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 1hwg_1_B DATA FIRST_RESID 32 DATA SEQUENCE EPKFTKcRSP ERETFScHWT DEXXXXXXXX XPIQLFYTRR NTQEWTQEWK DATA SEQUENCE EcPDYVSAGE NScYFNSSFT SIWIPYcIKL TSNGGTVDEK cFSVDEIVQP DATA SEQUENCE DPPIALNWTL LNVSLTGIHA DIQVRWEAPR NADIQKGWMV LEYELQYKEV DATA SEQUENCE NETKWKMMDP ILTTSVPVYS LKVDKEYEVR VRSKQRNSGN YGEFSEVLYV DATA SEQUENCE TLP 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 0.000 176.590 176.600 -0.017 0.000 1.382 32 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 32 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 33 P HA 0.288 nan 4.420 nan 0.000 0.271 33 P C -0.559 176.688 177.300 -0.089 0.000 1.216 33 P CA 0.039 63.122 63.100 -0.029 0.000 0.771 33 P CB 0.493 32.149 31.700 -0.074 0.000 0.864 34 K N 2.086 122.477 120.400 -0.015 0.000 2.395 34 K HA 0.579 4.900 4.320 0.000 0.000 0.247 34 K C -0.740 175.900 176.600 0.067 0.000 0.973 34 K CA -0.623 55.648 56.287 -0.027 0.000 0.828 34 K CB 0.770 33.305 32.500 0.057 0.000 1.272 34 K HN 0.276 nan 8.250 nan 0.000 0.439 35 F N 1.516 121.590 119.950 0.207 0.000 2.429 35 F HA 0.231 4.758 4.527 0.000 0.000 0.348 35 F C 2.170 178.093 175.800 0.205 0.000 1.109 35 F CA 0.539 58.702 58.000 0.271 0.000 1.232 35 F CB 1.811 40.954 39.000 0.238 0.000 1.157 35 F HN 0.800 nan 8.300 nan 0.000 0.564 36 T N -0.581 114.227 114.554 0.424 0.000 2.898 36 T HA 0.247 4.597 4.350 0.000 0.000 0.241 36 T C -0.089 174.734 174.700 0.206 0.000 1.024 36 T CA 0.600 62.849 62.100 0.248 0.000 1.174 36 T CB 0.042 69.019 68.868 0.183 0.000 0.873 36 T HN 0.475 nan 8.240 nan 0.000 0.422 37 K N -0.911 119.616 120.400 0.211 0.000 2.642 37 K HA 0.654 4.974 4.320 0.000 0.000 0.290 37 K C -1.804 174.846 176.600 0.083 0.000 1.006 37 K CA -0.861 55.489 56.287 0.105 0.000 0.869 37 K CB 0.607 33.143 32.500 0.059 0.000 1.499 37 K HN 0.276 nan 8.250 nan 0.000 0.403 38 c N 0.466 119.024 118.600 -0.069 0.000 2.562 38 c HA 0.918 5.488 4.570 0.000 0.000 0.332 38 c C -0.998 173.033 174.090 -0.098 0.000 1.201 38 c CA -0.550 55.703 56.329 -0.127 0.000 1.803 38 c CB 1.460 43.698 42.510 -0.453 0.000 2.328 38 c HN 0.880 nan 8.230 nan 0.000 0.500 39 R N 0.649 121.137 120.500 -0.019 0.000 2.644 39 R HA 0.457 4.797 4.340 0.000 0.000 0.257 39 R C -1.744 174.590 176.300 0.056 0.000 1.082 39 R CA 0.039 56.133 56.100 -0.011 0.000 0.927 39 R CB 1.613 31.931 30.300 0.029 0.000 1.258 39 R HN 0.782 nan 8.270 nan 0.000 0.459 40 S N 4.404 120.108 115.700 0.005 0.000 2.566 40 S HA 0.437 4.907 4.470 0.000 0.000 0.324 40 S C -1.786 172.833 174.600 0.031 0.000 1.081 40 S CA -1.741 56.487 58.200 0.047 0.000 1.105 40 S CB 1.529 64.710 63.200 -0.031 0.000 0.981 40 S HN 0.576 nan 8.310 nan 0.000 0.464 41 P HA 0.037 nan 4.420 nan 0.000 0.229 41 P C 0.334 177.664 177.300 0.050 0.000 1.160 41 P CA 0.835 63.966 63.100 0.050 0.000 0.777 41 P CB 0.169 31.911 31.700 0.070 0.000 0.814 42 E N -0.692 119.549 120.200 0.069 0.000 3.083 42 E HA 0.092 4.442 4.350 0.000 0.000 0.168 42 E C 0.192 176.882 176.600 0.149 0.000 0.934 42 E CA -0.618 55.839 56.400 0.095 0.000 1.361 42 E CB -0.798 28.968 29.700 0.109 0.000 1.032 42 E HN -0.130 nan 8.360 nan 0.000 0.447 43 R N 0.489 121.046 120.500 0.096 0.000 3.627 43 R HA -0.221 4.119 4.340 0.000 0.000 0.281 43 R C 0.324 176.772 176.300 0.247 0.000 1.140 43 R CA 1.772 57.954 56.100 0.137 0.000 0.761 43 R CB -1.024 29.349 30.300 0.121 0.000 1.181 43 R HN 0.470 nan 8.270 nan 0.000 0.472 44 E N -1.971 118.307 120.200 0.129 0.000 2.489 44 E HA 0.054 4.404 4.350 0.000 0.000 0.208 44 E C 0.145 176.776 176.600 0.052 0.000 0.814 44 E CA 0.889 57.317 56.400 0.047 0.000 1.348 44 E CB 1.050 30.756 29.700 0.009 0.000 1.334 44 E HN 0.455 nan 8.360 nan 0.000 0.672 45 T N -0.849 113.763 114.554 0.097 0.000 2.864 45 T HA 0.651 5.001 4.350 0.000 0.000 0.299 45 T C -0.946 173.889 174.700 0.225 0.000 1.166 45 T CA -0.948 61.214 62.100 0.102 0.000 1.007 45 T CB 1.867 70.757 68.868 0.037 0.000 1.219 45 T HN 0.082 nan 8.240 nan 0.000 0.506 46 F N -1.356 118.523 119.950 -0.117 0.000 2.741 46 F HA 0.880 5.407 4.527 0.000 0.000 0.313 46 F C -1.069 174.749 175.800 0.031 0.000 1.153 46 F CA -0.878 57.080 58.000 -0.070 0.000 0.931 46 F CB 1.236 40.120 39.000 -0.193 0.000 1.335 46 F HN 1.055 nan 8.300 nan 0.000 0.460 47 S N 0.328 116.050 115.700 0.036 0.000 2.556 47 S HA 0.828 5.298 4.470 0.000 0.000 0.271 47 S C -1.672 172.877 174.600 -0.085 0.000 1.135 47 S CA -0.685 57.474 58.200 -0.069 0.000 0.858 47 S CB 1.228 64.441 63.200 0.022 0.000 1.114 47 S HN 1.073 nan 8.310 nan 0.000 0.468 48 c N 1.771 120.275 118.600 -0.160 0.000 2.561 48 c HA 0.839 5.409 4.570 0.000 0.000 0.319 48 c C -0.500 173.435 174.090 -0.257 0.000 1.198 48 c CA -0.411 55.880 56.329 -0.063 0.000 1.665 48 c CB 0.584 43.157 42.510 0.104 0.000 2.258 48 c HN 1.058 nan 8.230 nan 0.000 0.493 49 H N -0.251 118.929 119.070 0.182 0.000 2.747 49 H HA 0.673 5.229 4.556 0.000 0.000 0.371 49 H C -0.836 174.681 175.328 0.314 0.000 1.161 49 H CA -0.224 55.831 56.048 0.012 0.000 1.167 49 H CB 1.224 30.951 29.762 -0.059 0.000 1.732 49 H HN 0.852 nan 8.280 nan 0.000 0.544 50 W N -0.073 121.411 121.300 0.306 0.000 3.032 50 W HA 0.610 5.270 4.660 0.000 0.000 0.341 50 W C -0.866 175.718 176.519 0.108 0.000 1.202 50 W CA -1.342 56.116 57.345 0.189 0.000 1.132 50 W CB 0.124 29.608 29.460 0.041 0.000 1.465 50 W HN 0.618 nan 8.180 nan 0.000 0.576 51 T N -1.711 113.039 114.554 0.327 0.000 2.889 51 T HA 0.502 4.852 4.350 0.000 0.000 0.291 51 T C -0.392 174.448 174.700 0.233 0.000 0.995 51 T CA 0.073 62.288 62.100 0.191 0.000 1.092 51 T CB 0.675 69.621 68.868 0.130 0.000 0.954 51 T HN 0.789 nan 8.240 nan 0.000 0.506 52 D N 0.636 121.125 120.400 0.148 0.000 2.277 52 D HA 0.629 5.269 4.640 0.000 0.000 0.249 52 D C 0.191 176.542 176.300 0.086 0.000 1.134 52 D CA 0.063 54.145 54.000 0.138 0.000 0.863 52 D CB 0.192 41.046 40.800 0.090 0.000 1.143 52 D HN 1.189 nan 8.370 nan 0.000 0.458 64 I N 1.680 122.204 120.570 -0.077 0.000 2.359 64 I HA 0.429 4.599 4.170 0.000 0.000 0.294 64 I C 0.207 176.212 176.117 -0.186 0.000 0.987 64 I CA -0.283 60.930 61.300 -0.145 0.000 1.225 64 I CB 1.468 39.374 38.000 -0.157 0.000 1.366 64 I HN 0.261 nan 8.210 nan 0.000 0.466 65 Q N 4.894 124.572 119.800 -0.204 0.000 2.528 65 Q HA 0.636 4.976 4.340 0.000 0.000 0.289 65 Q C -1.550 174.257 176.000 -0.321 0.000 1.091 65 Q CA -0.920 54.769 55.803 -0.192 0.000 0.797 65 Q CB 3.103 31.740 28.738 -0.169 0.000 1.466 65 Q HN 0.365 nan 8.270 nan 0.000 0.436 66 L N 1.693 122.711 121.223 -0.340 0.000 2.409 66 L HA 0.603 4.943 4.340 0.000 0.000 0.272 66 L C -1.944 174.671 176.870 -0.425 0.000 0.980 66 L CA -0.284 54.411 54.840 -0.242 