119.182 119.300 -0.070 0.000 3.044 71 C HA 0.920 5.380 4.460 -0.000 0.000 0.315 71 C C 0.014 174.931 174.990 -0.121 0.000 1.320 71 C CA -0.009 58.964 59.018 -0.076 0.000 1.582 71 C CB 1.964 29.659 27.740 -0.074 0.000 2.039 71 C HN 0.753 nan 8.230 nan 0.000 0.466 72 D N -1.187 119.141 120.400 -0.120 0.000 2.801 72 D HA 0.419 5.059 4.640 -0.000 0.000 0.277 72 D C 0.136 176.317 176.300 -0.199 0.000 1.125 72 D CA -0.753 53.132 54.000 -0.192 0.000 1.102 72 D CB -0.071 40.690 40.800 -0.065 0.000 1.400 72 D HN 0.270 nan 8.370 nan 0.000 0.601 73 F N -0.149 119.756 119.950 -0.076 0.000 2.333 73 F HA -0.042 4.485 4.527 0.000 0.000 0.300 73 F C 2.544 178.379 175.800 0.059 0.000 1.083 73 F CA 1.585 59.517 58.000 -0.113 0.000 1.395 73 F CB -0.716 38.033 39.000 -0.418 0.000 1.056 73 F HN 0.496 nan 8.300 nan 0.000 0.529 74 T N -2.931 111.734 114.554 0.184 0.000 3.007 74 T HA -0.153 4.196 4.350 -0.000 0.000 0.270 74 T C 1.354 176.125 174.700 0.119 0.000 1.107 74 T CA 1.470 63.659 62.100 0.148 0.000 1.118 74 T CB -0.670 68.246 68.868 0.081 0.000 0.889 74 T HN 0.246 nan 8.240 nan 0.000 0.506 75 N N 0.593 119.347 118.700 0.089 0.000 2.422 75 N HA 0.172 4.912 4.740 -0.000 0.000 0.181 75 N C -0.202 175.356 175.510 0.081 0.000 1.080 75 N CA -0.037 53.046 53.050 0.054 0.000 0.893 75 N CB 0.112 38.602 38.487 0.006 0.000 0.973 75 N HN 0.278 nan 8.380 nan 0.000 0.456 76 V N 1.551 121.566 119.914 0.169 0.000 2.572 76 V HA 0.023 4.143 4.120 -0.000 0.000 0.291 76 V C 1.392 177.566 176.094 0.133 0.000 1.039 76 V CA -0.040 62.377 62.300 0.195 0.000 1.055 76 V CB 1.303 33.378 31.823 0.421 0.000 0.969 76 V HN 0.128 nan 8.190 nan 0.000 0.482 77 V N 1.101 121.058 119.914 0.071 0.000 3.570 77 V HA 0.483 4.603 4.120 -0.000 0.000 0.257 77 V C 0.330 176.446 176.094 0.037 0.000 1.272 77 V CA 0.311 62.639 62.300 0.047 0.000 1.079 77 V CB 0.219 32.056 31.823 0.024 0.000 0.829 77 V HN 0.703 nan 8.190 nan 0.000 0.454 78 K N 1.796 122.215 120.400 0.033 0.000 2.550 78 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 78 K C -0.573 176.048 176.600 0.034 0.000 0.943 78 K CA 0.517 56.822 56.287 0.031 0.000 0.806 78 K CB 2.051 34.576 32.500 0.041 0.000 1.289 78 K HN 0.536 nan 8.250 nan 0.000 0.435 79 T N -0.871 113.696 114.554 0.020 0.000 2.907 79 T HA 0.732 5.082 4.350 -0.000 0.000 0.290 79 T C -0.773 173.947 174.700 0.035 0.000 1.066 79 T CA -0.722 61.404 62.100 0.044 0.000 1.012 79 T CB 1.713 70.616 68.868 0.058 0.000 1.184 79 T HN 0.363 nan 8.240 nan 0.000 0.522 80 T N 1.248 115.820 114.554 0.031 0.000 2.937 80 T HA 0.555 4.905 4.350 -0.000 0.000 0.297 80 T C -0.911 173.743 174.700 -0.076 0.000 0.991 