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 1axi_1_B DATA FIRST_RESID 32 DATA SEQUENCE EPKFTKcRSP ERETFScHWT DXXXXXXXXE GPIQLFYTRR NXXXXXXEWK DATA SEQUENCE EcPDYVSAGE NScYFNSSFT SIAIPYcIKL TSNGGTVDEK cFSVDEIVQP DATA SEQUENCE DPPIALNWTL LNVSLTGIHA DIQVRWEAPR NADIQKGWMV LEYELQYKEV DATA SEQUENCE NETKWKMMDP ILTTSVPVYS LKVDKEYEVR VRSKQRNSGN YGEFSEVLYV DATA SEQUENCE TLPQM 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.599 176.600 -0.002 0.000 1.382 32 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 32 E CB 0.000 29.703 29.700 0.004 0.000 0.812 33 P HA 0.355 nan 4.420 nan 0.000 0.265 33 P C -0.542 176.735 177.300 -0.038 0.000 1.187 33 P CA 0.385 63.493 63.100 0.013 0.000 0.766 33 P CB 0.678 32.384 31.700 0.011 0.000 0.820 34 K N 1.784 122.190 120.400 0.010 0.000 2.477 34 K HA 0.431 4.751 4.320 0.000 0.000 0.255 34 K C -0.388 176.260 176.600 0.081 0.000 0.952 34 K CA -0.825 55.457 56.287 -0.008 0.000 0.826 34 K CB 1.142 33.681 32.500 0.065 0.000 1.331 34 K HN 0.199 nan 8.250 nan 0.000 0.437 35 F N 1.169 121.231 119.950 0.186 0.000 2.529 35 F HA -0.032 4.495 4.527 0.000 0.000 0.365 35 F C 2.065 177.985 175.800 0.199 0.000 1.102 35 F CA 0.439 58.589 58.000 0.248 0.000 1.271 35 F CB 0.513 39.639 39.000 0.210 0.000 1.120 35 F HN 0.652 nan 8.300 nan 0.000 0.579 36 T N -0.387 114.421 114.554 0.424 0.000 3.031 36 T HA 0.216 4.566 4.350 0.000 0.000 0.236 36 T C 0.127 174.954 174.700 0.211 0.000 1.005 36 T CA 0.267 62.518 62.100 0.252 0.000 1.230 36 T CB 0.075 69.057 68.868 0.190 0.000 0.913 36 T HN 0.588 nan 8.240 nan 0.000 0.419 37 K N -0.817 119.719 120.400 0.227 0.000 2.579 37 K HA 0.643 4.963 4.320 0.000 0.000 0.284 37 K C -1.960 174.706 176.600 0.111 0.000 0.990 37 K CA -1.126 55.232 56.287 0.118 0.000 0.880 37 K CB 1.434 33.964 32.500 0.051 0.000 1.488 37 K HN 0.262 nan 8.250 nan 0.000 0.425 38 c N 0.694 119.247 118.600 -0.079 0.000 2.456 38 c HA 0.745 5.315 4.570 0.000 0.000 0.325 38 c C -0.674 173.315 174.090 -0.169 0.000 1.217 38 c CA -0.571 55.656 56.329 -0.170 0.000 1.687 38 c CB 1.015 43.156 42.510 -0.614 0.000 2.270 38 c HN 0.923 nan 8.230 nan 0.000 0.499 39 R N 1.275 121.753 120.500 -0.038 0.000 2.626 39 R HA 0.560 4.900 4.340 0.000 0.000 0.274 39 R C -1.279 175.051 176.300 0.051 0.000 1.031 39 R CA 0.024 56.105 56.100 -0.032 0.000 0.898 39 R CB 1.716 32.027 30.300 0.019 0.000 1.222 39 R HN 0.736 nan 8.270 nan 0.000 0.455 40 S N 4.225 119.935 115.700 0.016 0.000 2.438 40 S HA 0.417 4.887 4.470 0.000 0.000 0.316 40 S C -1.934 172.706 174.600 0.066 0.000 1.084 40 S CA -1.952 56.302 58.200 0.089 0.000 1.107 40 S CB 1.505 64.735 63.200 0.050 0.000 0.981 40 S HN 0.569 nan 8.310 nan 0.000 0.466 41 P HA 0.042 nan 4.420 nan 0.000 0.224 41 P C 0.528 177.871 177.300 0.072 0.000 1.157 41 P CA 0.848 63.990 63.100 0.070 0.000 0.799 41 P CB 0.157 31.909 31.700 0.086 0.000 0.809 42 E N -1.478 118.786 120.200 0.106 0.000 2.846 42 E HA 0.127 4.477 4.350 0.000 0.000 0.211 42 E C 0.415 177.126 176.600 0.185 0.000 0.975 42 E CA -0.555 55.922 56.400 0.128 0.000 1.211 42 E CB -0.693 29.090 29.700 0.139 0.000 1.052 42 E HN -0.039 nan 8.360 nan 0.000 0.487 43 R N 0.458 121.049 120.500 0.152 0.000 3.875 43 R HA -0.227 4.113 4.340 0.000 0.000 0.321 43 R C -0.202 176.317 176.300 0.364 0.000 1.196 43 R CA 1.751 57.974 56.100 0.205 0.000 0.868 43 R CB -1.193 29.159 30.300 0.088 0.000 1.333 43 R HN 0.383 nan 8.270 nan 0.000 0.522 44 E N -1.639 118.720 120.200 0.265 0.000 2.489 44 E HA 0.058 4.408 4.350 0.000 0.000 0.208 44 E C 0.218 176.921 176.600 0.172 0.000 0.814 44 E CA 0.747 57.277 56.400 0.216 0.000 1.348 44 E CB 1.008 30.788 29.700 0.134 0.000 1.334 44 E HN 0.523 nan 8.360 nan 0.000 0.672 45 T N -0.953 113.708 114.554 0.178 0.000 2.888 45 T HA 0.703 5.053 4.350 0.000 0.000 0.288 45 T C -0.745 174.085 174.700 0.218 0.000 1.063 45 T CA -0.925 61.252 62.100 0.128 0.000 1.010 45 T CB 1.725 70.679 68.868 0.143 0.000 1.214 45 T HN 0.103 nan 8.240 nan 0.000 0.533 46 F N -1.380 118.557 119.950 -0.022 0.000 2.713 46 F HA 0.821 5.348 4.527 0.000 0.000 0.311 46 F C -1.031 174.822 175.800 0.089 0.000 1.141 46 F CA -0.843 57.155 58.000 -0.003 0.000 0.939 46 F CB 1.267 40.187 39.000 -0.133 0.000 1.325 46 F HN 0.990 nan 8.300 nan 0.000 0.453 47 S N 0.721 116.589 115.700 0.280 0.000 2.588 47 S HA 0.866 5.336 4.470 0.000 0.000 0.275 47 S C -1.662 173.073 174.600 0.225 0.000 1.130 47 S CA -0.665 57.654 58.200 0.198 0.000 0.855 47 S CB 1.472 64.806 63.200 0.224 0.000 1.116 47 S HN 1.077 nan 8.310 nan 0.000 0.472 48 c N 2.269 120.946 118.600 0.128 0.000 2.634 48 c HA 0.795 5.365 4.570 0.000 0.000 0.313 48 c C -0.740 173.386 174.090 0.060 0.000 1.198 48 c CA -0.416 56.038 56.329 0.208 0.000 1.605 48 c CB 1.182 43.904 42.510 0.353 0.000 2.196 48 c HN 0.983 nan 8.230 nan 0.000 0.486 49 H N 0.046 119.346 119.070 0.383 0.000 2.895 49 H HA 0.513 5.069 4.556 0.000 0.000 0.373 49 H C -1.243 174.383 175.328 0.497 0.000 1.174 49 H CA -0.194 55.986 56.048 0.221 0.000 1.144 49 H CB 2.046 31.843 29.762 0.059 0.000 1.793 49 H HN 0.911 nan 8.280 nan 0.000 0.551 50 W N 0.024 121.493 121.300 0.282 0.000 3.062 50 W HA 0.510 5.170 4.660 0.000 0.000 0.336 50 W C -0.579 176.004 176.519 0.106 0.000 1.224 50 W CA -1.212 56.233 57.345 0.167 0.000 1.159 50 W CB 0.185 29.652 29.460 0.012 0.000 1.454 50 W HN 0.526 nan 8.180 nan 0.000 0.569 51 T N -1.577 113.158 114.554 0.302 0.000 2.910 51 T HA 0.520 4.870 4.350 0.000 0.000 0.293 51 T C -0.069 174.737 174.700 0.175 0.000 1.015 51 T CA 0.149 62.348 62.100 0.165 0.000 1.094 51 T CB 0.721 69.666 68.868 0.128 0.000 0.968 51 T HN 0.780 nan 8.240 nan 0.000 0.521 62 G N -0.254 108.544 108.800 -0.003 0.000 2.796 62 G HA2 0.178 4.138 3.960 0.000 0.000 0.571 62 G HA3 0.178 4.138 3.960 0.000 0.000 0.571 62 G C -2.166 172.732 174.900 -0.003 0.000 1.370 62 G CA -0.027 45.071 45.100 -0.004 0.000 0.856 62 G HN 1.206 nan 8.290 nan 0.000 0.538 63 P HA 0.346 nan 4.420 nan 0.000 0.266 63 P C 0.071 177.364 177.300 -0.012 0.000 1.195 63 P CA -0.128 62.964 63.100 -0.015 0.000 0.768 63 P CB 0.389 32.061 31.700 -0.047 0.000 0.838 64 I N 2.836 123.414 120.570 0.013 0.000 2.371 64 I HA 0.205 4.375 4.170 0.000 0.000 0.290 64 I C 1.020 177.113 176.117 -0.040 0.000 1.028 64 I CA -0.131 61.156 61.300 -0.022 0.000 1.345 64 I CB 0.082 38.090 38.000 0.012 0.000 1.407 64 I HN 0.385 nan 8.210 nan 0.000 0.501 65 Q N 4.809 124.574 119.800 -0.057 0.000 2.248 65 Q HA 0.666 5.006 4.340 0.000 0.000 0.263 65 Q C -0.947 