0.000 0.826 66 L CB 1.051 43.082 42.059 -0.047 0.000 1.268 66 L HN 0.624 nan 8.230 nan 0.000 0.407 67 F N 5.476 125.616 119.950 0.317 0.000 2.520 67 F HA 0.609 5.136 4.527 0.000 0.000 0.322 67 F C -0.188 176.055 175.800 0.739 0.000 1.103 67 F CA -0.564 57.692 58.000 0.427 0.000 0.926 67 F CB 1.797 40.944 39.000 0.245 0.000 1.154 67 F HN 0.479 nan 8.300 nan 0.000 0.453 68 Y N -0.608 120.124 120.300 0.720 0.000 2.609 68 Y HA 0.856 5.406 4.550 0.000 0.000 0.342 68 Y C -0.982 174.998 175.900 0.134 0.000 1.058 68 Y CA -1.353 57.049 58.100 0.504 0.000 1.055 68 Y CB 1.972 40.719 38.460 0.478 0.000 1.292 68 Y HN 0.601 nan 8.280 nan 0.000 0.476 69 T N 2.110 116.577 114.554 -0.145 0.000 2.982 69 T HA 0.590 4.940 4.350 0.000 0.000 0.321 69 T C -1.749 172.951 174.700 -0.000 0.000 1.229 69 T CA -0.987 60.911 62.100 -0.337 0.000 1.044 69 T CB 1.011 69.326 68.868 -0.922 0.000 1.184 69 T HN 1.074 nan 8.240 nan 0.000 0.477 70 R N 2.856 123.304 120.500 -0.086 0.000 2.750 70 R HA 0.562 4.902 4.340 0.000 0.000 0.281 70 R C -0.148 175.828 176.300 -0.540 0.000 0.972 70 R CA -1.134 54.689 56.100 -0.461 0.000 0.912 70 R CB 1.338 31.108 30.300 -0.883 0.000 1.187 70 R HN 0.531 nan 8.270 nan 0.000 0.464 71 R N 1.602 121.489 120.500 -1.021 0.000 4.860 71 R HA 0.017 4.357 4.340 0.000 0.000 0.191 71 R C 0.296 176.229 176.300 -0.611 0.000 1.936 71 R CA 0.819 56.178 56.100 -1.235 0.000 1.609 71 R CB -1.009 28.495 30.300 -1.327 0.000 1.392 71 R HN 0.872 nan 8.270 nan 0.000 0.844 72 N N 0.062 118.517 118.700 -0.408 0.000 2.230 72 N HA 0.118 4.858 4.740 0.000 0.000 0.202 72 N C 0.188 175.600 175.510 -0.164 0.000 1.119 72 N CA 0.761 53.672 53.050 -0.231 0.000 0.851 72 N CB 0.998 39.391 38.487 -0.157 0.000 0.990 72 N HN 0.513 nan 8.380 nan 0.000 0.497 73 T N -2.732 111.707 114.554 -0.192 0.000 3.709 73 T HA 0.578 4.928 4.350 0.000 0.000 0.378 73 T C 0.919 175.587 174.700 -0.053 0.000 1.352 73 T CA 0.638 62.685 62.100 -0.087 0.000 1.144 73 T CB -0.243 68.612 68.868 -0.022 0.000 1.289 73 T HN 0.536 nan 8.240 nan 0.000 0.476 74 Q N 0.976 120.770 119.800 -0.011 0.000 2.197 74 Q HA 0.232 4.572 4.340 0.000 0.000 0.207 74 Q C 1.483 177.689 176.000 0.344 0.000 0.984 74 Q CA 2.630 58.510 55.803 0.128 0.000 0.869 74 Q CB -1.191 27.591 28.738 0.073 0.000 0.906 74 Q HN 1.770 nan 8.270 nan 0.000 0.426 75 E N 0.733 121.042 120.200 0.181 0.000 2.148 75 E HA 0.322 4.672 4.350 0.000 0.000 0.308 75 E C 0.610 177.298 176.600 0.147 0.000 1.278 75 E CA 0.042 56.517 56.400 0.124 0.000 1.368 75 E CB -1.498 28.235 29.700 0.056 0.000 1.229 75 E HN 0.864 nan 8.360 nan 0.000 0.494 76 W N -0.753 120.462 121.300 -0.141 0.000 3.178 76 W HA -0.049 4.611 4.660 0.000 0.000 0.241 76 W C 1.286 177.611 176.519 -0.323 0.000 1.122 76 W CA 1.169 58.372 57.345 -0.237 0.000 1.595 76 W CB -1.000 28.308 29.460 -0.253 0.000 0.918 76 W HN 0.435 nan 8.180 nan 0.000 0.700 77 T N 1.223 115.104 114.554 -1.121 0.000 3.003 77 T HA -0.286 4.064 4.350 0.000 0.000 0.270 77 T C 1.475 175.973 174.700 -0.337 0.000 1.153 77 T CA 2.128 63.644 62.100 -0.974 0.000 1.089 77 T CB -0.473 67.942 68.868 -0.755 0.000 0.838 77 T HN 0.452 nan 8.240 nan 0.000 0.562 78 Q N -0.394 119.266 119.800 -0.233 0.000 2.126 78 Q HA 0.241 4.581 4.340 0.000 0.000 0.233 78 Q C 0.716 176.762 176.000 0.077 0.000 0.788 78 Q CA 0.627 56.468 55.803 0.064 0.000 0.968 78 Q CB -0.104 28.655 28.738 0.035 0.000 1.163 78 Q HN 0.649 nan 8.270 nan 0.000 0.471 79 E N 1.118 121.241 120.200 -0.129 0.000 2.368 79 E HA 0.307 4.657 4.350 0.000 0.000 0.283 79 E C -1.026 175.502 176.600 -0.120 0.000 1.476 79 E CA -0.676 55.685 56.400 -0.066 0.000 1.786 79 E CB -1.041 28.627 29.700 -0.052 0.000 1.518 79 E HN 0.330 nan 8.360 nan 0.000 0.456 80 W N 0.670 121.919 121.300 -0.085 0.000 2.209 80 W HA 0.398 5.058 4.660 0.000 0.000 0.344 80 W C 0.621 177.094 176.519 -0.077 0.000 1.285 80 W CA 0.218 57.510 57.345 -0.088 0.000 1.267 80 W CB 0.660 30.080 29.460 -0.067 0.000 1.167 80 W HN 0.161 nan 8.180 nan 0.000 0.574 81 K N 0.888 121.335 120.400 0.078 0.000 2.444 81 K HA 0.417 4.737 4.320 0.000 0.000 0.252 81 K C -1.084 175.682 176.600 0.277 0.000 0.993 81 K CA -1.185 55.131 56.287 0.048 0.000 0.847 81 K CB 1.887 34.248 32.500 -0.232 0.000 1.340 81 K HN 0.405 nan 8.250 nan 0.000 0.446 82 E N 0.344 120.722 120.200 0.297 0.000 2.222 82 E HA 0.210 4.560 4.350 0.000 0.000 0.272 82 E C -0.691 175.929 176.600 0.034 0.000 0.982 82 E CA -0.902 55.575 56.400 0.129 0.000 0.842 82 E CB 1.252 31.010 29.700 0.097 0.000 1.144 82 E HN 0.674 nan 8.360 nan 0.000 0.397 83 c N 6.942 125.390 118.600 -0.253 0.000 2.067 83 c HA -0.011 4.559 4.570 0.000 0.000 0.408 83 c C -0.890 172.822 174.090 -0.630 0.000 1.539 83 c CA -0.910 55.034 56.329 -0.641 0.000 1.434 83 c CB -0.238 41.494 42.510 -1.296 0.000 2.621 83 c HN 0.648 nan 8.230 nan 0.000 0.610 84 P HA -0.027 nan 4.420 nan 0.000 0.225 84 P C 0.021 177.062 177.300 -0.432 0.000 1.148 84 P CA 1.479 64.192 63.100 -0.645 0.000 0.779 84 P CB 0.077 31.016 31.700 -1.269 0.000 0.780 85 D N -1.566 118.537 120.400 -0.495 0.000 2.419 85 D HA 0.050 4.690 4.640 0.000 0.000 0.219 85 D C -0.604 175.545 176.300 -0.251 0.000 1.349 85 D CA -0.497 53.357 54.000 -0.242 0.000 0.964 85 D CB 0.274 41.003 40.800 -0.118 0.000 1.463 85 D HN -0.212 nan 8.370 nan 0.000 0.573 86 Y N 2.023 122.270 120.300 -0.088 0.000 2.490 86 Y HA 0.074 4.624 4.550 0.000 0.000 0.281 86 Y C 1.713 177.580 175.900 -0.055 0.000 1.174 86 Y CA 0.415 58.491 58.100 -0.040 0.000 1.295 86 Y CB 0.767 39.231 38.460 0.007 0.000 1.062 86 Y HN 0.396 nan 8.280 nan 0.000 0.522 87 V N -2.278 117.676 119.914 0.067 0.000 2.840 87 V HA -0.073 4.047 4.120 0.000 0.000 0.234 87 V C 1.957 178.012 176.094 -0.065 0.000 1.159 87 V CA 1.476 63.779 62.300 0.005 0.000 1.194 87 V CB -0.171 31.657 31.823 0.008 0.000 0.971 87 V HN 0.198 nan 8.190 nan 0.000 0.494 88 S N 1.638 117.275 115.700 -0.105 0.000 2.408 88 S HA -0.287 4.183 4.470 0.000 0.000 0.241 88 S C 1.723 176.159 174.600 -0.273 0.000 1.080 88 S CA 2.130 60.194 58.200 -0.226 0.000 1.109 88 S CB -0.782 62.198 63.200 -0.368 0.000 0.966 88 S HN 0.982 nan 8.310 nan 0.000 0.449 89 A N 0.900 123.585 122.820 -0.224 0.000 2.310 89 A HA 0.534 4.854 4.320 0.000 0.000 0.230 89 A C 1.093 178.668 177.584 -0.015 0.000 1.294 89 A CA 0.608 52.568 52.037 -0.129 0.000 0.898 89 A CB -1.173 17.780 19.000 -0.077 0.000 0.917 89 A HN 1.008 nan 8.150 nan 0.000 0.491 90 G N -0.647 108.116 108.800 -0.061 0.000 2.698 90 G HA2 -0.167 3.793 3.960 0.000 0.000 0.225 90 G HA3 -0.167 3.793 3.960 0.000 0.000 0.225 90 G C -0.294 174.571 174.900 -0.059 0.000 1.345 90 G CA -0.180 44.895 45.100 -0.041 0.000 0.871 90 G HN 0.601 nan 8.290 nan 