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 3hhr_1_C DATA FIRST_RESID 32 DATA SEQUENCE EPKFTKcRSP ERETFScHWT DEVHHXXXXX GPIQLFYTRR NTXXXXQEWK DATA SEQUENCE EcPDYVSAGE NScYFNSSFT SIWIPYcIKL 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 0.000 176.619 176.600 0.032 0.000 1.382 32 E CA 0.000 56.418 56.400 0.030 0.000 0.976 32 E CB 0.000 29.713 29.700 0.021 0.000 0.812 33 P HA 0.371 nan 4.420 nan 0.000 0.235 33 P C -0.254 176.988 177.300 -0.096 0.000 1.720 33 P CA 0.931 64.015 63.100 -0.027 0.000 1.003 33 P CB -0.174 31.483 31.700 -0.071 0.000 1.968 34 K N 0.757 121.144 120.400 -0.022 0.000 2.258 34 K HA 0.564 4.858 4.320 -0.043 0.000 0.236 34 K C -0.334 176.276 176.600 0.017 0.000 1.008 34 K CA -0.620 55.633 56.287 -0.056 0.000 0.869 34 K CB 0.543 33.066 32.500 0.038 0.000 1.171 34 K HN -0.065 nan 8.250 nan 0.000 0.447 35 F N 0.824 120.873 119.950 0.165 0.000 2.444 35 F HA 0.310 4.811 4.527 -0.044 0.000 0.331 35 F C 2.020 177.936 175.800 0.194 0.000 1.167 35 F CA 0.942 59.078 58.000 0.227 0.000 1.262 35 F CB 1.805 40.918 39.000 0.188 0.000 1.196 35 F HN 0.818 nan 8.300 nan 0.000 0.583 36 T N -1.958 112.898 114.554 0.503 0.000 3.429 36 T HA 0.241 4.565 4.350 -0.043 0.000 0.212 36 T C -0.130 174.689 174.700 0.199 0.000 0.980 36 T CA -0.397 61.872 62.100 0.281 0.000 1.201 36 T CB 0.233 69.229 68.868 0.214 0.000 1.289 36 T HN 0.367 nan 8.240 nan 0.000 0.346 37 K N 0.160 120.685 120.400 0.209 0.000 2.535 37 K HA 0.608 4.902 4.320 -0.043 0.000 0.250 37 K C -1.895 174.766 176.600 0.102 0.000 0.948 37 K CA -0.786 55.569 56.287 0.114 0.000 0.796 37 K CB 2.248 34.812 32.500 0.107 0.000 1.216 37 K HN 0.495 nan 8.250 nan 0.000 0.432 38 c N 3.326 121.862 118.600 -0.107 0.000 2.355 38 c HA 0.616 5.160 4.570 -0.043 0.000 0.332 38 c C -0.384 173.622 174.090 -0.140 0.000 1.255 38 c CA -0.671 55.554 56.329 -0.173 0.000 1.792 38 c CB 0.684 42.852 42.510 -0.570 0.000 2.300 38 c HN 0.812 nan 8.230 nan 0.000 0.515 39 R N 1.823 122.322 120.500 -0.003 0.000 2.604 39 R HA 0.486 4.800 4.340 -0.043 0.000 0.281 39 R C -1.371 174.971 176.300 0.072 0.000 1.020 39 R CA 0.038 56.140 56.100 0.003 0.000 0.899 39 R CB 1.950 32.287 30.300 0.061 0.000 1.205 39 R HN 0.725 nan 8.270 nan 0.000 0.450 40 S N 5.140 120.849 115.700 0.015 0.000 2.566 40 S HA 0.418 4.862 4.470 -0.043 0.000 0.324 40 S C -1.740 172.881 174.600 0.035 0.000 1.081 40 S CA -1.667 56.571 58.200 0.063 0.000 1.105 40 S CB 1.462 64.657 63.200 -0.009 0.000 0.981 40 S HN 0.570 nan 8.310 nan 0.000 0.464 41 P HA 0.062 nan 4.420 nan 0.000 0.230 41 P C 0.073 177.393 177.300 0.034 0.000 1.168 41 P CA 0.724 63.849 63.100 0.041 0.000 0.793 41 P CB 0.170 31.904 31.700 0.057 0.000 0.851 42 E N -0.211 120.027 120.200 0.063 0.000 2.410 42 E HA 0.257 4.581 4.350 -0.043 0.000 0.269 42 E C -0.557 176.100 176.600 0.095 0.000 