175.011 176.000 -0.070 0.000 1.007 65 Q CA -0.873 54.941 55.803 0.018 0.000 0.877 65 Q CB 3.201 31.996 28.738 0.095 0.000 1.315 65 Q HN 0.509 nan 8.270 nan 0.000 0.454 66 L N 1.547 122.770 121.223 0.001 0.000 2.341 66 L HA 0.590 4.930 4.340 0.000 0.000 0.278 66 L C -1.738 175.094 176.870 -0.062 0.000 1.005 66 L CA -0.479 54.359 54.840 -0.003 0.000 0.818 66 L CB 0.751 42.829 42.059 0.031 0.000 1.259 66 L HN 0.513 nan 8.230 nan 0.000 0.418 67 F N 4.187 124.304 119.950 0.278 0.000 2.532 67 F HA 0.563 5.090 4.527 0.000 0.000 0.321 67 F C -0.512 175.691 175.800 0.671 0.000 1.089 67 F CA -0.443 57.794 58.000 0.396 0.000 0.926 67 F CB 1.762 40.925 39.000 0.270 0.000 1.168 67 F HN 0.408 nan 8.300 nan 0.000 0.459 68 Y N -0.753 119.955 120.300 0.679 0.000 2.576 68 Y HA 0.814 5.364 4.550 0.000 0.000 0.346 68 Y C -0.973 174.977 175.900 0.082 0.000 1.018 68 Y CA -1.483 56.890 58.100 0.455 0.000 1.050 68 Y CB 1.718 40.413 38.460 0.391 0.000 1.280 68 Y HN 0.541 nan 8.280 nan 0.000 0.474 69 T N 3.052 117.364 114.554 -0.403 0.000 2.916 69 T HA 0.682 5.032 4.350 0.000 0.000 0.298 69 T C -1.498 172.966 174.700 -0.393 0.000 1.031 69 T CA -0.886 60.783 62.100 -0.717 0.000 0.993 69 T CB 0.770 68.747 68.868 -1.484 0.000 1.045 69 T HN 1.057 nan 8.240 nan 0.000 0.454 70 R N 3.052 123.349 120.500 -0.338 0.000 2.698 70 R HA 0.554 4.894 4.340 0.000 0.000 0.275 70 R C -0.856 175.252 176.300 -0.320 0.000 1.001 70 R CA -1.174 54.666 56.100 -0.433 0.000 0.896 70 R CB 1.276 31.191 30.300 -0.642 0.000 1.218 70 R HN 0.406 nan 8.270 nan 0.000 0.462 71 R N 2.279 122.593 120.500 -0.309 0.000 2.402 71 R HA 0.140 4.480 4.340 0.000 0.000 0.331 71 R C -0.866 175.341 176.300 -0.156 0.000 1.040 71 R CA 0.685 56.662 56.100 -0.205 0.000 0.980 71 R CB -0.274 29.922 30.300 -0.175 0.000 0.967 71 R HN 0.776 nan 8.270 nan 0.000 0.440 80 W N 2.985 124.236 121.300 -0.080 0.000 2.304 80 W HA 0.339 4.999 4.660 0.000 0.000 0.313 80 W C 0.291 176.802 176.519 -0.013 0.000 1.323 80 W CA 0.152 57.459 57.345 -0.063 0.000 1.223 80 W CB 0.460 29.888 29.460 -0.054 0.000 1.237 80 W HN -0.028 nan 8.180 nan 0.000 0.535 81 K N 2.206 122.672 120.400 0.110 0.000 2.426 81 K HA 0.274 4.594 4.320 0.000 0.000 0.251 81 K C -0.757 175.949 176.600 0.177 0.000 0.941 81 K CA -1.259 55.070 56.287 0.070 0.000 0.808 81 K CB 2.659 35.048 32.500 -0.184 0.000 1.265 81 K HN 0.429 nan 8.250 nan 0.000 0.432 82 E N 0.969 121.202 120.200 0.056 0.000 2.373 82 E HA 0.025 4.375 4.350 0.000 0.000 0.263 82 E C -0.425 176.113 176.600 -0.103 0.000 1.073 82 E CA -0.489 55.692 56.400 -0.365 0.000 0.894 82 E CB 0.882 30.334 29.700 -0.413 0.000 1.008 82 E HN 0.587 nan 8.360 nan 0.000 0.420 83 c N 6.622 125.069 118.600 -0.256 0.000 2.378 83 c HA -0.002 4.568 4.570 0.000 0.000 0.395 83 c C -0.945 172.798 174.090 -0.579 0.000 1.476 83 c CA -0.876 55.143 56.329 -0.517 0.000 1.541 83 c CB -0.079 41.856 42.510 -0.958 0.000 2.524 83 c HN 0.691 nan 8.230 nan 0.000 0.595 84 P HA 0.081 nan 4.420 nan 0.000 0.231 84 P C -0.211 176.820 177.300 -0.448 0.000 1.168 84 P CA 1.295 64.059 63.100 -0.560 0.000 0.779 84 P CB 0.111 31.259 31.700 -0.920 0.000 0.844 85 D N -1.220 118.836 120.400 -0.573 0.000 2.354 85 D HA 0.077 4.717 4.640 0.000 0.000 0.230 85 D C -0.521 175.615 176.300 -0.275 0.000 1.361 85 D CA -0.606 53.219 54.000 -0.292 0.000 0.992 85 D CB -0.003 40.708 40.800 -0.149 0.000 1.409 85 D HN -0.227 nan 8.370 nan 0.000 0.573 86 Y N 1.767 122.020 120.300 -0.079 0.000 2.490 86 Y HA 0.091 4.642 4.550 0.000 0.000 0.281 86 Y C 1.942 177.805 175.900 -0.062 0.000 1.174 86 Y CA 0.273 58.347 58.100 -0.044 0.000 1.295 86 Y CB 0.554 39.014 38.460 0.002 0.000 1.062 86 Y HN 0.323 nan 8.280 nan 0.000 0.522 87 V N -2.752 117.204 119.914 0.069 0.000 2.690 87 V HA -0.089 4.031 4.120 0.000 0.000 0.240 87 V C 2.035 178.102 176.094 -0.045 0.000 1.078 87 V CA 1.243 63.550 62.300 0.012 0.000 1.102 87 V CB -0.571 31.254 31.823 0.004 0.000 0.800 87 V HN 0.134 nan 8.190 nan 0.000 0.479 88 S N 1.619 117.271 115.700 -0.080 0.000 2.387 88 S HA -0.171 4.299 4.470 0.000 0.000 0.230 88 S C 1.843 176.328 174.600 -0.191 0.000 1.035 88 S CA 1.731 59.818 58.200 -0.188 0.000 1.014 88 S CB -0.421 62.537 63.200 -0.404 0.000 0.836 88 S HN 0.662 nan 8.310 nan 0.000 0.466 89 A N 0.608 123.355 122.820 -0.122 0.000 2.337 89 A HA 0.581 4.901 4.320 0.000 0.000 0.227 89 A C 1.079 178.673 177.584 0.016 0.000 1.259 89 A CA 0.474 52.482 52.037 -0.048 0.000 0.870 89 A CB -0.819 18.165 19.000 -0.028 0.000 0.927 89 A HN 0.823 nan 8.150 nan 0.000 0.497 90 G N -1.846 106.934 108.800 -0.034 0.000 2.582 90 G HA2 0.387 4.347 3.960 0.000 0.000 0.222 90 G HA3 0.387 4.347 3.960 0.000 0.000 0.222 90 G C -0.140 174.718 174.900 -0.069 0.000 1.311 90 G CA 0.025 45.109 45.100 -0.027 0.000 0.915 90 G HN 1.354 nan 8.290 nan 0.000 0.528 91 E N -0.442 119.714 120.200 -0.074 0.000 2.392 91 E HA 0.503 4.853 4.350 0.000 0.000 0.264 91 E C 0.990 177.429 176.600 -0.268 0.000 1.024 91 E CA 0.497 56.823 56.400 -0.124 0.000 0.903 91 E CB -0.375 29.275 29.700 -0.084 0.000 0.963 91 E HN 1.833 nan 8.360 nan 0.000 0.432 92 N N -0.200 118.247 118.700 -0.422 0.000 2.705 92 N HA -0.191 4.549 4.740 0.000 0.000 0.255 92 N C -0.512 174.043 175.510 -1.592 0.000 1.008 92 N CA 0.719 53.110 53.050 -1.098 0.000 0.742 92 N CB -1.107 36.835 38.487 -0.908 0.000 0.906 92 N HN 0.939 nan 8.380 nan 0.000 0.541 93 S N -1.375 113.635 115.700 -1.150 0.000 2.607 93 S HA 0.729 5.199 4.470 0.000 0.000 0.273 93 S C -0.889 173.564 174.600 -0.245 0.000 1.148 93 S CA -0.834 56.881 58.200 -0.808 0.000 0.833 93 S CB 2.651 65.478 63.200 -0.622 0.000 1.130 93 S HN 0.335 nan 8.310 nan 0.000 0.470 94 c N 2.242 120.798 118.600 -0.075 0.000 2.482 94 c HA 0.798 5.368 4.570 0.000 0.000 0.317 94 c C -1.561 172.401 174.090 -0.213 0.000 1.197 94 c CA -0.466 55.779 56.329 -0.140 0.000 1.432 94 c CB 0.434 42.912 42.510 -0.054 0.000 2.062 94 c HN 0.927 nan 8.230 nan 0.000 0.471 95 Y N 4.739 124.743 120.300 -0.494 0.000 2.335 95 Y HA 0.717 5.267 4.550 0.000 0.000 0.338 95 Y C -1.363 174.127 175.900 -0.683 0.000 0.977 95 Y CA -1.091 56.757 58.100 -0.421 0.000 1.114 95 Y CB 0.794 39.105 38.460 -0.249 0.000 1.182 95 Y HN 0.644 nan 8.280 nan 0.000 0.463 96 F N 6.647 125.840 119.950 -1.261 0.000 2.382 96 F HA 0.296 4.823 4.527 0.000 0.000 0.361 96 F C 0.147 175.302 175.800 -1.074 0.000 1.109 96 F CA -1.009 56.280 58.000 -1.184 0.000 1.031 96 F CB 0.566 38.641 39.000 -1.542 0.000 1.234 96 F HN 0.633 nan 8.300 nan 