0.000 0.540 91 E N 0.720 120.883 120.200 -0.062 0.000 2.414 91 E HA 0.231 4.581 4.350 0.000 0.000 0.263 91 E C 0.566 177.060 176.600 -0.176 0.000 1.000 91 E CA 0.300 56.649 56.400 -0.084 0.000 0.914 91 E CB 0.012 29.675 29.700 -0.062 0.000 0.948 91 E HN 0.561 nan 8.360 nan 0.000 0.444 92 N N 1.969 120.508 118.700 -0.268 0.000 2.714 92 N HA -0.200 4.540 4.740 0.000 0.000 0.253 92 N C -1.153 173.533 175.510 -1.374 0.000 1.024 92 N CA 1.347 53.950 53.050 -0.744 0.000 0.726 92 N CB -1.415 36.691 38.487 -0.636 0.000 0.908 92 N HN 0.503 nan 8.380 nan 0.000 0.542 93 S N -2.081 113.033 115.700 -0.976 0.000 2.720 93 S HA 0.757 5.227 4.470 0.000 0.000 0.287 93 S C -0.704 173.663 174.600 -0.387 0.000 1.168 93 S CA -0.619 57.051 58.200 -0.884 0.000 0.832 93 S CB 3.153 66.017 63.200 -0.561 0.000 1.166 93 S HN 0.475 nan 8.310 nan 0.000 0.493 94 c N 1.393 119.834 118.600 -0.263 0.000 2.608 94 c HA 0.774 5.344 4.570 0.000 0.000 0.325 94 c C -1.868 172.014 174.090 -0.347 0.000 1.147 94 c CA -0.455 55.721 56.329 -0.254 0.000 1.359 94 c CB 0.363 42.804 42.510 -0.115 0.000 1.912 94 c HN 0.919 nan 8.230 nan 0.000 0.466 95 Y N 4.917 124.856 120.300 -0.602 0.000 2.341 95 Y HA 0.739 5.289 4.550 0.000 0.000 0.338 95 Y C -1.355 174.132 175.900 -0.688 0.000 0.965 95 Y CA -1.077 56.725 58.100 -0.497 0.000 1.108 95 Y CB 0.863 39.152 38.460 -0.284 0.000 1.180 95 Y HN 0.637 nan 8.280 nan 0.000 0.458 96 F N 6.317 125.628 119.950 -1.064 0.000 2.375 96 F HA 0.324 4.851 4.527 0.000 0.000 0.361 96 F C 0.198 175.501 175.800 -0.828 0.000 1.117 96 F CA -0.970 56.512 58.000 -0.862 0.000 1.037 96 F CB 0.553 38.943 39.000 -1.018 0.000 1.192 96 F HN 0.617 nan 8.300 nan 0.000 0.452 97 N N 0.131 118.619 118.700 -0.353 0.000 2.328 97 N HA 0.103 4.843 4.740 0.000 0.000 0.277 97 N C 0.976 176.474 175.510 -0.021 0.000 1.286 97 N CA -0.194 52.726 53.050 -0.216 0.000 0.949 97 N CB -0.008 38.501 38.487 0.037 0.000 1.136 97 N HN 0.326 nan 8.380 nan 0.000 0.550 98 S N -1.041 114.643 115.700 -0.027 0.000 2.383 98 S HA -0.154 4.316 4.470 0.000 0.000 0.229 98 S C 1.688 176.233 174.600 -0.092 0.000 1.030 98 S CA 1.420 59.592 58.200 -0.048 0.000 1.002 98 S CB -0.682 62.477 63.200 -0.069 0.000 0.829 98 S HN 0.616 nan 8.310 nan 0.000 0.467 99 S N 0.662 116.239 115.700 -0.205 0.000 2.474 99 S HA 0.083 4.553 4.470 0.000 0.000 0.235 99 S C 0.809 175.099 174.600 -0.516 0.000 0.997 99 S CA 0.764 58.719 58.200 -0.407 0.000 0.949 99 S CB -0.233 62.599 63.200 -0.614 0.000 0.766 99 S HN 0.525 nan 8.310 nan 0.000 0.517 100 F N 1.234 121.233 119.950 0.081 0.000 2.661 100 F HA 0.301 4.828 4.527 0.000 0.000 0.306 100 F C 0.508 176.466 175.800 0.264 0.000 1.094 100 F CA -0.233 57.871 58.000 0.174 0.000 1.254 100 F CB 0.241 39.355 39.000 0.190 0.000 1.040 100 F HN -0.119 nan 8.300 nan 0.000 0.562 101 T N -0.082 114.647 114.554 0.292 0.000 2.792 101 T HA 0.596 4.946 4.350 0.000 0.000 0.280 101 T C -0.238 174.548 174.700 0.144 0.000 0.990 101 T CA -0.502 61.770 62.100 0.288 0.000 0.960 101 T CB 1.747 70.756 68.868 0.235 0.000 0.939 101 T HN -0.156 nan 8.240 nan 0.000 0.439 102 S N 2.580 118.386 115.700 0.178 0.000 2.548 102 S HA 0.656 5.126 4.470 0.000 0.000 0.286 102 S C -0.505 174.083 174.600 -0.020 0.000 1.098 102 S CA -0.829 57.408 58.200 0.061 0.000 0.930 102 S CB 0.980 64.218 63.200 0.063 0.000 1.070 102 S HN 0.488 nan 8.310 nan 0.000 0.480 103 I N 1.633 122.093 120.570 -0.182 0.000 2.664 103 I HA 0.340 4.510 4.170 0.000 0.000 0.308 103 I C 0.473 176.401 176.117 -0.314 0.000 0.984 103 I CA -0.378 60.631 61.300 -0.484 0.000 1.213 103 I CB 0.249 37.610 38.000 -1.065 0.000 1.379 103 I HN 0.957 nan 8.210 nan 0.000 0.501 104 W N 1.836 123.138 121.300 0.003 0.000 2.323 104 W HA -0.226 4.434 4.660 -0.000 0.000 0.261 104 W C -0.084 176.398 176.519 -0.061 0.000 1.029 104 W CA -0.069 57.259 57.345 -0.028 0.000 0.499 104 W CB -1.731 27.714 29.460 -0.025 0.000 2.045 104 W HN 0.327 nan 8.180 nan 0.000 1.374 105 I N 1.578 122.186 120.570 0.063 0.000 2.404 105 I HA 0.260 4.430 4.170 0.000 0.000 0.293 105 I C -1.705 174.338 176.117 -0.124 0.000 0.992 105 I CA -1.953 59.298 61.300 -0.081 0.000 1.149 105 I CB 1.918 39.826 38.000 -0.153 0.000 1.315 105 I HN -0.521 nan 8.210 nan 0.000 0.446 106 P HA 0.155 nan 4.420 nan 0.000 0.276 106 P C -1.507 175.608 177.300 -0.309 0.000 1.230 106 P CA 0.123 63.087 63.100 -0.227 0.000 0.776 106 P CB 0.263 31.817 31.700 -0.244 0.000 0.888 107 Y N 1.291 121.347 120.300 -0.406 0.000 2.393 107 Y HA 0.426 4.976 4.550 0.000 0.000 0.341 107 Y C 0.075 175.740 175.900 -0.392 0.000 0.988 107 Y CA -0.265 57.597 58.100 -0.397 0.000 1.078 107 Y CB 1.425 39.466 38.460 -0.697 0.000 1.203 107 Y HN 0.333 nan 8.280 nan 0.000 0.453 108 c N 4.949 123.597 118.600 0.079 0.000 2.417 108 c HA 0.721 5.291 4.570 0.000 0.000 0.324 108 c C -0.273 173.980 174.090 0.271 0.000 1.240 108 c CA -1.027 55.361 56.329 0.097 0.000 1.632 108 c CB 0.270 42.806 42.510 0.043 0.000 2.241 108 c HN 0.759 nan 8.230 nan 0.000 0.499 109 I N 3.401 124.219 120.570 0.413 0.000 2.686 109 I HA 0.497 4.667 4.170 0.000 0.000 0.295 109 I C -0.956 175.518 176.117 0.594 0.000 1.114 109 I CA -0.318 61.329 61.300 0.577 0.000 1.038 109 I CB 1.752 40.005 38.000 0.421 0.000 1.238 109 I HN 0.758 nan 8.210 nan 0.000 0.420 110 K N 6.191 126.960 120.400 0.616 0.000 2.464 110 K HA 0.641 4.961 4.320 0.000 0.000 0.253 110 K C -2.046 174.766 176.600 0.355 0.000 0.933 110 K CA -0.867 55.668 56.287 0.414 0.000 0.801 110 K CB 2.647 35.165 32.500 0.029 0.000 1.271 110 K HN 0.373 nan 8.250 nan 0.000 0.430 111 L N 2.224 123.525 121.223 0.129 0.000 2.307 111 L HA 0.478 4.818 4.340 0.000 0.000 0.284 111 L C -0.843 175.926 176.870 -0.168 0.000 1.023 111 L CA 0.253 54.959 54.840 -0.224 0.000 0.810 111 L CB 1.942 43.501 42.059 -0.833 0.000 1.231 111 L HN 0.935 nan 8.230 nan 0.000 0.423 112 T N 0.565 115.050 114.554 -0.116 0.000 2.829 112 T HA 0.567 4.917 4.350 0.000 0.000 0.280 112 T C -0.350 174.288 174.700 -0.103 0.000 0.999 112 T CA -0.660 61.405 62.100 -0.059 0.000 0.983 112 T CB 1.463 70.382 68.868 0.084 0.000 0.968 112 T HN 0.527 nan 8.240 nan 0.000 0.446 113 S N 3.058 118.702 115.700 -0.094 0.000 2.520 113 S HA 0.413 4.883 4.470 0.000 0.000 0.324 113 S C 0.223 174.792 174.600 -0.051 0.000 1.069 113 S CA -0.451 57.700 58.200 -0.082 0.000 1.121 113 S CB -0.671 62.480 63.200 -0.081 0.000 0.971 113 S HN 1.059 nan 8.310 nan 0.000 0.463 114 N N 3.550 122.228 118.700 -0.037 0.000 2.746 114 N HA -0.180 4.560 4.740 0.000 0.000 0.250 114 N C 0.803 176.297 175.510 -0.026 0.000 1.055 114 N CA 1.663 54.698 53.050 -0.026 0.000 0.699 114 N CB -1.272 37.198 38.487 -0.028 0.000 0.919 114 N HN 1.289 nan 8.380 nan 