80 T CA -0.555 61.529 62.100 -0.025 0.000 0.990 80 T CB 1.319 70.180 68.868 -0.012 0.000 0.991 80 T HN 0.644 nan 8.240 nan 0.000 0.440 81 V N 5.338 125.165 119.914 -0.146 0.000 2.347 81 V HA 0.479 4.599 4.120 -0.000 0.000 0.280 81 V C -0.391 175.498 176.094 -0.341 0.000 1.021 81 V CA -0.745 61.456 62.300 -0.165 0.000 0.847 81 V CB 1.140 32.889 31.823 -0.123 0.000 0.990 81 V HN 0.717 nan 8.190 nan 0.000 0.444 82 L N 6.735 127.772 121.223 -0.309 0.000 2.298 82 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 82 L C -0.568 176.152 176.870 -0.249 0.000 1.013 82 L CA -0.246 54.372 54.840 -0.370 0.000 0.824 82 L CB 1.221 43.115 42.059 -0.274 0.000 1.221 82 L HN 0.407 nan 8.230 nan 0.000 0.418 83 L N 2.021 123.081 121.223 -0.272 0.000 2.331 83 L HA 0.573 4.912 4.340 -0.000 0.000 0.275 83 L C 1.140 177.925 176.870 -0.143 0.000 1.022 83 L CA -0.381 54.326 54.840 -0.222 0.000 0.812 83 L CB 1.884 43.744 42.059 -0.332 0.000 1.257 83 L HN 0.709 nan 8.230 nan 0.000 0.435 84 A N 0.636 123.393 122.820 -0.104 0.000 2.067 84 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 84 A C 0.398 177.942 177.584 -0.066 0.000 1.156 84 A CA 1.033 53.030 52.037 -0.067 0.000 0.683 84 A CB -0.168 18.803 19.000 -0.049 0.000 0.808 84 A HN 0.738 nan 8.150 nan 0.000 0.455 85 D N -1.545 118.801 120.400 -0.091 0.000 2.602 85 D HA 0.293 4.933 4.640 -0.000 0.000 0.245 85 D C 0.346 176.574 176.300 -0.121 0.000 1.325 85 D CA -0.625 53.328 54.000 -0.078 0.000 0.952 85 D CB 0.800 41.570 40.800 -0.049 0.000 1.317 85 D HN -0.052 nan 8.370 nan 0.000 0.577 86 I N 3.962 124.466 120.570 -0.111 0.000 2.399 86 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 86 I C 1.152 177.235 176.117 -0.056 0.000 1.146 86 I CA 1.472 62.687 61.300 -0.141 0.000 1.412 86 I CB -0.137 37.845 38.000 -0.029 0.000 1.076 86 I HN 0.416 nan 8.210 nan 0.000 0.432 87 N N 0.103 118.794 118.700 -0.014 0.000 2.521 87 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 87 N C 0.733 176.258 175.510 0.026 0.000 1.146 87 N CA 0.395 53.462 53.050 0.030 0.000 0.893 87 N CB -0.006 38.492 38.487 0.020 0.000 0.975 87 N HN 0.301 nan 8.380 nan 0.000 0.451 88 D N -0.420 119.966 120.400 -0.023 0.000 2.340 88 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 88 D C 1.069 177.386 176.300 0.028 0.000 1.039 88 D CA 0.027 54.017 54.000 -0.017 0.000 0.866 88 D CB 0.055 40.817 40.800 -0.063 0.000 0.913 88 D HN 0.118 nan 8.370 nan 0.000 0.523 89 F N 2.056 121.985 119.950 -0.034 0.000 2.065 89 F HA -0.226 4.301 4.527 0.000 0.000 0.298 89 F C 2.106 177.876 175.800 -0.049 0.000 1.112 89 F CA 1.151 59.119 58.000 -0.053 0.000 1.212 89 F CB -0.445 