0.000 0.445 97 N N 0.154 118.531 118.700 -0.538 0.000 2.285 97 N HA 0.001 4.741 4.740 0.000 0.000 0.262 97 N C 1.250 176.748 175.510 -0.019 0.000 1.299 97 N CA 0.270 53.160 53.050 -0.267 0.000 0.930 97 N CB 0.079 38.574 38.487 0.013 0.000 1.157 97 N HN 0.423 nan 8.380 nan 0.000 0.532 98 S N -1.688 114.017 115.700 0.008 0.000 2.419 98 S HA -0.188 4.282 4.470 0.000 0.000 0.233 98 S C 1.676 176.260 174.600 -0.027 0.000 1.016 98 S CA 1.034 59.244 58.200 0.017 0.000 0.974 98 S CB -1.189 62.014 63.200 0.005 0.000 0.786 98 S HN 0.745 nan 8.310 nan 0.000 0.492 99 S N 0.309 115.933 115.700 -0.126 0.000 2.507 99 S HA 0.108 4.578 4.470 0.000 0.000 0.235 99 S C 0.971 175.371 174.600 -0.333 0.000 0.988 99 S CA 0.236 58.267 58.200 -0.281 0.000 0.944 99 S CB -0.791 62.131 63.200 -0.465 0.000 0.762 99 S HN 0.561 nan 8.310 nan 0.000 0.526 100 F N 1.589 121.569 119.950 0.049 0.000 2.678 100 F HA 0.373 4.900 4.527 0.000 0.000 0.305 100 F C 0.522 176.461 175.800 0.231 0.000 1.090 100 F CA -0.344 57.738 58.000 0.136 0.000 1.272 100 F CB 0.383 39.465 39.000 0.137 0.000 1.060 100 F HN 0.047 nan 8.300 nan 0.000 0.576 101 T N 0.115 114.857 114.554 0.314 0.000 2.786 101 T HA 0.477 4.827 4.350 0.000 0.000 0.283 101 T C -0.441 174.432 174.700 0.289 0.000 0.992 101 T CA -0.561 61.745 62.100 0.343 0.000 0.954 101 T CB 1.501 70.535 68.868 0.277 0.000 0.934 101 T HN 0.010 nan 8.240 nan 0.000 0.440 102 S N 3.498 119.418 115.700 0.367 0.000 2.547 102 S HA 0.681 5.151 4.470 0.000 0.000 0.281 102 S C -0.114 174.645 174.600 0.264 0.000 1.118 102 S CA -1.040 57.322 58.200 0.269 0.000 0.947 102 S CB 0.490 63.804 63.200 0.191 0.000 1.053 102 S HN 0.722 nan 8.310 nan 0.000 0.482 103 I N 2.439 123.146 120.570 0.228 0.000 2.945 103 I HA 0.672 4.842 4.170 0.000 0.000 0.292 103 I C 1.294 177.467 176.117 0.094 0.000 1.093 103 I CA 0.158 61.549 61.300 0.152 0.000 1.336 103 I CB 0.536 38.605 38.000 0.114 0.000 1.435 103 I HN 1.192 nan 8.210 nan 0.000 0.593 104 A N 2.985 125.830 122.820 0.042 0.000 4.320 104 A HA -0.302 4.018 4.320 0.000 0.000 0.253 104 A C 0.573 178.151 177.584 -0.009 0.000 0.699 104 A CA 1.469 53.511 52.037 0.009 0.000 1.188 104 A CB -2.234 16.770 19.000 0.007 0.000 1.126 104 A HN 0.874 nan 8.150 nan 0.000 0.699 105 I N 2.471 123.033 120.570 -0.013 0.000 2.472 105 I HA 0.493 4.663 4.170 0.000 0.000 0.290 105 I C -2.079 173.947 176.117 -0.151 0.000 1.016 105 I CA -2.188 59.050 61.300 -0.102 0.000 1.348 105 I CB 1.266 39.174 38.000 -0.154 0.000 1.417 105 I HN 0.202 nan 8.210 nan 0.000 0.521 106 P HA 0.175 nan 4.420 nan 0.000 0.280 106 P C -1.768 175.275 177.300 -0.428 0.000 1.244 106 P CA 0.161 63.120 63.100 -0.236 0.000 0.784 106 P CB 0.368 31.949 31.700 -0.199 0.000 0.913 107 Y N 0.839 120.807 120.300 -0.552 0.000 2.409 107 Y HA 0.432 4.982 4.550 0.000 0.000 0.339 107 Y C 0.388 175.893 175.900 -0.658 0.000 1.033 107 Y CA -0.208 57.505 58.100 -0.646 0.000 1.094 107 Y CB 1.511 39.395 38.460 -0.961 0.000 1.210 107 Y HN 0.358 nan 8.280 nan 0.000 0.456 108 c N 4.731 123.188 118.600 -0.238 0.000 2.547 108 c HA 0.758 5.328 4.570 0.000 0.000 0.313 108 c C -0.404 173.802 174.090 0.194 0.000 1.191 108 c CA -1.118 55.166 56.329 -0.075 0.000 1.474 108 c CB 0.120 42.643 42.510 0.022 0.000 2.081 108 c HN 0.736 nan 8.230 nan 0.000 0.476 109 I N 0.008 120.777 120.570 0.331 0.000 2.646 109 I HA 0.760 4.930 4.170 0.000 0.000 0.299 109 I C -0.915 175.541 176.117 0.566 0.000 1.036 109 I CA -0.612 60.998 61.300 0.517 0.000 1.074 109 I CB 1.733 39.953 38.000 0.367 0.000 1.258 109 I HN 0.498 nan 8.210 nan 0.000 0.430 110 K N 5.431 126.185 120.400 0.590 0.000 2.482 110 K HA 0.567 4.887 4.320 0.000 0.000 0.251 110 K C -1.499 175.254 176.600 0.254 0.000 0.936 110 K CA -0.666 55.831 56.287 0.349 0.000 0.791 110 K CB 2.808 35.276 32.500 -0.053 0.000 1.213 110 K HN 0.586 nan 8.250 nan 0.000 0.428 111 L N 3.011 124.235 121.223 0.002 0.000 2.289 111 L HA 0.434 4.774 4.340 0.000 0.000 0.285 111 L C -0.027 176.730 176.870 -0.188 0.000 1.049 111 L CA -0.224 54.416 54.840 -0.332 0.000 0.804 111 L CB 1.550 43.133 42.059 -0.793 0.000 1.195 111 L HN 0.783 nan 8.230 nan 0.000 0.428 112 T N -0.310 114.171 114.554 -0.122 0.000 2.893 112 T HA 0.602 4.952 4.350 0.000 0.000 0.293 112 T C -0.228 174.438 174.700 -0.056 0.000 1.027 112 T CA -0.670 61.393 62.100 -0.062 0.000 0.988 112 T CB 2.001 70.880 68.868 0.018 0.000 1.043 112 T HN 0.591 nan 8.240 nan 0.000 0.461 113 S N 1.727 117.393 115.700 -0.057 0.000 2.776 113 S HA 0.413 4.883 4.470 0.000 0.000 0.306 113 S C 1.047 175.632 174.600 -0.024 0.000 1.114 113 S CA -0.399 57.777 58.200 -0.040 0.000 0.973 113 S CB 0.889 64.061 63.200 -0.046 0.000 1.250 113 S HN 0.866 nan 8.310 nan 0.000 0.549 114 N N -0.253 118.435 118.700 -0.019 0.000 2.515 114 N HA 0.112 4.852 4.740 0.000 0.000 0.185 114 N C 1.063 176.559 175.510 -0.024 0.000 1.109 114 N CA 1.040 54.081 53.050 -0.015 0.000 0.903 114 N CB -0.655 37.827 38.487 -0.009 0.000 0.969 114 N HN 0.753 nan 8.380 nan 0.000 0.450 115 G N -1.991 106.791 108.800 -0.030 0.000 3.062 115 G HA2 0.551 4.511 3.960 0.000 0.000 0.228 115 G HA3 0.551 4.511 3.960 0.000 0.000 0.228 115 G C 0.428 175.300 174.900 -0.048 0.000 1.094 115 G CA 0.133 45.213 45.100 -0.035 0.000 0.782 115 G HN 0.729 nan 8.290 nan 0.000 0.541 116 G N -0.759 108.006 108.800 -0.059 0.000 2.302 116 G HA2 0.233 4.193 3.960 0.000 0.000 0.264 116 G HA3 0.233 4.193 3.960 0.000 0.000 0.264 116 G C -0.965 173.878 174.900 -0.093 0.000 1.335 116 G CA -0.327 44.724 45.100 -0.081 0.000 0.982 116 G HN 0.277 nan 8.290 nan 0.000 0.473 117 T N 1.246 115.735 114.554 -0.108 0.000 2.737 117 T HA 0.419 4.769 4.350 0.000 0.000 0.296 117 T C 1.654 176.301 174.700 -0.088 0.000 0.922 117 T CA 0.516 62.548 62.100 -0.113 0.000 1.079 117 T CB 1.203 69.993 68.868 -0.131 0.000 0.892 117 T HN 1.587 nan 8.240 nan 0.000 0.514 118 V N -0.342 119.510 119.914 -0.103 0.000 3.565 118 V HA 0.387 4.507 4.120 0.000 0.000 0.260 118 V C 0.334 176.376 176.094 -0.085 0.000 1.231 118 V CA 0.171 62.415 62.300 -0.092 0.000 1.100 118 V CB 0.068 31.827 31.823 -0.107 0.000 0.807 118 V HN 0.652 nan 8.190 nan 0.000 0.454 119 D N -0.636 119.709 120.400 -0.092 0.000 2.654 119 D HA 0.467 5.107 4.640 0.000 0.000 0.231 119 D C -1.458 174.958 176.300 0.194 0.000 1.239 119 D CA -0.294 53.708 54.000 0.002 0.000 0.790 119 D CB 2.695 43.429 40.800 -0.111 0.000 1.480 119 D HN 0.435 nan 8.370 nan 0.000 0.442 120 E N 1.291 121.685 120.200 0.324 0.000 2.356 120 E HA 0.607 