0.000 0.548 115 G N -2.083 106.709 108.800 -0.013 0.000 2.257 115 G HA2 -0.220 3.740 3.960 0.000 0.000 0.267 115 G HA3 -0.220 3.740 3.960 0.000 0.000 0.267 115 G C 0.517 175.378 174.900 -0.065 0.000 0.984 115 G CA 0.606 45.688 45.100 -0.031 0.000 0.626 115 G HN 1.209 nan 8.290 nan 0.000 0.540 116 G N 0.127 108.892 108.800 -0.059 0.000 2.325 116 G HA2 0.532 4.492 3.960 0.000 0.000 0.298 116 G HA3 0.532 4.492 3.960 0.000 0.000 0.298 116 G C 0.097 174.949 174.900 -0.080 0.000 1.134 116 G CA 0.561 45.617 45.100 -0.073 0.000 0.876 116 G HN 0.436 nan 8.290 nan 0.000 0.452 117 T N 1.791 116.288 114.554 -0.096 0.000 2.784 117 T HA 0.173 4.523 4.350 0.000 0.000 0.291 117 T C 1.655 176.308 174.700 -0.078 0.000 0.942 117 T CA 0.219 62.261 62.100 -0.096 0.000 1.161 117 T CB 1.016 69.812 68.868 -0.120 0.000 0.885 117 T HN 0.654 nan 8.240 nan 0.000 0.534 118 V N -0.243 119.616 119.914 -0.092 0.000 3.635 118 V HA 0.436 4.556 4.120 0.000 0.000 0.266 118 V C 0.371 176.421 176.094 -0.073 0.000 1.316 118 V CA 0.036 62.284 62.300 -0.086 0.000 1.060 118 V CB 0.330 32.084 31.823 -0.114 0.000 0.820 118 V HN 0.618 nan 8.190 nan 0.000 0.447 119 D N -0.548 119.807 120.400 -0.074 0.000 2.654 119 D HA 0.498 5.138 4.640 0.000 0.000 0.231 119 D C -1.526 174.887 176.300 0.189 0.000 1.239 119 D CA -0.228 53.782 54.000 0.017 0.000 0.790 119 D CB 2.936 43.659 40.800 -0.128 0.000 1.480 119 D HN 0.396 nan 8.370 nan 0.000 0.442 120 E N 1.410 121.794 120.200 0.307 0.000 2.390 120 E HA 0.572 4.922 4.350 0.000 0.000 0.277 120 E C -1.504 175.312 176.600 0.359 0.000 0.939 120 E CA -0.623 55.993 56.400 0.359 0.000 0.769 120 E CB 2.139 31.968 29.700 0.216 0.000 1.251 120 E HN 0.285 nan 8.360 nan 0.000 0.450 121 K N 1.266 121.864 120.400 0.330 0.000 2.568 121 K HA 0.546 4.867 4.320 0.000 0.000 0.273 121 K C -1.962 174.786 176.600 0.247 0.000 0.951 121 K CA -0.637 55.818 56.287 0.281 0.000 0.854 121 K CB 1.924 34.573 32.500 0.249 0.000 1.424 121 K HN 0.583 nan 8.250 nan 0.000 0.427 122 c N 2.671 121.402 118.600 0.217 0.000 2.609 122 c HA 0.826 5.396 4.570 0.000 0.000 0.313 122 c C -1.295 172.855 174.090 0.100 0.000 1.175 122 c CA -0.790 55.561 56.329 0.036 0.000 1.434 122 c CB 0.038 42.598 42.510 0.084 0.000 2.005 122 c HN 0.815 nan 8.230 nan 0.000 0.471 123 F N -0.204 119.791 119.950 0.074 0.000 3.122 123 F HA 0.780 5.307 4.527 0.000 0.000 0.325 123 F C -0.680 175.111 175.800 -0.014 0.000 1.162 123 F CA -0.849 57.152 58.000 0.002 0.000 0.876 123 F CB 0.565 39.525 39.000 -0.067 0.000 1.429 123 F HN 0.324 nan 8.300 nan 0.000 0.484 124 S N 0.217 116.032 115.700 0.192 0.000 2.526 124 S HA 0.500 4.970 4.470 0.000 0.000 0.293 124 S C 0.330 174.931 174.600 0.001 0.000 1.092 124 S CA -0.681 57.555 58.200 0.061 0.000 0.980 124 S CB 1.998 65.217 63.200 0.033 0.000 1.048 124 S HN 0.635 nan 8.310 nan 0.000 0.483 125 V N 2.339 122.123 119.914 -0.217 0.000 2.594 125 V HA -0.196 3.924 4.120 0.000 0.000 0.253 125 V C 2.263 178.187 176.094 -0.283 0.000 1.069 125 V CA 2.222 64.267 62.300 -0.425 0.000 1.082 125 V CB -0.756 30.693 31.823 -0.623 0.000 0.680 125 V HN 0.974 nan 8.190 nan 0.000 0.469 126 D N 0.145 120.397 120.400 -0.247 0.000 2.224 126 D HA -0.225 4.415 4.640 0.000 0.000 0.205 126 D C 1.702 177.928 176.300 -0.124 0.000 0.965 126 D CA 1.099 54.970 54.000 -0.214 0.000 0.852 126 D CB -0.175 40.489 40.800 -0.227 0.000 0.947 126 D HN 0.537 nan 8.370 nan 0.000 0.494 127 E N -0.285 119.865 120.200 -0.082 0.000 2.274 127 E HA -0.030 4.320 4.350 0.000 0.000 0.194 127 E C 1.187 177.736 176.600 -0.084 0.000 0.996 127 E CA 0.153 56.524 56.400 -0.047 0.000 0.840 127 E CB 0.206 29.915 29.700 0.015 0.000 0.772 127 E HN 0.200 nan 8.360 nan 0.000 0.491 128 I N 0.613 121.099 120.570 -0.140 0.000 3.927 128 I HA 0.028 4.198 4.170 0.000 0.000 0.332 128 I C -0.345 175.684 176.117 -0.147 0.000 1.485 128 I CA -0.085 61.110 61.300 -0.176 0.000 1.131 128 I CB 0.720 38.530 38.000 -0.318 0.000 1.092 128 I HN -0.269 nan 8.210 nan 0.000 0.410 129 V N 1.949 121.784 119.914 -0.131 0.000 2.740 129 V HA 0.165 4.285 4.120 0.000 0.000 0.303 129 V C 0.201 176.239 176.094 -0.094 0.000 1.054 129 V CA 0.115 62.350 62.300 -0.108 0.000 1.106 129 V CB 0.889 32.642 31.823 -0.118 0.000 0.957 129 V HN 0.411 nan 8.190 nan 0.000 0.486 130 Q N 5.166 124.925 119.800 -0.068 0.000 2.795 130 Q HA 0.300 4.640 4.340 0.000 0.000 0.220 130 Q C -2.872 173.107 176.000 -0.036 0.000 0.795 130 Q CA -1.270 54.497 55.803 -0.060 0.000 0.875 130 Q CB 2.604 31.312 28.738 -0.050 0.000 1.467 130 Q HN 0.534 nan 8.270 nan 0.000 0.449 131 P HA 0.143 nan 4.420 nan 0.000 0.274 131 P C -0.408 176.891 177.300 -0.000 0.000 1.246 131 P CA -0.164 62.929 63.100 -0.011 0.000 0.795 131 P CB 0.777 32.466 31.700 -0.018 0.000 1.006 132 D N 0.791 121.204 120.400 0.021 0.000 2.372 132 D HA 0.206 4.846 4.640 0.000 0.000 0.243 132 D C -2.032 174.284 176.300 0.026 0.000 1.297 132 D CA -0.835 53.178 54.000 0.023 0.000 0.958 132 D CB -0.893 39.930 40.800 0.040 0.000 1.114 132 D HN 0.261 nan 8.370 nan 0.000 0.496 133 P HA 0.345 nan 4.420 nan 0.000 0.283 133 P C -2.615 174.715 177.300 0.049 0.000 1.271 133 P CA -1.381 61.729 63.100 0.016 0.000 0.841 133 P CB 0.505 32.204 31.700 -0.002 0.000 1.122 134 P HA 0.152 nan 4.420 nan 0.000 0.272 134 P C -0.441 176.893 177.300 0.056 0.000 1.230 134 P CA 0.399 63.530 63.100 0.053 0.000 0.788 134 P CB 0.282 31.876 31.700 -0.176 0.000 0.949 135 I N 0.004 120.639 120.570 0.109 0.000 3.023 135 I HA 0.443 4.613 4.170 0.000 0.000 0.312 135 I C 0.696 176.890 176.117 0.127 0.000 1.056 135 I CA -1.320 60.039 61.300 0.099 0.000 1.033 135 I CB 0.484 38.538 38.000 0.090 0.000 1.233 135 I HN 0.556 nan 8.210 nan 0.000 0.462 136 A N 3.090 125.972 122.820 0.103 0.000 2.783 136 A HA -0.162 4.158 4.320 0.000 0.000 0.292 136 A C 0.212 177.880 177.584 0.141 0.000 1.495 136 A CA 0.227 52.327 52.037 0.104 0.000 0.787 136 A CB -2.045 17.005 19.000 0.084 0.000 1.017 136 A HN 0.498 nan 8.150 nan 0.000 0.516 137 L N 0.250 121.565 121.223 0.153 0.000 2.499 137 L HA 0.244 4.584 4.340 0.000 0.000 0.273 137 L C 0.747 177.727 176.870 0.183 0.000 1.195 137 L CA 1.778 56.734 54.840 0.193 0.000 0.882 137 L CB -0.289 41.849 42.059 0.132 0.000 1.133 137 L HN 0.962 nan 8.230 nan 0.000 0.483 138 N N 3.301 122.126 118.700 0.209 0.000 2.825 138 N HA 0.678 5.418 4.740 0.000 0.000 0.253 138 N C -1.467 174.201 175.510 0.264 0.000 1.426 138 N CA -0.985 52.178 53.050 0.188 0.000 0.851 138 N CB 1.799 40.325 38.487 0.065 0.000 1.470 138 N HN 0.524 nan 8.380 nan 0.000 0.517 139 W N -0.455 120.863 121.300 0.031 0.000 3.217 139 W HA 0.672 5.332 4.660 -0.000 0.000 0.323 139 W C -2.085 174.433 176.519 -0.000 0.000 1.216 