38.520 39.000 -0.059 0.000 0.975 89 F HN 0.035 nan 8.300 nan 0.000 0.476 90 N N -0.542 118.271 118.700 0.190 0.000 2.043 90 N HA -0.158 4.581 4.740 -0.000 0.000 0.193 90 N C 1.852 177.407 175.510 0.075 0.000 1.037 90 N CA 2.143 55.243 53.050 0.083 0.000 0.851 90 N CB -1.052 37.462 38.487 0.047 0.000 1.027 90 N HN 0.243 nan 8.380 nan 0.000 0.422 91 T N 1.736 116.333 114.554 0.071 0.000 2.665 91 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 91 T C 2.214 176.960 174.700 0.077 0.000 1.035 91 T CA 1.178 63.314 62.100 0.059 0.000 1.151 91 T CB -0.402 68.493 68.868 0.044 0.000 0.862 91 T HN -0.008 nan 8.240 nan 0.000 0.438 92 V N 2.344 122.311 119.914 0.089 0.000 2.343 92 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 92 V C 2.451 178.632 176.094 0.145 0.000 1.051 92 V CA 1.505 63.869 62.300 0.107 0.000 1.036 92 V CB -0.639 31.225 31.823 0.069 0.000 0.654 92 V HN 0.441 nan 8.190 nan 0.000 0.451 93 N N 0.008 118.779 118.700 0.118 0.000 2.149 93 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 93 N C 1.841 177.415 175.510 0.106 0.000 1.019 93 N CA 1.178 54.265 53.050 0.061 0.000 0.857 93 N CB -0.313 38.145 38.487 -0.047 0.000 0.997 93 N HN 0.462 nan 8.380 nan 0.000 0.426 94 E N 0.579 120.830 120.200 0.085 0.000 2.085 94 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 94 E C 2.030 178.696 176.600 0.110 0.000 0.994 94 E CA 0.721 57.168 56.400 0.079 0.000 0.801 94 E CB -0.225 29.508 29.700 0.055 0.000 0.743 94 E HN 0.345 nan 8.360 nan 0.000 0.453 95 I N -0.151 120.506 120.570 0.145 0.000 2.333 95 I HA -0.212 3.958 4.170 -0.000 0.000 0.246 95 I C 2.306 178.592 176.117 0.282 0.000 1.106 95 I CA 0.664 62.075 61.300 0.185 0.000 1.411 95 I CB -0.590 37.518 38.000 0.179 0.000 1.082 95 I HN 0.079 nan 8.210 nan 0.000 0.420 96 Y N 1.952 122.348 120.300 0.159 0.000 2.114 96 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 96 Y C 2.329 178.376 175.900 0.245 0.000 1.165 96 Y CA 1.858 60.093 58.100 0.226 0.000 1.148 96 Y CB -0.171 38.380 38.460 0.151 0.000 0.972 96 Y HN 0.030 nan 8.280 nan 0.000 0.504 97 K N -0.096 120.502 120.400 0.329 0.000 2.442 97 K HA -0.183 4.137 4.320 -0.000 0.000 0.198 97 K C 1.807 178.459 176.600 0.087 0.000 1.042 97 K CA 1.280 57.713 56.287 0.243 0.000 0.958 97 K CB -0.130 32.478 32.500 0.181 0.000 0.766 97 K HN 0.572 nan 8.250 nan 0.000 0.474 98 Q N -1.076 118.707 119.800 -0.029 0.000 2.378 98 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 98 Q C 0.826 176.463 176.000 -0.606 0.000 0.954 98 Q CA 0.996 56.636 55.803 -0.271 0.000 0.901 98 Q CB 0.245 28.788 28.738 -0.324 0.000 0.981 98 Q HN 0.410 nan 8.270 nan 0.000 0.483 