4.957 4.350 0.000 0.000 0.275 120 E C -1.375 175.422 176.600 0.328 0.000 0.904 120 E CA -0.640 55.983 56.400 0.373 0.000 0.757 120 E CB 1.607 31.437 29.700 0.216 0.000 1.232 120 E HN 0.259 nan 8.360 nan 0.000 0.442 121 K N 1.677 122.219 120.400 0.237 0.000 2.527 121 K HA 0.589 4.909 4.320 0.000 0.000 0.260 121 K C -1.657 175.026 176.600 0.138 0.000 0.937 121 K CA -0.724 55.648 56.287 0.142 0.000 0.826 121 K CB 2.101 34.615 32.500 0.023 0.000 1.359 121 K HN 0.477 nan 8.250 nan 0.000 0.434 122 c N 2.067 120.737 118.600 0.117 0.000 2.626 122 c HA 0.807 5.377 4.570 0.000 0.000 0.310 122 c C -1.245 172.861 174.090 0.027 0.000 1.191 122 c CA -0.837 55.472 56.329 -0.033 0.000 1.517 122 c CB -0.070 42.419 42.510 -0.035 0.000 2.102 122 c HN 0.859 nan 8.230 nan 0.000 0.479 123 F N -0.186 119.732 119.950 -0.054 0.000 2.773 123 F HA 0.762 5.289 4.527 0.000 0.000 0.314 123 F C -0.557 175.199 175.800 -0.072 0.000 1.160 123 F CA -0.732 57.214 58.000 -0.090 0.000 0.920 123 F CB 0.603 39.507 39.000 -0.161 0.000 1.323 123 F HN 0.339 nan 8.300 nan 0.000 0.457 124 S N 0.446 116.216 115.700 0.116 0.000 2.621 124 S HA 0.496 4.966 4.470 0.000 0.000 0.302 124 S C 0.669 175.335 174.600 0.110 0.000 1.093 124 S CA -0.674 57.572 58.200 0.076 0.000 1.017 124 S CB 2.043 65.254 63.200 0.020 0.000 1.077 124 S HN 0.629 nan 8.310 nan 0.000 0.517 125 V N 1.821 121.751 119.914 0.026 0.000 2.332 125 V HA -0.190 3.930 4.120 0.000 0.000 0.248 125 V C 1.827 177.881 176.094 -0.068 0.000 1.055 125 V CA 1.892 64.142 62.300 -0.083 0.000 1.038 125 V CB -0.466 31.327 31.823 -0.050 0.000 0.651 125 V HN 0.781 nan 8.190 nan 0.000 0.450 126 D N -0.275 120.095 120.400 -0.051 0.000 2.263 126 D HA -0.144 4.496 4.640 0.000 0.000 0.208 126 D C 2.144 178.395 176.300 -0.081 0.000 0.971 126 D CA 0.985 54.937 54.000 -0.081 0.000 0.867 126 D CB -0.078 40.666 40.800 -0.093 0.000 0.929 126 D HN 0.614 nan 8.370 nan 0.000 0.492 127 E N 0.116 120.284 120.200 -0.054 0.000 2.274 127 E HA -0.062 4.288 4.350 0.000 0.000 0.194 127 E C 1.898 178.440 176.600 -0.096 0.000 0.996 127 E CA 0.412 56.778 56.400 -0.057 0.000 0.840 127 E CB 0.076 29.769 29.700 -0.013 0.000 0.772 127 E HN 0.477 nan 8.360 nan 0.000 0.491 128 I N -2.694 117.795 120.570 -0.136 0.000 3.941 128 I HA 0.179 4.349 4.170 0.000 0.000 0.335 128 I C 0.086 176.118 176.117 -0.142 0.000 1.402 128 I CA -0.461 60.724 61.300 -0.193 0.000 1.112 128 I CB 0.642 38.415 38.000 -0.379 0.000 1.043 128 I HN -0.293 nan 8.210 nan 0.000 0.395 129 V N 2.572 122.417 119.914 -0.115 0.000 2.529 129 V HA 0.117 4.237 4.120 0.000 0.000 0.292 129 V C 0.049 176.085 176.094 -0.096 0.000 1.028 129 V CA 0.579 62.825 62.300 -0.089 0.000 1.074 129 V CB 0.567 32.334 31.823 -0.095 0.000 0.958 129 V HN 0.511 nan 8.190 nan 0.000 0.481 130 Q N 5.699 125.457 119.800 -0.070 0.000 2.650 130 Q HA 0.308 4.648 4.340 0.000 0.000 0.239 130 Q C -2.728 173.245 176.000 -0.045 0.000 0.893 130 Q CA -1.575 54.184 55.803 -0.074 0.000 0.755 130 Q CB 2.654 31.355 28.738 -0.062 0.000 1.349 130 Q HN 0.499 nan 8.270 nan 0.000 0.461 131 P HA -0.015 nan 4.420 nan 0.000 0.269 131 P C -0.526 176.773 177.300 -0.003 0.000 1.209 131 P CA -0.149 62.940 63.100 -0.018 0.000 0.776 131 P CB 0.698 32.380 31.700 -0.030 0.000 0.876 132 D N 2.682 123.095 120.400 0.022 0.000 2.378 132 D HA 0.072 4.712 4.640 0.000 0.000 0.238 132 D C -1.873 174.446 176.300 0.033 0.000 1.180 132 D CA -0.695 53.320 54.000 0.025 0.000 0.895 132 D CB -0.401 40.423 40.800 0.041 0.000 1.192 132 D HN 0.295 nan 8.370 nan 0.000 0.438 133 P HA 0.220 nan 4.420 nan 0.000 0.276 133 P C -2.643 174.691 177.300 0.056 0.000 1.244 133 P CA -1.286 61.825 63.100 0.019 0.000 0.801 133 P CB 0.088 31.783 31.700 -0.009 0.000 1.006 134 P HA 0.157 nan 4.420 nan 0.000 0.269 134 P C -0.119 177.209 177.300 0.048 0.000 1.215 134 P CA 0.340 63.481 63.100 0.068 0.000 0.780 134 P CB 0.351 31.974 31.700 -0.128 0.000 0.898 135 I N -3.719 116.912 120.570 0.102 0.000 3.206 135 I HA 0.784 4.954 4.170 0.000 0.000 0.313 135 I C -0.152 176.035 176.117 0.117 0.000 1.103 135 I CA -1.749 59.603 61.300 0.087 0.000 0.985 135 I CB 1.490 39.535 38.000 0.074 0.000 1.240 135 I HN 0.421 nan 8.210 nan 0.000 0.464 136 A N 1.746 124.621 122.820 0.091 0.000 2.687 136 A HA -0.142 4.178 4.320 0.000 0.000 0.299 136 A C -0.203 177.455 177.584 0.123 0.000 1.497 136 A CA 0.233 52.323 52.037 0.089 0.000 0.751 136 A CB -2.563 16.481 19.000 0.072 0.000 1.048 136 A HN 0.591 nan 8.150 nan 0.000 0.464 137 L N 1.035 122.341 121.223 0.139 0.000 2.490 137 L HA 0.366 4.706 4.340 0.000 0.000 0.274 137 L C 0.717 177.682 176.870 0.158 0.000 1.201 137 L CA 1.029 55.978 54.840 0.181 0.000 0.869 137 L CB 0.334 42.476 42.059 0.138 0.000 1.123 137 L HN 0.628 nan 8.230 nan 0.000 0.484 138 N N 2.041 120.847 118.700 0.177 0.000 2.708 138 N HA 0.453 5.193 4.740 0.000 0.000 0.257 138 N C -1.736 173.903 175.510 0.216 0.000 1.373 138 N CA -0.498 52.633 53.050 0.135 0.000 0.843 138 N CB 2.774 41.275 38.487 0.024 0.000 1.503 138 N HN 0.562 nan 8.380 nan 0.000 0.504 139 W N -0.294 121.026 121.300 0.033 0.000 2.975 139 W HA 0.749 5.409 4.660 0.000 0.000 0.342 139 W C -1.204 175.314 176.519 -0.001 0.000 1.168 139 W CA -0.748 56.604 57.345 0.013 0.000 1.141 139 W CB 0.949 30.418 29.460 0.014 0.000 1.445 139 W HN 0.399 nan 8.180 nan 0.000 0.560 140 T N 0.774 115.455 114.554 0.211 0.000 2.853 140 T HA 0.450 4.800 4.350 0.000 0.000 0.311 140 T C -1.052 173.795 174.700 0.245 0.000 1.307 140 T CA -0.685 61.402 62.100 -0.021 0.000 1.019 140 T CB 1.385 70.185 68.868 -0.113 0.000 1.264 140 T HN 0.451 nan 8.240 nan 0.000 0.497 141 L N 3.862 125.205 121.223 0.201 0.000 2.453 141 L HA 0.223 4.563 4.340 0.000 0.000 0.272 141 L C 0.943 177.870 176.870 0.095 0.000 1.182 141 L CA -0.234 54.728 54.840 0.203 0.000 0.858 141 L CB 0.627 42.785 42.059 0.165 0.000 1.120 141 L HN 0.611 nan 8.230 nan 0.000 0.474 142 L N 3.418 124.685 121.223 0.073 0.000 2.349 142 L HA 0.135 4.475 4.340 0.000 0.000 0.200 142 L C 1.035 177.933 176.870 0.046 0.000 1.064 142 L CA 0.676 55.538 54.840 0.038 0.000 0.821 142 L CB -0.157 41.905 42.059 0.006 0.000 1.027 142 L HN 0.794 nan 8.230 nan 0.000 0.476 143 N N 0.107 118.841 118.700 0.057 0.000 2.483 143 N HA 0.020 4.760 4.740 0.000 0.000 0.269 143 N C 0.645 176.186 175.510 0.051 0.000 1.209 143 N CA 0.510 53.595 53.050 0.058 0.000 0.969 143 N CB 1.530 40.059 38.487 0.069 0.000 1.173 143 N HN 0.092 nan 8.380 nan 0.000 0.475 144 V N -1.774 118.166 119.914 