139 W CA -0.776 56.575 57.345 0.010 0.000 1.194 139 W CB 1.061 30.527 29.460 0.010 0.000 1.397 139 W HN 0.490 nan 8.180 nan 0.000 0.537 140 T N 3.496 118.038 114.554 -0.021 0.000 2.876 140 T HA 0.391 4.741 4.350 0.000 0.000 0.289 140 T C -0.695 174.044 174.700 0.064 0.000 1.014 140 T CA -0.643 61.342 62.100 -0.190 0.000 0.986 140 T CB 2.256 71.058 68.868 -0.110 0.000 1.021 140 T HN 0.415 nan 8.240 nan 0.000 0.458 141 L N 3.409 124.635 121.223 0.005 0.000 2.416 141 L HA 0.372 4.712 4.340 0.000 0.000 0.272 141 L C 0.422 177.351 176.870 0.098 0.000 1.161 141 L CA 0.289 55.244 54.840 0.192 0.000 0.845 141 L CB 0.054 42.212 42.059 0.165 0.000 1.119 141 L HN 0.730 nan 8.230 nan 0.000 0.464 142 L N 3.047 124.336 121.223 0.111 0.000 2.453 142 L HA 0.296 4.636 4.340 0.000 0.000 0.190 142 L C 0.254 177.169 176.870 0.075 0.000 1.093 142 L CA 0.096 54.981 54.840 0.076 0.000 0.834 142 L CB 0.179 42.285 42.059 0.079 0.000 1.090 142 L HN 0.689 nan 8.230 nan 0.000 0.489 143 N N -1.805 116.949 118.700 0.090 0.000 2.455 143 N HA 0.552 5.292 4.740 0.000 0.000 0.278 143 N C -1.491 174.071 175.510 0.087 0.000 1.291 143 N CA -0.515 52.583 53.050 0.079 0.000 0.780 143 N CB 3.158 41.691 38.487 0.076 0.000 1.520 143 N HN -0.288 nan 8.380 nan 0.000 0.486 144 V N 0.710 120.669 119.914 0.075 0.000 2.612 144 V HA 0.354 4.474 4.120 0.000 0.000 0.301 144 V C -0.302 175.833 176.094 0.069 0.000 1.059 144 V CA -0.752 61.595 62.300 0.078 0.000 0.886 144 V CB 1.489 33.353 31.823 0.069 0.000 1.007 144 V HN 0.734 nan 8.190 nan 0.000 0.426 145 S N 3.637 119.388 115.700 0.084 0.000 2.593 145 S HA 0.409 4.879 4.470 0.000 0.000 0.269 145 S C 1.011 175.645 174.600 0.057 0.000 1.334 145 S CA -0.444 57.802 58.200 0.077 0.000 1.015 145 S CB 0.693 63.963 63.200 0.117 0.000 0.912 145 S HN 0.626 nan 8.310 nan 0.000 0.541 146 L N 2.689 123.939 121.223 0.046 0.000 2.552 146 L HA 0.028 4.368 4.340 0.000 0.000 0.227 146 L C 2.338 179.227 176.870 0.031 0.000 1.146 146 L CA 0.910 55.770 54.840 0.034 0.000 0.858 146 L CB -0.944 41.131 42.059 0.027 0.000 0.969 146 L HN 0.860 nan 8.230 nan 0.000 0.451 147 T N -3.831 110.746 114.554 0.039 0.000 3.118 147 T HA 0.083 4.433 4.350 0.000 0.000 0.260 147 T C 1.628 176.335 174.700 0.011 0.000 1.139 147 T CA 0.560 62.677 62.100 0.029 0.000 1.085 147 T CB 0.149 69.045 68.868 0.046 0.000 0.934 147 T HN 0.449 nan 8.240 nan 0.000 0.518 148 G N 1.319 110.129 108.800 0.016 0.000 2.168 148 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 148 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 148 G C 0.683 175.567 174.900 -0.027 0.000 0.977 148 G CA 0.576 45.679 45.100 0.005 0.000 0.659 148 G HN 0.622 nan 8.290 nan 0.000 0.533 149 I N -0.673 119.857 120.570 -0.067 0.000 2.927 149 I HA 0.249 4.419 4.170 0.000 0.000 0.268 149 I C 1.068 176.988 176.117 -0.329 0.000 1.153 149 I CA 0.230 61.394 61.300 -0.226 0.000 1.459 149 I CB 0.003 37.795 38.000 -0.346 0.000 1.149 149 I HN 0.136 nan 8.210 nan 0.000 0.443 150 H N 0.838 119.934 119.070 0.042 0.000 2.679 150 H HA 0.778 5.334 4.556 0.000 0.000 0.367 150 H C -0.873 174.480 175.328 0.043 0.000 1.162 150 H CA -0.755 55.319 56.048 0.043 0.000 1.181 150 H CB 2.280 32.065 29.762 0.038 0.000 1.693 150 H HN 0.106 nan 8.280 nan 0.000 0.538 151 A N 1.972 124.898 122.820 0.177 0.000 2.549 151 A HA 0.438 4.758 4.320 0.000 0.000 0.297 151 A C -1.319 176.316 177.584 0.085 0.000 1.061 151 A CA -0.873 51.234 52.037 0.117 0.000 0.690 151 A CB 1.632 20.693 19.000 0.101 0.000 1.287 151 A HN 0.586 nan 8.150 nan 0.000 0.402 152 D N 1.336 121.793 120.400 0.095 0.000 2.185 152 D HA 0.638 5.278 4.640 0.000 0.000 0.247 152 D C -0.044 176.292 176.300 0.061 0.000 1.027 152 D CA 0.176 54.228 54.000 0.085 0.000 0.861 152 D CB 1.830 42.745 40.800 0.191 0.000 1.202 152 D HN 0.685 nan 8.370 nan 0.000 0.453 153 I N -1.639 118.923 120.570 -0.013 0.000 2.957 153 I HA 0.631 4.801 4.170 0.000 0.000 0.310 153 I C -0.858 175.263 176.117 0.006 0.000 1.063 153 I CA -1.155 60.191 61.300 0.076 0.000 1.033 153 I CB 2.144 40.199 38.000 0.091 0.000 1.230 153 I HN -0.055 nan 8.210 nan 0.000 0.447 154 Q N 3.082 122.935 119.800 0.087 0.000 2.357 154 Q HA 0.525 4.865 4.340 0.000 0.000 0.266 154 Q C -1.823 174.228 176.000 0.086 0.000 1.021 154 Q CA -0.556 55.260 55.803 0.021 0.000 0.784 154 Q CB 1.662 30.404 28.738 0.006 0.000 1.243 154 Q HN 0.651 nan 8.270 nan 0.000 0.465 155 V N 3.228 123.183 119.914 0.069 0.000 2.439 155 V HA 0.962 5.082 4.120 0.000 0.000 0.282 155 V C 0.392 176.556 176.094 0.117 0.000 1.039 155 V CA 0.104 62.510 62.300 0.178 0.000 0.913 155 V CB 0.856 32.816 31.823 0.227 0.000 0.983 155 V HN 0.831 nan 8.190 nan 0.000 0.460 156 R N 2.755 123.335 120.500 0.133 0.000 2.836 156 R HA 0.923 5.263 4.340 0.000 0.000 0.269 156 R C -1.242 175.153 176.300 0.159 0.000 1.010 156 R CA -0.246 55.772 56.100 -0.137 0.000 0.930 156 R CB 1.739 31.929 30.300 -0.184 0.000 1.218 156 R HN 1.145 nan 8.270 nan 0.000 0.473 157 W N -1.232 120.009 121.300 -0.098 0.000 2.894 157 W HA 0.738 5.398 4.660 -0.000 0.000 0.424 157 W C -1.019 175.438 176.519 -0.103 0.000 1.072 157 W CA -0.707 56.580 57.345 -0.097 0.000 1.194 157 W CB 0.936 30.314 29.460 -0.136 0.000 1.471 157 W HN 0.765 nan 8.180 nan 0.000 0.608 158 E N 0.753 121.125 120.200 0.287 0.000 2.314 158 E HA 0.576 4.926 4.350 0.000 0.000 0.272 158 E C -0.506 176.251 176.600 0.262 0.000 0.884 158 E CA -1.119 55.383 56.400 0.170 0.000 0.753 158 E CB 2.465 32.228 29.700 0.105 0.000 1.213 158 E HN 0.658 nan 8.360 nan 0.000 0.432 159 A N 3.275 126.247 122.820 0.254 0.000 2.386 159 A HA 0.337 4.657 4.320 0.000 0.000 0.246 159 A C -2.229 175.476 177.584 0.202 0.000 1.089 159 A CA -0.950 51.275 52.037 0.313 0.000 0.790 159 A CB -0.425 18.774 19.000 0.331 0.000 1.042 159 A HN 0.320 nan 8.150 nan 0.000 0.497 160 P HA 0.175 nan 4.420 nan 0.000 0.262 160 P C 1.170 178.533 177.300 0.106 0.000 1.182 160 P CA 0.863 64.036 63.100 0.122 0.000 0.761 160 P CB 0.336 32.100 31.700 0.106 0.000 0.795 161 R N 4.007 124.558 120.500 0.085 0.000 2.200 161 R HA -0.191 4.149 4.340 0.000 0.000 0.234 161 R C 1.244 177.586 176.300 0.070 0.000 1.127 161 R CA 2.143 58.287 56.100 0.073 0.000 0.989 161 R CB -1.693 28.642 30.300 0.059 0.000 0.869 161 R HN 0.722 nan 8.270 nan 0.000 0.459 162 N N -0.160 118.584 118.700 0.072 0.000 2.353 162 N HA 0.226 4.966 4.740 0.000 0.000 0.185 162 N C 0.493 176.054 175.510 0.086 0.000 1.098 162 N CA 0.556 53.650 53.050 0.073 0.000 0.872 162 N CB -0.063 38.466 38.487 0.070 0.000 0.970 162 N HN 0.520 nan 8.380 nan 0.000 0.467 163 A N 0.745 123.621 122.820 0.093 0.000 2.409 163 A HA 0.207 4.527 4.320 0.000 0.000 0.262 163 A C -0.456 177.196 177.584 