99 Y N -1.887 118.169 120.300 -0.407 0.000 2.506 99 Y HA 0.129 4.679 4.550 -0.000 0.000 0.287 99 Y C 0.270 175.589 175.900 -0.969 0.000 1.147 99 Y CA -0.180 57.350 58.100 -0.949 0.000 1.241 99 Y CB 0.668 38.233 38.460 -1.490 0.000 1.279 99 Y HN -0.101 nan 8.280 nan 0.000 0.527 100 F N 1.617 121.397 119.950 -0.283 0.000 2.351 100 F HA 0.285 4.812 4.527 -0.000 0.000 0.362 100 F C 1.056 176.956 175.800 0.166 0.000 1.131 100 F CA -0.441 57.530 58.000 -0.049 0.000 1.187 100 F CB 0.729 39.686 39.000 -0.072 0.000 1.434 100 F HN -0.113 nan 8.300 nan 0.000 0.553 101 K N 0.882 121.380 120.400 0.164 0.000 2.167 101 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 101 K C 0.464 177.069 176.600 0.008 0.000 1.052 101 K CA 0.867 57.218 56.287 0.106 0.000 0.956 101 K CB 0.206 32.705 32.500 -0.002 0.000 0.735 101 K HN 0.648 nan 8.250 nan 0.000 0.451 102 S N -1.321 114.241 115.700 -0.230 0.000 2.683 102 S HA 0.176 4.646 4.470 -0.000 0.000 0.269 102 S C -1.067 173.166 174.600 -0.612 0.000 1.165 102 S CA -1.096 56.682 58.200 -0.704 0.000 0.840 102 S CB 0.581 63.582 63.200 -0.331 0.000 1.169 102 S HN 0.345 nan 8.310 nan 0.000 0.490 103 N N 0.058 118.430 118.700 -0.548 0.000 2.686 103 N HA -0.155 4.585 4.740 -0.000 0.000 0.261 103 N C -0.948 174.489 175.510 -0.121 0.000 1.001 103 N CA 0.448 53.352 53.050 -0.243 0.000 0.764 103 N CB -1.525 36.903 38.487 -0.099 0.000 0.898 103 N HN 0.471 nan 8.380 nan 0.000 0.544 104 F N 0.339 120.340 119.950 0.085 0.000 2.563 104 F HA 0.156 4.682 4.527 -0.000 0.000 0.363 104 F C -0.905 174.916 175.800 0.034 0.000 1.123 104 F CA -1.624 56.427 58.000 0.086 0.000 1.307 104 F CB -0.003 39.050 39.000 0.089 0.000 1.115 104 F HN 0.034 nan 8.300 nan 0.000 0.592 105 P HA 0.111 nan 4.420 nan 0.000 0.271 105 P C -0.702 176.639 177.300 0.068 0.000 1.233 105 P CA -0.435 62.705 63.100 0.067 0.000 0.789 105 P CB 0.396 32.061 31.700 -0.060 0.000 0.951 106 A N 1.856 124.703 122.820 0.046 0.000 2.448 106 A HA 0.405 4.725 4.320 -0.000 0.000 0.239 106 A C 0.345 177.937 177.584 0.013 0.000 1.080 106 A CA 0.353 52.411 52.037 0.034 0.000 0.779 106 A CB -0.177 18.844 19.000 0.034 0.000 1.026 106 A HN 0.625 nan 8.150 nan 0.000 0.499 107 R N -0.523 119.978 120.500 0.002 0.000 2.629 107 R HA 0.577 4.916 4.340 -0.000 0.000 0.266 107 R C -1.249 175.059 176.300 0.012 0.000 1.051 107 R CA -0.082 56.009 56.100 -0.015 0.000 0.895 107 R CB 1.780 32.029 30.300 -0.086 0.000 1.246 107 R HN 1.155 nan 8.270 nan 0.000 0.459 108 A N 1.841 124.683 122.820 0.036 0.000 2.355 108 A HA 0.929 5.248 4.320 -0.000 0.000 0.324 108 A C -1.386 176.236 177.584 0.063 0.000 1.117 108 A CA -0.290 