0.043 0.000 3.621 144 V HA 0.158 4.278 4.120 0.000 0.000 0.285 144 V C 0.895 177.011 176.094 0.036 0.000 1.346 144 V CA -0.252 62.070 62.300 0.036 0.000 1.104 144 V CB -0.572 31.268 31.823 0.027 0.000 0.913 144 V HN 0.681 nan 8.190 nan 0.000 0.432 145 S N 0.241 115.966 115.700 0.041 0.000 2.568 145 S HA 0.363 4.833 4.470 0.000 0.000 0.282 145 S C 0.565 175.189 174.600 0.040 0.000 1.338 145 S CA -0.050 58.174 58.200 0.039 0.000 1.045 145 S CB 0.832 64.059 63.200 0.046 0.000 0.873 145 S HN 0.548 nan 8.310 nan 0.000 0.516 146 L N 3.010 124.253 121.223 0.034 0.000 2.766 146 L HA 0.189 4.529 4.340 0.000 0.000 0.242 146 L C 1.488 178.375 176.870 0.029 0.000 1.136 146 L CA 0.360 55.219 54.840 0.031 0.000 0.933 146 L CB 0.213 42.286 42.059 0.025 0.000 1.241 146 L HN 0.890 nan 8.230 nan 0.000 0.522 147 T N -4.312 110.260 114.554 0.030 0.000 3.058 147 T HA 0.228 4.578 4.350 0.000 0.000 0.278 147 T C 0.924 175.641 174.700 0.029 0.000 0.974 147 T CA 0.038 62.153 62.100 0.026 0.000 0.893 147 T CB 0.399 69.280 68.868 0.023 0.000 1.138 147 T HN 0.083 nan 8.240 nan 0.000 0.529 148 G N 1.131 109.955 108.800 0.040 0.000 2.594 148 G HA2 0.471 4.431 3.960 0.000 0.000 0.243 148 G HA3 0.471 4.431 3.960 0.000 0.000 0.243 148 G C 0.432 175.346 174.900 0.022 0.000 1.229 148 G CA -0.530 44.601 45.100 0.051 0.000 0.843 148 G HN 0.261 nan 8.290 nan 0.000 0.578 149 I N -0.101 120.466 120.570 -0.004 0.000 3.226 149 I HA 0.129 4.299 4.170 0.000 0.000 0.277 149 I C 0.851 176.827 176.117 -0.236 0.000 1.243 149 I CA 0.447 61.673 61.300 -0.125 0.000 1.459 149 I CB -0.304 37.593 38.000 -0.171 0.000 1.093 149 I HN 0.420 nan 8.210 nan 0.000 0.453 150 H N -0.687 118.401 119.070 0.031 0.000 2.710 150 H HA 0.829 5.385 4.556 0.000 0.000 0.361 150 H C -0.498 174.844 175.328 0.022 0.000 1.175 150 H CA -0.727 55.338 56.048 0.028 0.000 1.206 150 H CB 1.531 31.310 29.762 0.027 0.000 1.750 150 H HN 0.024 nan 8.280 nan 0.000 0.553 151 A N 0.968 123.878 122.820 0.150 0.000 2.572 151 A HA 0.460 4.780 4.320 0.000 0.000 0.295 151 A C -1.537 176.064 177.584 0.029 0.000 1.072 151 A CA -0.931 51.152 52.037 0.077 0.000 0.691 151 A CB 1.371 20.403 19.000 0.053 0.000 1.291 151 A HN 0.680 nan 8.150 nan 0.000 0.404 152 D N 1.295 121.714 120.400 0.031 0.000 2.185 152 D HA 0.635 5.275 4.640 0.000 0.000 0.247 152 D C 0.032 176.306 176.300 -0.043 0.000 1.027 152 D CA 0.146 54.135 54.000 -0.019 0.000 0.861 152 D CB 1.898 42.734 40.800 0.060 0.000 1.202 152 D HN 0.692 nan 8.370 nan 0.000 0.453 153 I N -2.116 118.379 120.570 -0.126 0.000 3.067 153 I HA 0.595 4.766 4.170 0.000 0.000 0.312 153 I C -0.804 175.261 176.117 -0.087 0.000 1.073 153 I CA -1.099 60.178 61.300 -0.039 0.000 1.016 153 I CB 2.166 40.132 38.000 -0.057 0.000 1.227 153 I HN 0.067 nan 8.210 nan 0.000 0.456 154 Q N 2.212 122.022 119.800 0.016 0.000 2.330 154 Q HA 0.627 4.968 4.340 0.000 0.000 0.269 154 Q C -1.932 174.112 176.000 0.073 0.000 1.022 154 Q CA -0.686 55.106 55.803 -0.017 0.000 0.796 154 Q CB 2.336 31.056 28.738 -0.029 0.000 1.271 154 Q HN 0.679 nan 8.270 nan 0.000 0.450 155 V N 4.662 124.617 119.914 0.069 0.000 2.547 155 V HA 0.670 4.790 4.120 0.000 0.000 0.299 155 V C -0.303 175.859 176.094 0.114 0.000 1.040 155 V CA -0.537 61.871 62.300 0.180 0.000 0.913 155 V CB 1.509 33.479 31.823 0.245 0.000 0.992 155 V HN 0.886 nan 8.190 nan 0.000 0.449 156 R N 3.183 123.756 120.500 0.121 0.000 2.808 156 R HA 0.814 5.154 4.340 0.000 0.000 0.272 156 R C -1.746 174.621 176.300 0.112 0.000 0.995 156 R CA -0.822 55.196 56.100 -0.136 0.000 0.917 156 R CB 2.225 32.410 30.300 -0.192 0.000 1.217 156 R HN 0.743 nan 8.270 nan 0.000 0.471 157 W N -0.235 121.010 121.300 -0.093 0.000 2.940 157 W HA 0.604 5.264 4.660 0.000 0.000 0.394 157 W C -1.511 174.942 176.519 -0.109 0.000 1.155 157 W CA -0.989 56.297 57.345 -0.098 0.000 1.165 157 W CB 0.871 30.252 29.460 -0.132 0.000 1.492 157 W HN 0.591 nan 8.180 nan 0.000 0.593 158 E N 0.751 121.086 120.200 0.226 0.000 2.277 158 E HA 0.619 4.969 4.350 0.000 0.000 0.266 158 E C -0.418 176.322 176.600 0.233 0.000 0.901 158 E CA -1.234 55.239 56.400 0.122 0.000 0.782 158 E CB 2.244 31.993 29.700 0.081 0.000 1.228 158 E HN 0.629 nan 8.360 nan 0.000 0.424 159 A N 2.737 125.686 122.820 0.215 0.000 2.406 159 A HA 0.302 4.622 4.320 0.000 0.000 0.243 159 A C -2.115 175.590 177.584 0.200 0.000 1.082 159 A CA -1.032 51.183 52.037 0.298 0.000 0.786 159 A CB -0.446 18.724 19.000 0.283 0.000 1.029 159 A HN 0.354 nan 8.150 nan 0.000 0.495 160 P HA 0.010 nan 4.420 nan 0.000 0.265 160 P C 0.349 177.714 177.300 0.108 0.000 1.187 160 P CA -0.003 63.173 63.100 0.127 0.000 0.766 160 P CB 0.431 32.198 31.700 0.111 0.000 0.820 161 R N 2.825 123.376 120.500 0.085 0.000 2.148 161 R HA -0.099 4.241 4.340 0.000 0.000 0.227 161 R C 1.379 177.723 176.300 0.073 0.000 1.103 161 R CA 1.333 57.477 56.100 0.073 0.000 0.983 161 R CB -0.818 29.516 30.300 0.057 0.000 0.874 161 R HN 0.621 nan 8.270 nan 0.000 0.451 162 N N 0.890 119.635 118.700 0.075 0.000 2.461 162 N HA -0.005 4.735 4.740 0.000 0.000 0.188 162 N C -0.030 175.537 175.510 0.095 0.000 1.134 162 N CA 0.243 53.340 53.050 0.078 0.000 0.878 162 N CB 0.080 38.613 38.487 0.077 0.000 0.972 162 N HN 0.005 nan 8.380 nan 0.000 0.456 163 A N 0.401 123.282 122.820 0.102 0.000 2.301 163 A HA 0.312 4.632 4.320 0.000 0.000 0.298 163 A C -0.680 176.979 177.584 0.124 0.000 1.185 163 A CA -0.598 51.509 52.037 0.116 0.000 0.830 163 A CB 0.335 19.399 19.000 0.108 0.000 1.112 163 A HN 0.237 nan 8.150 nan 0.000 0.508 164 D N 2.820 123.316 120.400 0.160 0.000 2.500 164 D HA 0.351 4.991 4.640 0.000 0.000 0.219 164 D C 0.562 176.952 176.300 0.150 0.000 1.137 164 D CA -0.168 53.925 54.000 0.154 0.000 0.946 164 D CB -0.184 40.716 40.800 0.167 0.000 1.022 164 D HN 0.396 nan 8.370 nan 0.000 0.518 165 I N 2.493 123.132 120.570 0.114 0.000 2.339 165 I HA -0.123 4.047 4.170 0.000 0.000 0.245 165 I C 2.727 178.895 176.117 0.086 0.000 1.096 165 I CA 1.077 62.435 61.300 0.097 0.000 1.408 165 I CB -0.325 37.736 38.000 0.102 0.000 1.092 165 I HN 0.478 nan 8.210 nan 0.000 0.423 166 Q N 1.134 120.981 119.800 0.078 0.000 2.234 166 Q HA -0.203 4.138 4.340 0.000 0.000 0.206 166 Q C 1.966 178.004 176.000 0.063 0.000 0.980 166 Q CA 1.735 57.575 55.803 0.062 0.000 0.869 166 Q CB -0.711 28.057 28.738 0.051 0.000 0.912 166 Q HN 0.515 nan 8.270 nan 0.000 0.436 167 K N -1.989 118.459 120.400 0.080 0.000 2.414 167 K HA 0.391 4.711 4.320 0.000 0.000 0.204 167 K C 0.809 177.481 