0.112 0.000 1.113 163 A CA -0.373 51.726 52.037 0.103 0.000 0.790 163 A CB -0.001 19.055 19.000 0.094 0.000 1.046 163 A HN 0.228 nan 8.150 nan 0.000 0.496 164 D N 2.861 123.348 120.400 0.144 0.000 2.631 164 D HA 0.214 4.854 4.640 0.000 0.000 0.227 164 D C 1.080 177.465 176.300 0.142 0.000 1.146 164 D CA -0.183 53.906 54.000 0.149 0.000 1.009 164 D CB -0.369 40.545 40.800 0.190 0.000 1.057 164 D HN 0.478 nan 8.370 nan 0.000 0.509 165 I N -1.101 119.533 120.570 0.107 0.000 2.716 165 I HA -0.061 4.109 4.170 0.000 0.000 0.259 165 I C 1.332 177.498 176.117 0.082 0.000 1.172 165 I CA 0.220 61.572 61.300 0.088 0.000 1.478 165 I CB -0.073 37.981 38.000 0.090 0.000 1.104 165 I HN 0.049 nan 8.210 nan 0.000 0.439 166 Q N 2.362 122.211 119.800 0.081 0.000 2.050 166 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 166 Q C 1.329 177.371 176.000 0.070 0.000 0.980 166 Q CA 1.606 57.450 55.803 0.067 0.000 0.840 166 Q CB -0.241 28.531 28.738 0.058 0.000 0.898 166 Q HN 0.540 nan 8.270 nan 0.000 0.424 167 K N -0.560 119.894 120.400 0.090 0.000 2.570 167 K HA 0.283 4.603 4.320 0.000 0.000 0.210 167 K C 0.388 177.068 176.600 0.133 0.000 1.048 167 K CA 0.380 56.727 56.287 0.098 0.000 1.167 167 K CB 0.498 33.055 32.500 0.094 0.000 0.892 167 K HN 0.343 nan 8.250 nan 0.000 0.480 168 G N 1.125 109.993 108.800 0.114 0.000 2.196 168 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 168 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 168 G C 0.588 175.563 174.900 0.125 0.000 0.975 168 G CA 0.383 45.543 45.100 0.100 0.000 0.648 168 G HN 0.678 nan 8.290 nan 0.000 0.538 169 W N 0.137 121.450 121.300 0.021 0.000 2.525 169 W HA 0.390 5.050 4.660 0.000 0.000 0.259 169 W C 0.713 177.235 176.519 0.006 0.000 1.253 169 W CA 0.928 58.283 57.345 0.017 0.000 1.262 169 W CB 0.049 29.512 29.460 0.006 0.000 1.122 169 W HN 0.257 nan 8.180 nan 0.000 0.607 170 M N 0.302 119.889 119.600 -0.021 0.000 2.484 170 M HA 0.272 4.752 4.480 0.000 0.000 0.289 170 M C -1.507 174.760 176.300 -0.055 0.000 1.206 170 M CA -0.567 54.678 55.300 -0.092 0.000 0.892 170 M CB 2.823 35.418 32.600 -0.008 0.000 1.712 170 M HN -0.511 nan 8.290 nan 0.000 0.462 171 V N 4.506 124.365 119.914 -0.091 0.000 2.488 171 V HA 0.503 4.623 4.120 0.000 0.000 0.293 171 V C -0.741 175.286 176.094 -0.112 0.000 1.027 171 V CA -0.575 61.682 62.300 -0.073 0.000 0.862 171 V CB 1.917 33.699 31.823 -0.069 0.000 1.008 171 V HN 0.706 nan 8.190 nan 0.000 0.428 172 L N 4.486 125.631 121.223 -0.129 0.000 2.334 172 L HA 0.797 5.137 4.340 0.000 0.000 0.270 172 L C 0.044 176.692 176.870 -0.371 0.000 1.018 172 L CA -0.583 54.094 54.840 -0.271 0.000 0.811 172 L CB 1.878 43.732 42.059 -0.341 0.000 1.271 172 L HN 0.794 nan 8.230 nan 0.000 0.443 173 E N 0.470 120.397 120.200 -0.455 0.000 2.343 173 E HA 0.555 4.905 4.350 0.000 0.000 0.270 173 E C -1.866 174.469 176.600 -0.443 0.000 0.895 173 E CA -0.814 55.392 56.400 -0.324 0.000 0.767 173 E CB 1.942 31.572 29.700 -0.116 0.000 1.248 173 E HN 0.387 nan 8.360 nan 0.000 0.440 174 Y N -0.003 120.417 120.300 0.201 0.000 2.562 174 Y HA 0.415 4.965 4.550 -0.000 0.000 0.343 174 Y C -0.269 175.720 175.900 0.149 0.000 1.025 174 Y CA -1.035 57.169 58.100 0.174 0.000 1.082 174 Y CB 2.216 40.791 38.460 0.193 0.000 1.264 174 Y HN 0.633 nan 8.280 nan 0.000 0.478 175 E N 2.505 122.810 120.200 0.176 0.000 2.191 175 E HA 0.495 4.845 4.350 0.000 0.000 0.263 175 E C -1.941 174.652 176.600 -0.012 0.000 0.881 175 E CA -0.723 55.703 56.400 0.043 0.000 0.757 175 E CB 1.476 31.038 29.700 -0.230 0.000 1.147 175 E HN 0.706 nan 8.360 nan 0.000 0.414 176 L N 3.913 125.157 121.223 0.036 0.000 2.317 176 L HA 0.475 4.815 4.340 0.000 0.000 0.281 176 L C -1.080 175.843 176.870 0.088 0.000 1.024 176 L CA -0.305 54.537 54.840 0.004 0.000 0.810 176 L CB 1.274 43.364 42.059 0.050 0.000 1.240 176 L HN 0.643 nan 8.230 nan 0.000 0.427 177 Q N 4.021 123.859 119.800 0.064 0.000 2.372 177 Q HA 0.505 4.845 4.340 0.000 0.000 0.273 177 Q C -1.933 174.271 176.000 0.339 0.000 1.078 177 Q CA -0.707 55.161 55.803 0.109 0.000 0.806 177 Q CB 2.868 31.501 28.738 -0.176 0.000 1.332 177 Q HN 0.624 nan 8.270 nan 0.000 0.435 178 Y N -0.849 119.628 120.300 0.294 0.000 2.581 178 Y HA 0.722 5.272 4.550 -0.001 0.000 0.337 178 Y C -1.455 174.521 175.900 0.127 0.000 1.108 178 Y CA -1.117 57.131 58.100 0.246 0.000 1.033 178 Y CB 1.397 39.886 38.460 0.050 0.000 1.318 178 Y HN 0.648 nan 8.280 nan 0.000 0.459 179 K N 0.233 120.618 120.400 -0.025 0.000 2.672 179 K HA 0.464 4.784 4.320 0.000 0.000 0.295 179 K C -1.714 174.850 176.600 -0.059 0.000 1.042 179 K CA -1.043 55.130 56.287 -0.190 0.000 0.869 179 K CB 1.904 34.031 32.500 -0.622 0.000 1.541 179 K HN 0.754 nan 8.250 nan 0.000 0.396 180 E N 0.724 120.839 120.200 -0.142 0.000 2.366 180 E HA 0.042 4.392 4.350 0.000 0.000 0.266 180 E C 1.056 177.460 176.600 -0.325 0.000 1.051 180 E CA -0.145 56.032 56.400 -0.371 0.000 0.884 180 E CB 1.381 30.855 29.700 -0.376 0.000 1.006 180 E HN 0.492 nan 8.360 nan 0.000 0.417 181 V N 0.214 119.968 119.914 -0.267 0.000 3.140 181 V HA -0.182 3.938 4.120 0.000 0.000 0.269 181 V C 0.522 176.512 176.094 -0.174 0.000 1.149 181 V CA 1.356 63.553 62.300 -0.172 0.000 1.162 181 V CB -0.439 31.346 31.823 -0.062 0.000 0.756 181 V HN 0.504 nan 8.190 nan 0.000 0.523 182 N N -0.100 118.483 118.700 -0.195 0.000 2.187 182 N HA 0.229 4.969 4.740 0.000 0.000 0.212 182 N C 0.153 175.567 175.510 -0.161 0.000 1.152 182 N CA 0.025 52.983 53.050 -0.154 0.000 0.872 182 N CB 0.518 38.927 38.487 -0.130 0.000 1.025 182 N HN 0.682 nan 8.380 nan 0.000 0.514 183 E N 0.081 120.152 120.200 -0.214 0.000 2.266 183 E HA 0.139 4.489 4.350 0.000 0.000 0.277 183 E C 0.785 177.247 176.600 -0.231 0.000 1.018 183 E CA -0.144 56.133 56.400 -0.206 0.000 0.840 183 E CB 1.328 30.888 29.700 -0.232 0.000 1.082 183 E HN 0.189 nan 8.360 nan 0.000 0.395 184 T N 0.036 114.496 114.554 -0.158 0.000 2.851 184 T HA -0.096 4.254 4.350 0.000 0.000 0.262 184 T C 0.920 175.539 174.700 -0.135 0.000 1.043 184 T CA 0.545 62.571 62.100 -0.123 0.000 1.140 184 T CB 0.024 68.856 68.868 -0.060 0.000 0.872 184 T HN 0.263 nan 8.240 nan 0.000 0.446 185 K N 0.693 121.019 120.400 -0.124 0.000 2.118 185 K HA 0.232 4.552 4.320 0.000 0.000 0.264 185 K C -1.538 174.970 176.600 -0.153 0.000 1.000 185 K CA -0.891 55.359 56.287 -0.061 0.000 0.929 185 K CB 0.794 33.280 32.500 -0.023 0.000 1.021 185 K HN 0.435 nan 8.250 nan 0.000 0.463 186 W N 1.668 122.886 121.300 -0.136 0.000 2.496 186 W HA 0.390 5.050 4.660 -0.000 0.000 0.327 186 W C 0.018 176.397 176.519 -0.234 0.000 1.086 186 W CA -0.619 56.607 57.345 -0.197 0.000 1.222 186 W CB 1.364 30.702 29.460 -0.203 0.000 1.304 