51.805 52.037 0.097 0.000 0.785 108 A CB 1.889 20.994 19.000 0.174 0.000 1.254 108 A HN 0.831 nan 8.150 nan 0.000 0.453 109 A N 0.920 123.828 122.820 0.147 0.000 2.517 109 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 109 A C -1.145 176.553 177.584 0.191 0.000 1.050 109 A CA -0.451 51.620 52.037 0.057 0.000 0.694 109 A CB 0.818 19.975 19.000 0.262 0.000 1.277 109 A HN 2.042 nan 8.150 nan 0.000 0.400 110 Y N -1.291 118.989 120.300 -0.033 0.000 2.702 110 Y HA 0.679 5.228 4.550 -0.001 0.000 0.336 110 Y C -0.768 175.063 175.900 -0.115 0.000 1.203 110 Y CA -0.934 57.137 58.100 -0.048 0.000 1.072 110 Y CB 0.960 39.411 38.460 -0.016 0.000 1.327 110 Y HN 0.728 nan 8.280 nan 0.000 0.456 111 Q N 2.282 122.141 119.800 0.097 0.000 2.241 111 Q HA 0.680 5.020 4.340 -0.000 0.000 0.254 111 Q C -0.782 175.283 176.000 0.109 0.000 0.917 111 Q CA -0.918 54.889 55.803 0.006 0.000 0.919 111 Q CB 1.833 30.559 28.738 -0.021 0.000 1.237 111 Q HN 0.815 nan 8.270 nan 0.000 0.434 112 V N 0.228 120.176 119.914 0.057 0.000 3.267 112 V HA 0.755 4.875 4.120 -0.000 0.000 0.317 112 V C 0.499 176.609 176.094 0.027 0.000 1.131 112 V CA 0.196 62.544 62.300 0.080 0.000 1.031 112 V CB 0.930 32.795 31.823 0.070 0.000 1.159 112 V HN 0.924 nan 8.190 nan 0.000 0.454 113 A N 0.535 123.369 122.820 0.023 0.000 1.935 113 A HA 0.793 5.113 4.320 -0.000 0.000 0.214 113 A C 1.179 178.762 177.584 -0.002 0.000 1.178 113 A CA 1.029 53.070 52.037 0.007 0.000 0.640 113 A CB -0.399 18.604 19.000 0.006 0.000 0.825 113 A HN 2.199 nan 8.150 nan 0.000 0.447 114 A N -1.434 121.384 122.820 -0.003 0.000 2.594 114 A HA 0.600 4.919 4.320 -0.000 0.000 0.296 114 A C -1.626 175.949 177.584 -0.014 0.000 1.061 114 A CA -0.409 51.622 52.037 -0.010 0.000 0.689 114 A CB 0.742 19.737 19.000 -0.009 0.000 1.280 114 A HN 0.227 nan 8.150 nan 0.000 0.406 115 L N 1.133 122.344 121.223 -0.021 0.000 2.303 115 L HA 0.729 5.069 4.340 -0.000 0.000 0.266 115 L C -2.275 174.581 176.870 -0.024 0.000 1.011 115 L CA -2.056 52.767 54.840 -0.027 0.000 0.818 115 L CB 1.073 43.112 42.059 -0.033 0.000 1.326 115 L HN 0.479 nan 8.230 nan 0.000 0.435 116 P HA 0.162 nan 4.420 nan 0.000 0.266 116 P C -0.428 176.864 177.300 -0.014 0.000 1.195 116 P CA 0.060 63.145 63.100 -0.025 0.000 0.768 116 P CB 0.270 31.949 31.700 -0.036 0.000 0.838 117 K N 1.660 122.055 120.400 -0.008 0.000 3.274 117 K HA -0.212 4.108 4.320 -0.000 0.000 0.300 117 K C 0.967 177.564 176.600 -0.004 0.000 1.230 117 K CA 0.769 57.055 56.287 -0.002 0.000 0.884 117 K CB -2.255 30.247 32.500 0.003 0.000 1.242 117 K HN 0.956 nan 8.250 nan 0.000 0.467 118 G N -0.030 108.765 108.800 -0.008 