176.600 0.120 0.000 1.026 167 K CA 0.238 56.576 56.287 0.084 0.000 1.108 167 K CB 0.724 33.266 32.500 0.069 0.000 0.855 167 K HN 0.545 nan 8.250 nan 0.000 0.517 168 G N 0.764 109.639 108.800 0.124 0.000 2.157 168 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 168 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 168 G C 0.478 175.483 174.900 0.176 0.000 0.979 168 G CA 0.127 45.300 45.100 0.121 0.000 0.650 168 G HN 0.548 nan 8.290 nan 0.000 0.529 169 W N 0.286 121.592 121.300 0.010 0.000 2.436 169 W HA 0.392 5.052 4.660 0.000 0.000 0.284 169 W C 0.955 177.476 176.519 0.004 0.000 1.225 169 W CA 0.925 58.275 57.345 0.009 0.000 1.271 169 W CB 0.084 29.553 29.460 0.014 0.000 1.114 169 W HN 0.220 nan 8.180 nan 0.000 0.559 170 M N 0.448 120.083 119.600 0.058 0.000 2.591 170 M HA 0.303 4.783 4.480 0.000 0.000 0.306 170 M C -1.195 175.083 176.300 -0.036 0.000 1.190 170 M CA -0.685 54.583 55.300 -0.054 0.000 0.889 170 M CB 2.543 35.151 32.600 0.014 0.000 1.728 170 M HN -0.500 nan 8.290 nan 0.000 0.458 171 V N 3.905 123.773 119.914 -0.077 0.000 2.443 171 V HA 0.513 4.633 4.120 0.000 0.000 0.293 171 V C -0.530 175.501 176.094 -0.104 0.000 1.021 171 V CA -0.642 61.622 62.300 -0.061 0.000 0.848 171 V CB 1.706 33.494 31.823 -0.059 0.000 0.998 171 V HN 0.719 nan 8.190 nan 0.000 0.424 172 L N 4.457 125.608 121.223 -0.120 0.000 2.352 172 L HA 0.729 5.069 4.340 0.000 0.000 0.269 172 L C 0.201 176.864 176.870 -0.345 0.000 1.034 172 L CA -0.500 54.175 54.840 -0.276 0.000 0.806 172 L CB 1.916 43.740 42.059 -0.392 0.000 1.244 172 L HN 0.820 nan 8.230 nan 0.000 0.447 173 E N 0.488 120.439 120.200 -0.415 0.000 2.336 173 E HA 0.539 4.889 4.350 0.000 0.000 0.267 173 E C -1.873 174.504 176.600 -0.371 0.000 0.906 173 E CA -0.818 55.421 56.400 -0.268 0.000 0.781 173 E CB 2.019 31.674 29.700 -0.075 0.000 1.261 173 E HN 0.327 nan 8.360 nan 0.000 0.436 174 Y N -0.061 120.367 120.300 0.214 0.000 2.425 174 Y HA 0.300 4.850 4.550 0.000 0.000 0.344 174 Y C -0.470 175.499 175.900 0.114 0.000 0.969 174 Y CA -0.967 57.241 58.100 0.179 0.000 1.052 174 Y CB 2.340 40.956 38.460 0.261 0.000 1.215 174 Y HN 0.656 nan 8.280 nan 0.000 0.451 175 E N 4.338 124.602 120.200 0.106 0.000 2.155 175 E HA 0.476 4.826 4.350 0.000 0.000 0.264 175 E C -1.867 174.695 176.600 -0.064 0.000 0.886 175 E CA -0.727 55.650 56.400 -0.038 0.000 0.752 175 E CB 1.344 30.853 29.700 -0.318 0.000 1.133 175 E HN 0.774 nan 8.360 nan 0.000 0.414 176 L N 3.938 125.156 121.223 -0.009 0.000 2.325 176 L HA 0.403 4.743 4.340 0.000 0.000 0.279 176 L C -0.841 176.069 176.870 0.067 0.000 1.054 176 L CA -0.256 54.571 54.840 -0.021 0.000 0.804 176 L CB 1.094 43.164 42.059 0.019 0.000 1.200 176 L HN 0.669 nan 8.230 nan 0.000 0.436 177 Q N 4.005 123.833 119.800 0.048 0.000 2.413 177 Q HA 0.506 4.846 4.340 0.000 0.000 0.276 177 Q C -1.844 174.377 176.000 0.369 0.000 1.099 177 Q CA -0.712 55.154 55.803 0.104 0.000 0.814 177 Q CB 2.762 31.368 28.738 -0.220 0.000 1.379 177 Q HN 0.635 nan 8.270 nan 0.000 0.436 178 Y N -1.461 119.041 120.300 0.338 0.000 2.638 178 Y HA 0.735 5.285 4.550 0.000 0.000 0.335 178 Y C -1.507 174.506 175.900 0.190 0.000 1.155 178 Y CA -1.217 57.081 58.100 0.331 0.000 1.046 178 Y CB 1.443 39.982 38.460 0.133 0.000 1.303 178 Y HN 0.659 nan 8.280 nan 0.000 0.460 179 K N -0.224 120.202 120.400 0.043 0.000 2.642 179 K HA 0.323 4.643 4.320 0.000 0.000 0.290 179 K C -1.576 174.997 176.600 -0.044 0.000 1.006 179 K CA -1.046 55.135 56.287 -0.176 0.000 0.869 179 K CB 2.129 34.277 32.500 -0.587 0.000 1.499 179 K HN 0.692 nan 8.250 nan 0.000 0.403 180 E N 1.318 121.432 120.200 -0.143 0.000 2.373 180 E HA 0.016 4.366 4.350 0.000 0.000 0.267 180 E C 0.987 177.394 176.600 -0.321 0.000 1.032 180 E CA 0.187 56.347 56.400 -0.400 0.000 0.889 180 E CB 1.538 30.996 29.700 -0.404 0.000 0.984 180 E HN 0.585 nan 8.360 nan 0.000 0.425 181 V N 2.131 121.881 119.914 -0.275 0.000 2.913 181 V HA -0.153 3.967 4.120 0.000 0.000 0.260 181 V C 1.123 177.112 176.094 -0.175 0.000 1.098 181 V CA 1.411 63.609 62.300 -0.171 0.000 1.121 181 V CB -0.375 31.410 31.823 -0.062 0.000 0.714 181 V HN 0.465 nan 8.190 nan 0.000 0.487 182 N N 0.477 119.065 118.700 -0.187 0.000 2.398 182 N HA 0.102 4.842 4.740 0.000 0.000 0.188 182 N C 0.483 175.896 175.510 -0.161 0.000 1.122 182 N CA 0.249 53.208 53.050 -0.152 0.000 0.866 182 N CB 0.227 38.634 38.487 -0.133 0.000 0.970 182 N HN 0.713 nan 8.380 nan 0.000 0.462 183 E N -0.173 119.900 120.200 -0.212 0.000 2.319 183 E HA 0.103 4.453 4.350 0.000 0.000 0.268 183 E C 1.020 177.476 176.600 -0.240 0.000 1.050 183 E CA -0.136 56.138 56.400 -0.211 0.000 0.878 183 E CB 1.112 30.672 29.700 -0.233 0.000 1.066 183 E HN 0.154 nan 8.360 nan 0.000 0.406 184 T N -0.693 113.754 114.554 -0.178 0.000 3.044 184 T HA 0.102 4.452 4.350 0.000 0.000 0.255 184 T C 0.613 175.214 174.700 -0.165 0.000 1.073 184 T CA 0.209 62.218 62.100 -0.152 0.000 1.125 184 T CB 0.245 69.068 68.868 -0.074 0.000 0.908 184 T HN 0.034 nan 8.240 nan 0.000 0.480 185 K N 0.490 120.797 120.400 -0.156 0.000 2.110 185 K HA 0.517 4.837 4.320 0.000 0.000 0.263 185 K C -1.427 175.065 176.600 -0.181 0.000 0.975 185 K CA -0.690 55.541 56.287 -0.092 0.000 0.895 185 K CB 0.936 33.415 32.500 -0.035 0.000 1.060 185 K HN 0.308 nan 8.250 nan 0.000 0.448 186 W N 2.042 123.266 121.300 -0.127 0.000 2.496 186 W HA 0.370 5.030 4.660 0.000 0.000 0.327 186 W C -0.199 176.197 176.519 -0.205 0.000 1.086 186 W CA -0.554 56.684 57.345 -0.177 0.000 1.222 186 W CB 0.981 30.324 29.460 -0.194 0.000 1.304 186 W HN 0.260 nan 8.180 nan 0.000 0.547 187 K N 3.046 123.385 120.400 -0.101 0.000 2.174 187 K HA 0.537 4.857 4.320 0.000 0.000 0.275 187 K C -0.398 176.151 176.600 -0.085 0.000 1.015 187 K CA -0.338 55.832 56.287 -0.196 0.000 0.933 187 K CB 0.871 33.066 32.500 -0.508 0.000 1.025 187 K HN 0.303 nan 8.250 nan 0.000 0.463 188 M N 3.520 123.115 119.600 -0.008 0.000 2.243 188 M HA 0.367 4.847 4.480 0.000 0.000 0.324 188 M C -0.603 175.739 176.300 0.070 0.000 1.031 188 M CA -0.441 54.880 55.300 0.036 0.000 0.949 188 M CB 1.615 34.228 32.600 0.022 0.000 1.615 188 M HN 0.391 nan 8.290 nan 0.000 0.430 189 M N 1.285 120.950 119.600 0.109 0.000 2.359 189 M HA 0.309 4.789 4.480 0.000 0.000 0.322 189 M C -0.234 176.123 176.300 0.095 0.000 1.166 189 M CA -0.685 54.693 55.300 0.129 0.000 1.067 189 M CB 0.795 33.496 32.600 0.169 0.000 1.523 189 M HN 0.530 nan 8.290 nan 0.000 0.467 190 D N 2.626 123.086 120.400 0.101 0.000 2.382 