186 W HN 0.347 nan 8.180 nan 0.000 0.547 187 K N 4.308 124.618 120.400 -0.149 0.000 2.201 187 K HA 0.531 4.851 4.320 0.000 0.000 0.278 187 K C -0.156 176.355 176.600 -0.150 0.000 1.027 187 K CA -0.652 55.468 56.287 -0.278 0.000 0.909 187 K CB 0.996 33.075 32.500 -0.702 0.000 1.062 187 K HN 0.451 nan 8.250 nan 0.000 0.465 188 M N 1.424 121.010 119.600 -0.023 0.000 2.456 188 M HA 0.492 4.972 4.480 0.000 0.000 0.324 188 M C -0.923 175.433 176.300 0.093 0.000 1.124 188 M CA -0.806 54.521 55.300 0.044 0.000 0.959 188 M CB 1.743 34.358 32.600 0.025 0.000 1.692 188 M HN 0.392 nan 8.290 nan 0.000 0.444 189 M N 1.385 121.065 119.600 0.134 0.000 2.478 189 M HA 0.404 4.884 4.480 0.000 0.000 0.327 189 M C 0.162 176.536 176.300 0.123 0.000 1.187 189 M CA -0.196 55.192 55.300 0.146 0.000 1.022 189 M CB 1.644 34.348 32.600 0.173 0.000 1.629 189 M HN 0.962 nan 8.290 nan 0.000 0.461 190 D N 2.476 122.946 120.400 0.116 0.000 2.449 190 D HA 0.209 4.849 4.640 0.000 0.000 0.236 190 D C -2.497 173.882 176.300 0.132 0.000 1.149 190 D CA -1.181 52.884 54.000 0.110 0.000 0.878 190 D CB -0.751 40.106 40.800 0.095 0.000 1.198 190 D HN 0.356 nan 8.370 nan 0.000 0.446 191 P HA 0.077 nan 4.420 nan 0.000 0.257 191 P C -0.685 176.716 177.300 0.169 0.000 1.153 191 P CA 0.278 63.475 63.100 0.162 0.000 0.762 191 P CB 0.105 31.879 31.700 0.123 0.000 0.743 192 I N 4.025 124.740 120.570 0.242 0.000 2.385 192 I HA 0.112 4.282 4.170 0.000 0.000 0.294 192 I C 1.130 177.432 176.117 0.309 0.000 0.988 192 I CA -0.044 61.427 61.300 0.286 0.000 1.265 192 I CB 1.196 39.443 38.000 0.411 0.000 1.388 192 I HN 0.199 nan 8.210 nan 0.000 0.480 193 L N 3.844 125.200 121.223 0.222 0.000 2.640 193 L HA 0.238 4.578 4.340 0.000 0.000 0.230 193 L C 0.818 177.827 176.870 0.232 0.000 1.123 193 L CA 0.537 55.488 54.840 0.184 0.000 0.900 193 L CB -0.145 41.970 42.059 0.093 0.000 1.146 193 L HN 0.728 nan 8.230 nan 0.000 0.484 194 T N -2.213 112.484 114.554 0.239 0.000 2.905 194 T HA 0.339 4.689 4.350 0.000 0.000 0.283 194 T C 0.875 175.558 174.700 -0.029 0.000 1.031 194 T CA 0.054 62.218 62.100 0.107 0.000 1.002 194 T CB 1.409 70.269 68.868 -0.014 0.000 1.200 194 T HN 0.106 nan 8.240 nan 0.000 0.560 195 T N -0.031 114.301 114.554 -0.370 0.000 3.273 195 T HA 0.466 4.817 4.350 0.000 0.000 0.254 195 T C 0.219 173.976 174.700 -1.571 0.000 1.002 195 T CA -0.028 61.401 62.100 -1.118 0.000 0.913 195 T CB -0.897 67.533 68.868 -0.731 0.000 1.056 195 T HN 0.786 nan 8.240 nan 0.000 0.576 196 S N -0.581 114.466 115.700 -1.088 0.000 2.565 196 S HA 0.765 5.235 4.470 0.000 0.000 0.269 196 S C -1.440 172.906 174.600 -0.423 0.000 1.153 196 S CA -0.725 57.004 58.200 -0.785 0.000 0.835 196 S CB 2.090 65.037 63.200 -0.422 0.000 1.122 196 S HN 0.693 nan 8.310 nan 0.000 0.462 197 V N 1.427 121.210 119.914 -0.219 0.000 3.106 197 V HA 0.681 4.801 4.120 0.000 0.000 0.280 197 V C -3.198 172.831 176.094 -0.108 0.000 1.525 197 V CA -1.417 60.834 62.300 -0.082 0.000 0.999 197 V CB 2.715 34.581 31.823 0.073 0.000 1.186 197 V HN 0.912 nan 8.190 nan 0.000 0.448 198 P HA 0.462 nan 4.420 nan 0.000 0.301 198 P C -1.104 175.832 177.300 -0.607 0.000 1.338 198 P CA -0.331 62.546 63.100 -0.373 0.000 0.834 198 P CB 1.595 33.035 31.700 -0.435 0.000 0.967 199 V N 3.739 123.344 119.914 -0.516 0.000 2.472 199 V HA 0.577 4.697 4.120 0.000 0.000 0.290 199 V C -1.332 174.453 176.094 -0.514 0.000 1.037 199 V CA -0.512 61.440 62.300 -0.579 0.000 0.908 199 V CB 0.398 31.758 31.823 -0.772 0.000 0.985 199 V HN 0.282 nan 8.190 nan 0.000 0.454 200 Y N 2.238 122.441 120.300 -0.162 0.000 2.457 200 Y HA 0.632 5.184 4.550 0.003 0.000 0.333 200 Y C 1.249 177.085 175.900 -0.106 0.000 1.119 200 Y CA -0.362 57.673 58.100 -0.109 0.000 1.143 200 Y CB 1.755 40.179 38.460 -0.061 0.000 1.230 200 Y HN 0.916 nan 8.280 nan 0.000 0.469 201 S N 0.809 116.571 115.700 0.103 0.000 3.783 201 S HA -0.159 4.311 4.470 0.000 0.000 0.360 201 S C -0.618 174.053 174.600 0.118 0.000 1.006 201 S CA -0.186 58.036 58.200 0.038 0.000 1.115 201 S CB -1.477 61.660 63.200 -0.104 0.000 0.893 201 S HN 0.433 nan 8.310 nan 0.000 0.475 202 L N 1.908 123.134 121.223 0.004 0.000 2.319 202 L HA 0.313 4.653 4.340 0.000 0.000 0.280 202 L C 0.817 177.772 176.870 0.141 0.000 1.099 202 L CA 0.595 55.353 54.840 -0.136 0.000 0.828 202 L CB 0.495 42.275 42.059 -0.465 0.000 1.150 202 L HN 0.165 nan 8.230 nan 0.000 0.442 203 K N 2.986 123.557 120.400 0.285 0.000 2.416 203 K HA 0.091 4.411 4.320 0.000 0.000 0.283 203 K C 1.051 177.754 176.600 0.171 0.000 1.037 203 K CA -0.328 56.055 56.287 0.160 0.000 0.995 203 K CB 0.979 33.555 32.500 0.127 0.000 0.938 203 K HN 0.420 nan 8.250 nan 0.000 0.475 204 V N 2.671 122.624 119.914 0.066 0.000 2.469 204 V HA -0.296 3.824 4.120 0.000 0.000 0.251 204 V C 1.482 177.606 176.094 0.051 0.000 1.064 204 V CA 2.262 64.603 62.300 0.068 0.000 1.066 204 V CB -0.883 30.964 31.823 0.041 0.000 0.667 204 V HN 0.822 nan 8.190 nan 0.000 0.461 205 D N 0.045 120.454 120.400 0.016 0.000 2.103 205 D HA -0.083 4.557 4.640 0.000 0.000 0.199 205 D C 1.122 177.397 176.300 -0.042 0.000 0.978 205 D CA 0.542 54.535 54.000 -0.011 0.000 0.829 205 D CB -0.271 40.513 40.800 -0.028 0.000 0.981 205 D HN 0.362 nan 8.370 nan 0.000 0.464 206 K N 0.309 120.663 120.400 -0.078 0.000 2.276 206 K HA 0.172 4.492 4.320 0.000 0.000 0.259 206 K C 0.079 176.486 176.600 -0.321 0.000 1.001 206 K CA -0.072 56.075 56.287 -0.233 0.000 0.927 206 K CB 0.729 33.014 32.500 -0.359 0.000 0.969 206 K HN 0.121 nan 8.250 nan 0.000 0.490 207 E N 1.194 121.159 120.200 -0.391 0.000 2.191 207 E HA 0.246 4.596 4.350 0.000 0.000 0.274 207 E C -1.295 175.017 176.600 -0.480 0.000 0.948 207 E CA -0.641 55.595 56.400 -0.273 0.000 0.802 207 E CB 0.730 30.366 29.700 -0.107 0.000 1.137 207 E HN 0.341 nan 8.360 nan 0.000 0.397 208 Y N 0.758 121.025 120.300 -0.055 0.000 2.598 208 Y HA 0.308 4.858 4.550 0.000 0.000 0.340 208 Y C -0.280 175.550 175.900 -0.118 0.000 1.038 208 Y CA -0.832 57.216 58.100 -0.086 0.000 1.100 208 Y CB 1.845 40.243 38.460 -0.103 0.000 1.281 208 Y HN 0.431 nan 8.280 nan 0.000 0.488 209 E N 0.283 120.472 120.200 -0.018 0.000 2.256 209 E HA 0.730 5.080 4.350 0.000 0.000 0.268 209 E C -1.952 174.664 176.600 0.027 0.000 0.877 209 E CA -1.005 55.252 56.400 -0.240 0.000 0.757 209 E CB 2.398 31.827 29.700 -0.452 0.000 1.183 209 E HN 0.286 nan 8.360 nan 0.000 0.418 210 V N 2.314 122.237 119.914 0.014 0.000 2.656 210 V HA 0.606 4.726 4.120 0.000 0.000 0.307 210 V C -0.416 175.690 176.094 0.019 0.000 1.051 210 V CA -0.939 61.438 62.300 0.128 0.000 0.893 210 V CB 1.550 33.396 31.823 0.038 0.000 0.999 210 V HN 0.795 nan 8.190 nan 0.000 0.426 211 R N 2.708 123.175 