0.000 2.160 118 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 118 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 118 G C 0.109 175.002 174.900 -0.011 0.000 1.008 118 G CA 0.343 45.437 45.100 -0.010 0.000 0.724 118 G HN 0.366 nan 8.290 nan 0.000 0.514 119 S N -0.462 115.230 115.700 -0.013 0.000 2.576 119 S HA 0.357 4.826 4.470 -0.000 0.000 0.272 119 S C 1.455 176.041 174.600 -0.023 0.000 1.352 119 S CA -0.239 57.952 58.200 -0.015 0.000 1.021 119 S CB 1.044 64.235 63.200 -0.015 0.000 0.887 119 S HN 0.382 nan 8.310 nan 0.000 0.542 120 R N 0.294 120.780 120.500 -0.024 0.000 2.280 120 R HA 0.428 4.768 4.340 -0.000 0.000 0.195 120 R C 0.343 176.612 176.300 -0.052 0.000 0.935 120 R CA 0.259 56.338 56.100 -0.035 0.000 1.033 120 R CB -0.523 29.761 30.300 -0.027 0.000 0.964 120 R HN 0.692 nan 8.270 nan 0.000 0.489 121 I N -0.437 120.106 120.570 -0.044 0.000 2.842 121 I HA 0.228 4.398 4.170 -0.000 0.000 0.297 121 I C -1.878 174.215 176.117 -0.040 0.000 1.380 121 I CA -0.669 60.598 61.300 -0.056 0.000 1.018 121 I CB 2.717 40.691 38.000 -0.043 0.000 1.311 121 I HN -0.090 nan 8.210 nan 0.000 0.439 122 E N 6.956 127.125 120.200 -0.052 0.000 2.308 122 E HA 0.619 4.969 4.350 -0.000 0.000 0.275 122 E C -1.917 174.669 176.600 -0.024 0.000 0.890 122 E CA -0.648 55.734 56.400 -0.031 0.000 0.754 122 E CB 2.236 31.910 29.700 -0.043 0.000 1.207 122 E HN 0.567 nan 8.360 nan 0.000 0.426 123 I N 3.868 124.451 120.570 0.021 0.000 2.499 123 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 123 I C -0.299 175.862 176.117 0.074 0.000 1.048 123 I CA -0.640 60.694 61.300 0.057 0.000 1.062 123 I CB 1.875 39.954 38.000 0.132 0.000 1.238 123 I HN 0.541 nan 8.210 nan 0.000 0.426 124 E N 6.066 126.306 120.200 0.067 0.000 2.264 124 E HA 0.936 5.286 4.350 -0.000 0.000 0.260 124 E C -1.134 175.531 176.600 0.108 0.000 0.961 124 E CA -1.028 55.423 56.400 0.085 0.000 0.834 124 E CB 2.632 32.374 29.700 0.071 0.000 1.230 124 E HN 0.606 nan 8.360 nan 0.000 0.412 125 A N 0.599 123.488 122.820 0.115 0.000 2.612 125 A HA 0.550 4.870 4.320 -0.000 0.000 0.293 125 A C -1.540 176.092 177.584 0.080 0.000 1.075 125 A CA -0.773 51.330 52.037 0.111 0.000 0.680 125 A CB 1.749 20.841 19.000 0.153 0.000 1.279 125 A HN 0.365 nan 8.150 nan 0.000 0.411 126 V N 0.397 120.335 119.914 0.040 0.000 2.540 126 V HA 0.821 4.941 4.120 -0.000 0.000 0.302 126 V C 0.326 176.391 176.094 -0.048 0.000 1.035 126 V CA 0.072 62.333 62.300 -0.065 0.000 0.873 126 V CB 1.241 33.012 31.823 -0.086 0.000 0.992 126 V HN 1.691 nan 8.190 nan 0.000 0.428 127 A N 5.327 128.091 122.820 -0.094 0.000 2.469 127 A HA 0.963 5.283 4.320 -0.000 