190 D HA 0.209 4.849 4.640 0.000 0.000 0.240 190 D C -2.110 174.260 176.300 0.117 0.000 1.146 190 D CA -0.618 53.438 54.000 0.095 0.000 0.897 190 D CB 0.209 41.063 40.800 0.090 0.000 1.197 190 D HN 0.281 nan 8.370 nan 0.000 0.432 191 P HA 0.177 nan 4.420 nan 0.000 0.271 191 P C -0.220 177.182 177.300 0.171 0.000 1.218 191 P CA -0.098 63.100 63.100 0.164 0.000 0.780 191 P CB 0.651 32.464 31.700 0.189 0.000 0.901 192 I N -1.672 119.036 120.570 0.230 0.000 3.145 192 I HA 0.374 4.545 4.170 0.000 0.000 0.313 192 I C 0.631 176.906 176.117 0.263 0.000 1.122 192 I CA -1.194 60.243 61.300 0.228 0.000 0.987 192 I CB 1.852 40.003 38.000 0.252 0.000 1.236 192 I HN 0.079 nan 8.210 nan 0.000 0.453 193 L N 0.723 122.072 121.223 0.211 0.000 2.513 193 L HA 0.163 4.503 4.340 0.000 0.000 0.222 193 L C 1.053 178.083 176.870 0.267 0.000 1.096 193 L CA 0.358 55.317 54.840 0.199 0.000 0.857 193 L CB -0.151 41.973 42.059 0.108 0.000 1.026 193 L HN 0.867 nan 8.230 nan 0.000 0.469 194 T N -3.701 110.986 114.554 0.222 0.000 2.897 194 T HA 0.205 4.555 4.350 0.000 0.000 0.278 194 T C 0.885 175.540 174.700 -0.074 0.000 0.981 194 T CA -0.133 62.009 62.100 0.070 0.000 0.973 194 T CB 1.371 70.220 68.868 -0.032 0.000 1.092 194 T HN 0.109 nan 8.240 nan 0.000 0.543 195 T N -1.800 112.486 114.554 -0.447 0.000 3.251 195 T HA 0.456 4.806 4.350 0.000 0.000 0.259 195 T C 0.310 173.968 174.700 -1.736 0.000 0.998 195 T CA -0.180 61.164 62.100 -1.260 0.000 0.905 195 T CB -0.973 67.361 68.868 -0.890 0.000 1.067 195 T HN 1.023 nan 8.240 nan 0.000 0.569 196 S N -0.481 114.554 115.700 -1.109 0.000 2.547 196 S HA 0.738 5.208 4.470 0.000 0.000 0.270 196 S C -1.578 172.826 174.600 -0.327 0.000 1.150 196 S CA -0.669 57.057 58.200 -0.790 0.000 0.850 196 S CB 2.087 65.012 63.200 -0.459 0.000 1.118 196 S HN 0.639 nan 8.310 nan 0.000 0.461 197 V N 1.970 121.805 119.914 -0.132 0.000 3.108 197 V HA 0.660 4.780 4.120 0.000 0.000 0.287 197 V C -2.994 173.055 176.094 -0.074 0.000 1.436 197 V CA -1.607 60.679 62.300 -0.022 0.000 1.001 197 V CB 2.544 34.438 31.823 0.118 0.000 1.141 197 V HN 0.916 nan 8.190 nan 0.000 0.443 198 P HA 0.448 nan 4.420 nan 0.000 0.274 198 P C -1.464 175.530 177.300 -0.510 0.000 1.231 198 P CA -0.177 62.679 63.100 -0.406 0.000 0.790 198 P CB 0.982 32.242 31.700 -0.733 0.000 0.951 199 V N 2.850 122.427 119.914 -0.562 0.000 2.531 199 V HA 0.355 4.475 4.120 0.000 0.000 0.301 199 V C -0.770 175.008 176.094 -0.526 0.000 1.034 199 V CA -0.455 61.506 62.300 -0.566 0.000 0.865 199 V CB 0.863 32.302 31.823 -0.639 0.000 0.995 199 V HN 0.406 nan 8.190 nan 0.000 0.424 200 Y N 1.230 121.414 120.300 -0.194 0.000 2.496 200 Y HA 0.477 5.027 4.550 0.000 0.000 0.331 200 Y C 1.261 177.081 175.900 -0.132 0.000 1.140 200 Y CA -0.643 57.380 58.100 -0.128 0.000 1.166 200 Y CB 1.823 40.239 38.460 -0.073 0.000 1.249 200 Y HN 0.701 nan 8.280 nan 0.000 0.479 201 S N 0.830 116.572 115.700 0.071 0.000 3.706 201 S HA -0.169 4.301 4.470 0.000 0.000 0.363 201 S C -0.506 174.129 174.600 0.058 0.000 0.999 201 S CA 0.069 58.271 58.200 0.004 0.000 1.143 201 S CB -1.782 61.362 63.200 -0.093 0.000 0.902 201 S HN 0.463 nan 8.310 nan 0.000 0.476 202 L N 0.766 121.966 121.223 -0.038 0.000 2.371 202 L HA 0.318 4.658 4.340 0.000 0.000 0.272 202 L C 0.844 177.790 176.870 0.126 0.000 1.124 202 L CA -0.312 54.420 54.840 -0.179 0.000 0.816 202 L CB 0.562 42.282 42.059 -0.564 0.000 1.129 202 L HN 0.149 nan 8.230 nan 0.000 0.448 203 K N 1.243 121.804 120.400 0.268 0.000 2.322 203 K HA 0.058 4.378 4.320 0.000 0.000 0.283 203 K C 1.026 177.704 176.600 0.129 0.000 1.042 203 K CA -0.303 56.058 56.287 0.124 0.000 0.958 203 K CB 1.424 33.990 32.500 0.109 0.000 0.984 203 K HN 0.555 nan 8.250 nan 0.000 0.473 204 V N -0.729 119.200 119.914 0.025 0.000 2.913 204 V HA -0.153 3.967 4.120 0.000 0.000 0.260 204 V C 1.348 177.459 176.094 0.029 0.000 1.098 204 V CA 1.660 63.983 62.300 0.038 0.000 1.121 204 V CB -0.241 31.594 31.823 0.021 0.000 0.714 204 V HN 0.728 nan 8.190 nan 0.000 0.487 205 D N 0.117 120.519 120.400 0.004 0.000 2.347 205 D HA 0.043 4.683 4.640 0.000 0.000 0.215 205 D C 0.777 177.056 176.300 -0.034 0.000 0.976 205 D CA 0.568 54.558 54.000 -0.017 0.000 0.884 205 D CB 0.131 40.910 40.800 -0.035 0.000 0.915 205 D HN 0.423 nan 8.370 nan 0.000 0.526 206 K N 0.523 120.906 120.400 -0.029 0.000 2.267 206 K HA 0.315 4.635 4.320 0.000 0.000 0.246 206 K C -0.376 176.096 176.600 -0.213 0.000 0.954 206 K CA -0.644 55.544 56.287 -0.165 0.000 0.824 206 K CB 1.895 34.209 32.500 -0.311 0.000 1.167 206 K HN 0.024 nan 8.250 nan 0.000 0.431 207 E N 1.560 121.589 120.200 -0.284 0.000 2.216 207 E HA 0.268 4.618 4.350 0.000 0.000 0.279 207 E C -1.028 175.325 176.600 -0.412 0.000 0.997 207 E CA -0.370 55.907 56.400 -0.205 0.000 0.817 207 E CB 0.670 30.302 29.700 -0.113 0.000 1.096 207 E HN 0.318 nan 8.360 nan 0.000 0.393 208 Y N 1.200 121.484 120.300 -0.026 0.000 2.621 208 Y HA 0.340 4.890 4.550 0.000 0.000 0.334 208 Y C -0.148 175.776 175.900 0.040 0.000 1.074 208 Y CA -0.749 57.343 58.100 -0.014 0.000 1.149 208 Y CB 1.771 40.205 38.460 -0.044 0.000 1.302 208 Y HN 0.492 nan 8.280 nan 0.000 0.501 209 E N -0.396 119.915 120.200 0.185 0.000 2.343 209 E HA 0.744 5.094 4.350 0.000 0.000 0.278 209 E C -2.126 174.608 176.600 0.223 0.000 0.910 209 E CA -1.013 55.440 56.400 0.088 0.000 0.757 209 E CB 2.399 32.061 29.700 -0.064 0.000 1.218 209 E HN 0.283 nan 8.360 nan 0.000 0.435 210 V N 1.820 121.842 119.914 0.180 0.000 2.789 210 V HA 0.646 4.766 4.120 0.000 0.000 0.311 210 V C -0.503 175.632 176.094 0.069 0.000 1.073 210 V CA -0.804 61.626 62.300 0.216 0.000 0.921 210 V CB 1.788 33.674 31.823 0.105 0.000 1.009 210 V HN 0.812 nan 8.190 nan 0.000 0.426 211 R N 2.570 123.029 120.500 -0.068 0.000 2.740 211 R HA 0.952 5.292 4.340 0.000 0.000 0.273 211 R C -2.099 174.110 176.300 -0.151 0.000 0.998 211 R CA -0.821 55.151 56.100 -0.214 0.000 0.900 211 R CB 2.276 32.263 30.300 -0.521 0.000 1.223 211 R HN 0.339 nan 8.270 nan 0.000 0.466 212 V N 1.456 121.308 119.914 -0.104 0.000 2.876 212 V HA 0.639 4.759 4.120 0.000 0.000 0.312 212 V C -0.455 175.568 176.094 -0.119 0.000 1.085 212 V CA -0.942 61.230 62.300 -0.212 0.000 0.945 212 V CB 1.981 33.362 31.823 -0.736 0.000 1.017 212 V HN 0.928 nan 8.190 nan 0.000 0.428 213 R N 1.559 121.945 120.500 -0.190 0.000 2.888 213 R HA 0.917 5.257 4.340 0.000 0.000 0.264 213 R C -0.957 175.346 176.300 0.006 0.000 1.045 213 R CA -0.687 55.269 56.100 -0.240 0.000 0.962 