120.500 -0.055 0.000 2.795 211 R HA 0.967 5.307 4.340 0.000 0.000 0.275 211 R C -1.821 174.388 176.300 -0.151 0.000 0.981 211 R CA -0.894 55.083 56.100 -0.205 0.000 0.917 211 R CB 2.255 32.204 30.300 -0.585 0.000 1.202 211 R HN 0.349 nan 8.270 nan 0.000 0.469 212 V N 1.266 121.112 119.914 -0.112 0.000 2.841 212 V HA 0.643 4.763 4.120 0.000 0.000 0.310 212 V C -0.733 175.299 176.094 -0.102 0.000 1.090 212 V CA -0.960 61.212 62.300 -0.214 0.000 0.930 212 V CB 2.007 33.400 31.823 -0.717 0.000 1.014 212 V HN 0.924 nan 8.190 nan 0.000 0.425 213 R N 1.404 121.824 120.500 -0.134 0.000 2.725 213 R HA 0.838 5.178 4.340 0.000 0.000 0.277 213 R C -0.915 175.389 176.300 0.007 0.000 0.987 213 R CA -0.542 55.443 56.100 -0.193 0.000 0.901 213 R CB 2.066 31.986 30.300 -0.634 0.000 1.207 213 R HN 0.503 nan 8.270 nan 0.000 0.463 214 S N 0.650 116.390 115.700 0.066 0.000 2.687 214 S HA 0.517 4.987 4.470 0.000 0.000 0.283 214 S C -0.907 173.732 174.600 0.066 0.000 1.170 214 S CA -0.804 57.429 58.200 0.056 0.000 1.008 214 S CB 1.115 64.335 63.200 0.034 0.000 1.026 214 S HN 0.571 nan 8.310 nan 0.000 0.541 215 K N 1.470 121.791 120.400 -0.132 0.000 2.569 215 K HA 0.229 4.549 4.320 0.000 0.000 0.259 215 K C -1.646 174.793 176.600 -0.268 0.000 0.932 215 K CA -0.584 55.537 56.287 -0.276 0.000 0.833 215 K CB 1.378 33.452 32.500 -0.709 0.000 1.340 215 K HN 0.514 nan 8.250 nan 0.000 0.429 216 Q N 3.359 123.025 119.800 -0.224 0.000 2.314 216 Q HA 0.162 4.502 4.340 0.000 0.000 0.258 216 Q C -0.689 175.190 176.000 -0.201 0.000 0.954 216 Q CA 0.086 55.776 55.803 -0.189 0.000 0.890 216 Q CB 0.843 29.484 28.738 -0.162 0.000 1.210 216 Q HN 0.385 nan 8.270 nan 0.000 0.410 217 R N 4.381 124.778 120.500 -0.172 0.000 2.502 217 R HA -0.027 4.313 4.340 0.000 0.000 0.292 217 R C -0.438 175.782 176.300 -0.132 0.000 0.998 217 R CA 0.375 56.387 56.100 -0.148 0.000 1.056 217 R CB -0.176 30.057 30.300 -0.111 0.000 0.939 217 R HN 0.863 nan 8.270 nan 0.000 0.411 218 N N 1.169 119.790 118.700 -0.132 0.000 2.753 218 N HA -0.149 4.591 4.740 0.000 0.000 0.252 218 N C -1.250 174.194 175.510 -0.110 0.000 1.071 218 N CA 1.093 54.079 53.050 -0.106 0.000 0.690 218 N CB -0.672 37.770 38.487 -0.075 0.000 0.906 218 N HN 0.535 nan 8.380 nan 0.000 0.552 219 S N -1.488 114.127 115.700 -0.142 0.000 2.705 219 S HA 0.724 5.194 4.470 0.000 0.000 0.280 219 S C 0.991 175.502 174.600 -0.148 0.000 1.174 219 S CA -0.280 57.840 58.200 -0.134 0.000 0.823 219 S CB 1.890 65.001 63.200 -0.148 0.000 1.162 219 S HN 0.324 nan 8.310 nan 0.000 0.487 220 G N 0.865 109.592 108.800 -0.121 0.000 3.702 220 G HA2 0.209 4.169 3.960 0.000 0.000 0.288 220 G HA3 0.209 4.169 3.960 0.000 0.000 0.288 220 G C 0.170 175.001 174.900 -0.115 0.000 1.193 220 G CA -0.479 44.557 45.100 -0.106 0.000 0.952 220 G HN 0.557 nan 8.290 nan 0.000 0.544 221 N N -0.079 118.521 118.700 -0.167 0.000 2.376 221 N HA 0.373 5.113 4.740 0.000 0.000 0.279 221 N C -0.436 175.003 175.510 -0.117 0.000 1.337 221 N CA -0.841 52.122 53.050 -0.146 0.000 0.926 221 N CB -0.028 38.366 38.487 -0.155 0.000 1.081 221 N HN 0.018 nan 8.380 nan 0.000 0.472 222 Y N -1.753 118.461 120.300 -0.142 0.000 2.880 222 Y HA 0.100 4.650 4.550 -0.000 0.000 0.029 222 Y C 0.591 176.363 175.900 -0.214 0.000 2.285 222 Y CA 0.035 58.018 58.100 -0.195 0.000 1.172 222 Y CB -1.245 37.092 38.460 -0.205 0.000 1.879 222 Y HN 0.787 nan 8.280 nan 0.000 0.281 223 G N 2.392 111.183 108.800 -0.015 0.000 2.580 223 G HA2 0.353 4.313 3.960 0.000 0.000 0.225 223 G HA3 0.353 4.313 3.960 0.000 0.000 0.225 223 G C 0.039 174.821 174.900 -0.197 0.000 1.521 223 G CA -0.373 44.676 45.100 -0.085 0.000 1.068 223 G HN 0.293 nan 8.290 nan 0.000 0.564 224 E N -0.559 119.548 120.200 -0.154 0.000 2.319 224 E HA 0.319 4.669 4.350 0.000 0.000 0.268 224 E C -0.536 175.946 176.600 -0.196 0.000 1.050 224 E CA -0.379 55.921 56.400 -0.168 0.000 0.878 224 E CB 1.073 30.738 29.700 -0.057 0.000 1.066 224 E HN 0.150 nan 8.360 nan 0.000 0.406 225 F N 0.786 120.655 119.950 -0.136 0.000 2.490 225 F HA -0.033 4.494 4.527 -0.000 0.000 0.336 225 F C 1.734 177.454 175.800 -0.132 0.000 1.178 225 F CA 0.012 57.904 58.000 -0.180 0.000 1.301 225 F CB 0.294 39.144 39.000 -0.250 0.000 1.175 225 F HN 0.269 nan 8.300 nan 0.000 0.593 226 S N 0.408 116.155 115.700 0.079 0.000 2.625 226 S HA 0.203 4.673 4.470 0.000 0.000 0.258 226 S C -0.214 174.399 174.600 0.022 0.000 1.256 226 S CA -1.073 57.136 58.200 0.015 0.000 0.983 226 S CB 0.281 63.455 63.200 -0.042 0.000 1.032 226 S HN 0.471 nan 8.310 nan 0.000 0.572 227 E N 0.495 120.708 120.200 0.021 0.000 2.354 227 E HA 0.294 4.644 4.350 0.000 0.000 0.269 227 E C -0.451 176.153 176.600 0.006 0.000 1.036 227 E CA -0.358 56.061 56.400 0.032 0.000 0.876 227 E CB 1.074 30.807 29.700 0.055 0.000 1.009 227 E HN 0.415 nan 8.360 nan 0.000 0.416 228 V N 3.633 123.543 119.914 -0.008 0.000 2.655 228 V HA -0.054 4.066 4.120 0.000 0.000 0.300 228 V C 0.332 176.348 176.094 -0.130 0.000 1.044 228 V CA -0.085 62.152 62.300 -0.106 0.000 1.095 228 V CB 0.527 32.247 31.823 -0.172 0.000 0.952 228 V HN 0.415 nan 8.190 nan 0.000 0.485 229 L N 6.796 127.923 121.223 -0.160 0.000 2.282 229 L HA 0.497 4.837 4.340 0.000 0.000 0.288 229 L C -0.925 175.809 176.870 -0.226 0.000 1.033 229 L CA 0.007 54.812 54.840 -0.059 0.000 0.807 229 L CB 0.940 43.019 42.059 0.034 0.000 1.209 229 L HN 0.519 nan 8.230 nan 0.000 0.423 230 Y N 4.255 124.595 120.300 0.066 0.000 2.328 230 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 230 Y C -0.107 175.778 175.900 -0.025 0.000 1.008 230 Y CA -0.484 57.630 58.100 0.025 0.000 1.129 230 Y CB 1.717 40.196 38.460 0.032 0.000 1.185 230 Y HN 0.299 nan 8.280 nan 0.000 0.476 231 V N 3.752 123.641 119.914 -0.041 0.000 2.357 231 V HA 0.390 4.510 4.120 0.000 0.000 0.284 231 V C -0.394 175.624 176.094 -0.127 0.000 1.018 231 V CA -0.630 61.459 62.300 -0.352 0.000 0.841 231 V CB 1.606 33.002 31.823 -0.711 0.000 0.991 231 V HN 0.795 nan 8.190 nan 0.000 0.437 232 T N 6.454 120.982 114.554 -0.044 0.000 2.864 232 T HA 0.556 4.906 4.350 0.000 0.000 0.310 232 T C -0.292 174.458 174.700 0.084 0.000 1.040 232 T CA -0.448 61.679 62.100 0.046 0.000 0.977 232 T CB 0.779 69.703 68.868 0.094 0.000 0.976 232 T HN 0.280 nan 8.240 nan 0.000 0.459 233 L N 3.927 125.179 121.223 0.048 0.000 2.456 233 L HA 0.512 4.852 4.340 0.000 0.000 0.272 233 L C -0.381 176.593 176.870 0.173 0.000 1.189 233 L CA -0.415 54.497 54.840 0.121 0.000 0.846 233 L CB -0.926 41.183 42.059 0.083 0.000 1.111 233 L HN 0.517 nan 8.230 nan 0.000 0.475 234 P HA 0.000 nan 4.420 nan 0.000 0.216 234 P CA 0.000 63.199 63.100 0.165 0.000 0.800 234 P CB 0.000 31.798 31.700 0.164 0.000 0.726