0.000 0.299 127 A C -1.292 176.240 177.584 -0.086 0.000 1.098 127 A CA -0.624 51.385 52.037 -0.047 0.000 0.737 127 A CB 1.690 20.679 19.000 -0.019 0.000 1.312 127 A HN 0.587 nan 8.150 nan 0.000 0.414 128 I N 1.144 121.686 120.570 -0.047 0.000 2.418 128 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 128 I C 0.165 176.263 176.117 -0.031 0.000 1.008 128 I CA -0.277 60.995 61.300 -0.048 0.000 1.104 128 I CB 1.257 39.239 38.000 -0.031 0.000 1.264 128 I HN 0.819 nan 8.210 nan 0.000 0.438 129 Q N 2.910 122.690 119.800 -0.033 0.000 2.286 129 Q HA 0.222 4.562 4.340 -0.000 0.000 0.290 129 Q C 0.711 176.702 176.000 -0.015 0.000 1.049 129 Q CA 0.170 55.959 55.803 -0.024 0.000 0.923 129 Q CB 1.090 29.815 28.738 -0.022 0.000 1.183 129 Q HN 0.866 nan 8.270 nan 0.000 0.383 130 G N 3.761 112.554 108.800 -0.012 0.000 2.653 130 G HA2 0.283 4.243 3.960 -0.000 0.000 0.265 130 G HA3 0.283 4.243 3.960 -0.000 0.000 0.265 130 G C -2.203 172.693 174.900 -0.007 0.000 1.237 130 G CA -0.818 44.278 45.100 -0.007 0.000 0.946 130 G HN 0.520 nan 8.290 nan 0.000 0.522 131 P HA 0.407 nan 4.420 nan 0.000 0.278 131 P C -0.768 176.531 177.300 -0.001 0.000 1.238 131 P CA -0.284 62.814 63.100 -0.003 0.000 0.794 131 P CB 1.404 33.102 31.700 -0.002 0.000 0.955 132 L N 0.950 122.174 121.223 0.001 0.000 2.342 132 L HA 0.728 5.067 4.340 -0.000 0.000 0.271 132 L C 0.556 177.428 176.870 0.003 0.000 1.008 132 L CA -0.459 54.383 54.840 0.003 0.000 0.818 132 L CB 2.207 44.270 42.059 0.006 0.000 1.296 132 L HN 0.424 nan 8.230 nan 0.000 0.427 133 T N -1.690 112.866 114.554 0.003 0.000 2.868 133 T HA 0.297 4.646 4.350 -0.000 0.000 0.306 133 T C 0.561 175.263 174.700 0.003 0.000 1.224 133 T CA 0.109 62.210 62.100 0.002 0.000 1.012 133 T CB 1.704 70.572 68.868 0.001 0.000 1.221 133 T HN 0.776 nan 8.240 nan 0.000 0.499 134 T N 0.209 114.764 114.554 0.002 0.000 3.065 134 T HA 0.519 4.869 4.350 -0.000 0.000 0.252 134 T C 0.872 175.573 174.700 0.002 0.000 1.099 134 T CA 0.315 62.416 62.100 0.002 0.000 1.063 134 T CB -0.028 68.841 68.868 0.000 0.000 0.948 134 T HN 0.770 nan 8.240 nan 0.000 0.506 135 A N 1.267 124.088 122.820 0.002 0.000 2.279 135 A HA 0.755 5.075 4.320 -0.000 0.000 0.303 135 A C 0.299 177.885 177.584 0.002 0.000 1.108 135 A CA -0.716 51.322 52.037 0.002 0.000 0.830 135 A CB 0.966 19.966 19.000 0.001 0.000 1.106 135 A HN 0.400 nan 8.150 nan 0.000 0.493 136 S N 0.000 115.701 115.700 0.002 0.000 2.498 136 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 136 S CA 0.000 58.202 58.200 0.003 0.000 1.107 136 S CB 0.000 63.202 63.200 0.003 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517