213 R CB 2.135 32.016 30.300 -0.698 0.000 1.210 213 R HN 0.605 nan 8.270 nan 0.000 0.479 214 S N -0.263 115.490 115.700 0.089 0.000 2.709 214 S HA 0.662 5.132 4.470 0.000 0.000 0.302 214 S C -1.124 173.490 174.600 0.023 0.000 1.127 214 S CA -1.044 57.207 58.200 0.085 0.000 0.905 214 S CB 2.000 65.182 63.200 -0.030 0.000 1.151 214 S HN 0.683 nan 8.310 nan 0.000 0.510 215 K N 0.411 120.675 120.400 -0.226 0.000 2.568 215 K HA 0.272 4.592 4.320 0.000 0.000 0.273 215 K C -1.670 174.741 176.600 -0.316 0.000 0.951 215 K CA -0.519 55.528 56.287 -0.401 0.000 0.854 215 K CB 2.046 33.970 32.500 -0.961 0.000 1.424 215 K HN 0.784 nan 8.250 nan 0.000 0.427 216 Q N 3.363 123.006 119.800 -0.260 0.000 2.304 216 Q HA 0.150 4.490 4.340 0.000 0.000 0.260 216 Q C -0.627 175.243 176.000 -0.216 0.000 0.965 216 Q CA -0.364 55.313 55.803 -0.210 0.000 0.898 216 Q CB 0.829 29.460 28.738 -0.178 0.000 1.196 216 Q HN 0.371 nan 8.270 nan 0.000 0.402 217 R N 3.579 123.972 120.500 -0.179 0.000 2.522 217 R HA -0.066 4.274 4.340 0.000 0.000 0.284 217 R C -0.062 176.155 176.300 -0.139 0.000 1.032 217 R CA 0.735 56.745 56.100 -0.150 0.000 1.049 217 R CB -0.173 30.061 30.300 -0.110 0.000 0.956 217 R HN 0.939 nan 8.270 nan 0.000 0.422 218 N N -0.497 118.124 118.700 -0.130 0.000 2.713 218 N HA -0.239 4.501 4.740 0.000 0.000 0.251 218 N C -1.010 174.428 175.510 -0.121 0.000 1.117 218 N CA 1.560 54.543 53.050 -0.112 0.000 0.770 218 N CB -0.576 37.859 38.487 -0.086 0.000 1.137 218 N HN 0.766 nan 8.380 nan 0.000 0.566 219 S N -3.179 112.431 115.700 -0.149 0.000 2.588 219 S HA 0.805 5.275 4.470 0.000 0.000 0.269 219 S C 0.480 174.985 174.600 -0.158 0.000 1.157 219 S CA -0.364 57.754 58.200 -0.137 0.000 0.824 219 S CB 1.782 64.907 63.200 -0.125 0.000 1.126 219 S HN 1.014 nan 8.310 nan 0.000 0.464 220 G N 1.726 110.446 108.800 -0.133 0.000 2.598 220 G HA2 -0.158 3.802 3.960 0.000 0.000 0.269 220 G HA3 -0.158 3.802 3.960 0.000 0.000 0.269 220 G C -0.768 174.035 174.900 -0.163 0.000 1.289 220 G CA 0.181 45.198 45.100 -0.137 0.000 0.926 220 G HN 1.036 nan 8.290 nan 0.000 0.567 221 N N -1.499 117.101 118.700 -0.167 0.000 2.469 221 N HA 0.507 5.247 4.740 0.000 0.000 0.286 221 N C -0.767 174.603 175.510 -0.233 0.000 1.275 221 N CA -0.633 52.310 53.050 -0.178 0.000 0.790 221 N CB 1.066 39.499 38.487 -0.090 0.000 1.446 221 N HN 0.413 nan 8.380 nan 0.000 0.501 222 Y N 0.534 120.756 120.300 -0.131 0.000 2.578 222 Y HA 0.173 4.723 4.550 0.000 0.000 0.339 222 Y C 1.591 177.380 175.900 -0.185 0.000 1.231 222 Y CA 0.601 58.595 58.100 -0.176 0.000 1.461 222 Y CB 0.143 38.467 38.460 -0.227 0.000 1.323 222 Y HN 0.496 nan 8.280 nan 0.000 0.590 223 G N 1.799 110.589 108.800 -0.017 0.000 2.510 223 G HA2 0.227 4.187 3.960 0.000 0.000 0.280 223 G HA3 0.227 4.187 3.960 0.000 0.000 0.280 223 G C -0.530 174.268 174.900 -0.170 0.000 1.386 223 G CA -0.793 44.261 45.100 -0.076 0.000 1.047 223 G HN 0.523 nan 8.290 nan 0.000 0.527 224 E N -0.689 119.423 120.200 -0.145 0.000 2.392 224 E HA 0.128 4.478 4.350 0.000 0.000 0.259 224 E C -0.582 175.877 176.600 -0.235 0.000 1.108 224 E CA 0.017 56.314 56.400 -0.171 0.000 0.916 224 E CB 0.734 30.395 29.700 -0.064 0.000 0.989 224 E HN 0.184 nan 8.360 nan 0.000 0.432 225 F N 0.993 120.867 119.950 -0.127 0.000 2.506 225 F HA -0.053 4.474 4.527 0.000 0.000 0.351 225 F C 1.691 177.409 175.800 -0.136 0.000 1.136 225 F CA -0.056 57.839 58.000 -0.176 0.000 1.298 225 F CB 0.329 39.171 39.000 -0.263 0.000 1.145 225 F HN 0.269 nan 8.300 nan 0.000 0.593 226 S N 0.862 116.600 115.700 0.064 0.000 2.606 226 S HA 0.422 4.892 4.470 0.000 0.000 0.257 226 S C 0.126 174.730 174.600 0.006 0.000 1.327 226 S CA -0.625 57.578 58.200 0.006 0.000 0.984 226 S CB 0.239 63.411 63.200 -0.047 0.000 0.941 226 S HN 0.810 nan 8.310 nan 0.000 0.576 227 E N -0.203 119.997 120.200 0.000 0.000 2.404 227 E HA 0.446 4.796 4.350 0.000 0.000 0.261 227 E C 0.505 177.080 176.600 -0.041 0.000 1.074 227 E CA -0.393 56.002 56.400 -0.008 0.000 0.917 227 E CB -0.163 29.543 29.700 0.010 0.000 0.965 227 E HN 1.678 nan 8.360 nan 0.000 0.433 228 V N 0.201 120.068 119.914 -0.077 0.000 2.715 228 V HA 0.583 4.703 4.120 0.000 0.000 0.299 228 V C 0.155 176.144 176.094 -0.175 0.000 1.054 228 V CA -0.590 61.624 62.300 -0.143 0.000 1.077 228 V CB 1.030 32.733 31.823 -0.200 0.000 0.972 228 V HN 0.827 nan 8.190 nan 0.000 0.484 229 L N 6.067 127.215 121.223 -0.125 0.000 2.287 229 L HA 0.578 4.918 4.340 0.000 0.000 0.287 229 L C -0.815 176.000 176.870 -0.092 0.000 1.022 229 L CA -0.321 54.499 54.840 -0.034 0.000 0.814 229 L CB 1.060 43.178 42.059 0.099 0.000 1.217 229 L HN 0.733 nan 8.230 nan 0.000 0.420 230 Y N 4.048 124.432 120.300 0.139 0.000 2.319 230 Y HA 0.463 5.014 4.550 0.000 0.000 0.328 230 Y C 0.056 176.008 175.900 0.086 0.000 1.133 230 Y CA -0.312 57.849 58.100 0.102 0.000 1.265 230 Y CB 1.420 39.936 38.460 0.093 0.000 1.218 230 Y HN 0.310 nan 8.280 nan 0.000 0.508 231 V N 3.636 123.624 119.914 0.124 0.000 2.350 231 V HA 0.354 4.474 4.120 0.000 0.000 0.285 231 V C -0.442 175.609 176.094 -0.071 0.000 1.014 231 V CA -0.733 61.419 62.300 -0.246 0.000 0.831 231 V CB 1.387 32.863 31.823 -0.578 0.000 1.000 231 V HN 0.803 nan 8.190 nan 0.000 0.433 232 T N 6.628 121.215 114.554 0.055 0.000 2.833 232 T HA 0.587 4.937 4.350 0.000 0.000 0.297 232 T C -0.254 174.544 174.700 0.163 0.000 1.015 232 T CA -0.311 61.850 62.100 0.102 0.000 0.963 232 T CB 0.788 69.735 68.868 0.132 0.000 0.955 232 T HN 0.317 nan 8.240 nan 0.000 0.449 233 L N 5.728 126.997 121.223 0.076 0.000 2.350 233 L HA 0.416 4.756 4.340 0.000 0.000 0.275 233 L C -1.605 175.349 176.870 0.139 0.000 1.099 233 L CA -2.061 52.856 54.840 0.127 0.000 0.808 233 L CB 0.308 42.392 42.059 0.041 0.000 1.149 233 L HN 0.355 nan 8.230 nan 0.000 0.442 234 P HA 0.052 nan 4.420 nan 0.000 0.269 234 P C -1.461 175.881 177.300 0.070 0.000 1.215 234 P CA -0.215 62.947 63.100 0.104 0.000 0.780 234 P CB 0.743 32.504 31.700 0.101 0.000 0.898 235 Q N 1.927 121.756 119.800 0.048 0.000 2.435 235 Q HA 0.680 5.020 4.340 0.000 0.000 0.282 235 Q C -1.117 174.896 176.000 0.022 0.000 1.020 235 Q CA -0.845 54.977 55.803 0.031 0.000 0.820 235 Q CB 2.515 31.265 28.738 0.020 0.000 1.436 235 Q HN 0.692 nan 8.270 nan 0.000 0.395 236 M N 0.000 119.610 119.600 0.016 0.000 2.572 236 M HA 0.000 4.480 4.480 0.000 0.000 0.227 236 M CA 0.000 55.307 55.300 0.011 0.000 0.988 236 M CB 0.000 32.609 32.600 0.014 0.000 1.302 236 M HN 0.000 nan 8.290 nan 0.000 0.411