0.937 42 E CA -1.070 55.376 56.400 0.076 0.000 0.793 42 E CB 1.127 30.901 29.700 0.124 0.000 1.314 42 E HN -0.112 nan 8.360 nan 0.000 0.447 43 R N 0.954 121.528 120.500 0.124 0.000 4.390 43 R HA 0.187 4.501 4.340 -0.043 0.000 0.229 43 R C -0.196 176.343 176.300 0.398 0.000 1.674 43 R CA 0.082 56.268 56.100 0.143 0.000 1.526 43 R CB 0.045 30.248 30.300 -0.162 0.000 1.418 43 R HN 0.542 nan 8.270 nan 0.000 0.790 44 E N -0.254 120.099 120.200 0.255 0.000 2.608 44 E HA 0.002 4.326 4.350 -0.043 0.000 0.204 44 E C -0.085 176.621 176.600 0.177 0.000 0.884 44 E CA 0.569 57.094 56.400 0.207 0.000 1.533 44 E CB 1.041 30.844 29.700 0.172 0.000 1.559 44 E HN 0.375 nan 8.360 nan 0.000 0.864 45 T N -2.068 112.610 114.554 0.207 0.000 2.812 45 T HA 0.728 5.052 4.350 -0.043 0.000 0.294 45 T C -0.714 174.199 174.700 0.356 0.000 1.159 45 T CA -0.701 61.541 62.100 0.237 0.000 1.008 45 T CB 1.654 70.671 68.868 0.248 0.000 1.289 45 T HN 0.138 nan 8.240 nan 0.000 0.514 46 F N -1.583 118.435 119.950 0.114 0.000 2.858 46 F HA 0.812 5.313 4.527 -0.044 0.000 0.319 46 F C -1.417 174.515 175.800 0.219 0.000 1.166 46 F CA -0.606 57.451 58.000 0.095 0.000 0.899 46 F CB 0.847 39.815 39.000 -0.054 0.000 1.332 46 F HN 1.121 nan 8.300 nan 0.000 0.461 47 S N -0.395 115.467 115.700 0.271 0.000 2.615 47 S HA 0.837 5.281 4.470 -0.043 0.000 0.269 47 S C -1.785 172.849 174.600 0.056 0.000 1.161 47 S CA -0.810 57.444 58.200 0.091 0.000 0.817 47 S CB 1.352 64.551 63.200 -0.003 0.000 1.131 47 S HN 1.158 nan 8.310 nan 0.000 0.467 48 c N 1.555 120.134 118.600 -0.035 0.000 2.802 48 c HA 0.832 5.376 4.570 -0.043 0.000 0.307 48 c C -0.669 173.306 174.090 -0.191 0.000 1.222 48 c CA -0.549 55.768 56.329 -0.020 0.000 1.580 48 c CB 1.215 43.847 42.510 0.203 0.000 2.119 48 c HN 0.950 nan 8.230 nan 0.000 0.479 49 H N -0.353 118.851 119.070 0.222 0.000 2.797 49 H HA 0.598 5.128 4.556 -0.042 0.000 0.372 49 H C -0.883 174.684 175.328 0.398 0.000 1.168 49 H CA -0.117 55.955 56.048 0.040 0.000 1.163 49 H CB 2.047 31.787 29.762 -0.036 0.000 1.778 49 H HN 0.946 nan 8.280 nan 0.000 0.551 50 W N -0.468 121.020 121.300 0.313 0.000 3.069 50 W HA 0.534 5.169 4.660 -0.042 0.000 0.390 50 W C -1.198 175.396 176.519 0.125 0.000 1.130 50 W CA -1.085 56.388 57.345 0.214 0.000 1.138 50 W CB 0.303 29.843 29.460 0.133 0.000 1.497 50 W HN 0.527 nan 8.180 nan 0.000 0.600 51 T N -2.201 112.587 114.554 0.389 0.000 2.815 51 T HA 0.610 4.934 4.350 -0.043 0.000 0.289 51 T C -0.908 173.960 174.700 0.280 0.000 1.000 51 T CA 0.171 62.406 62.100 0.225 0.000 0.958 51 T CB 0.742 69.692 68.868 0.137 0.000 0.944 51 T HN 1.164 nan 8.240 nan 0.000 0.442 52 D N 2.063 122.609 120.400 0.243 0.000 3.888 52 D HA 0.327 4.941 4.640 -0.043 0.000 0.271 52 D C 0.107 176.482 176.300 0.125 0.000 1.399 52 D CA -0.601 53.516 54.000 0.194 0.000 0.775 52 D CB -0.469 40.495 40.800 0.274 0.000 1.356 52 D HN 0.664 nan 8.370 nan 0.000 0.753 53 E N -0.308 119.937 120.200 0.076 0.000 2.303 53 E HA 0.489 4.813 4.350 -0.043 0.000 0.211 53 E C 1.032 177.650 176.600 0.031 0.000 1.223 53 E CA 0.093 56.518 56.400 0.042 0.000 1.344 53 E CB 0.993 30.706 29.700 0.022 0.000 1.299 53 E HN 0.873 nan 8.360 nan 0.000 0.441 54 V N -1.584 118.351 119.914 0.036 0.000 0.348 54 V HA -0.154 3.940 4.120 -0.043 0.000 0.092 54 V C -0.653 175.456 176.094 0.026 0.000 2.844 54 V CA 1.428 63.742 62.300 0.024 0.000 3.867 54 V CB -1.273 30.559 31.823 0.016 0.000 1.110 54 V HN 0.830 nan 8.190 nan 0.000 1.170 55 H N -2.098 116.992 119.070 0.033 0.000 3.240 55 H HA 0.913 5.443 4.556 -0.043 0.000 0.326 55 H C -0.514 174.844 175.328 0.050 0.000 1.015 55 H CA 1.176 57.244 56.048 0.033 0.000 1.504 55 H CB 0.920 30.695 29.762 0.023 0.000 1.754 55 H HN 2.352 nan 8.280 nan 0.000 0.505 63 P HA 0.613 nan 4.420 nan 0.000 0.297 63 P C -0.537 176.721 177.300 -0.070 0.000 1.331 63 P CA -0.383 62.689 63.100 -0.046 0.000 0.803 63 P CB 1.456 33.127 31.700 -0.050 0.000 0.929 64 I N 1.478 121.994 120.570 -0.090 0.000 2.437 64 I HA 0.479 4.623 4.170 -0.043 0.000 0.298 64 I C 0.044 176.028 176.117 -0.222 0.000 0.984 64 I CA -0.672 60.516 61.300 -0.188 0.000 1.214 64 I CB 1.052 38.897 38.000 -0.260 0.000 1.365 64 I HN 0.386 nan 8.210 nan 0.000 0.469 65 Q N 3.378 123.029 119.800 -0.248 0.000 2.421 65 Q HA 0.547 4.861 4.340 -0.043 0.000 0.280 65 Q C -1.525 174.304 176.000 -0.284 0.000 1.085 65 Q CA -0.916 54.758 55.803 -0.214 0.000 0.807 65 Q CB 3.577 32.209 28.738 -0.176 0.000 1.405 65 Q HN 0.448 nan 8.270 nan 0.000 0.419 66 L N 2.334 123.467 121.223 -0.150 0.000 2.309 66 L HA 0.590 4.904 4.340 -0.043 0.000 0.282 66 L C -1.619 174.995 176.870 -0.427 0.000 1.036 66 L CA -0.115 54.649 54.840 -0.126 0.000 0.806 66 L CB 0.679 42.804 42.059 0.109 0.000 1.220 66 L HN 0.610 nan 8.230 nan 0.000 0.429 67 F N 5.077 125.177 119.950 0.249 0.000 2.540 67 F HA 0.512 5.013 4.527 -0.043 0.000 0.317 67 F C -0.255 175.968 175.800 0.704 0.000 1.104 67 F CA -0.591 57.607 58.000 0.330 0.000 0.913 67 F CB 1.697 40.669 39.000 -0.047 0.000 1.170 67 F HN 0.438 nan 8.300 nan 0.000 0.450 68 Y N -0.795 119.986 120.300 0.803 0.000 2.581 68 Y HA 0.896 5.421 4.550 -0.043 0.000 0.345 68 Y C -1.330 174.728 175.900 0.264 0.000 1.036 68 Y CA -1.454 57.007 58.100 0.601 0.000 1.042 68 Y CB 1.956 40.697 38.460 0.469 0.000 1.289 68 Y HN 0.464 nan 8.280 nan 0.000 0.471 69 T N 2.880 117.403 114.554 -0.051 0.000 3.109 69 T HA 0.414 4.738 4.350 -0.043 0.000 0.311 69 T C -0.972 173.538 174.700 -0.317 0.000 1.011 69 T CA -0.921 60.928 62.100 -0.418 0.000 1.026 69 T CB 0.953 69.353 68.868 -0.780 0.000 1.047 69 T HN 0.663 nan 8.240 nan 0.000 0.448 70 R N 2.746 123.025 120.500 -0.368 0.000 2.288 70 R HA 0.271 4.585 4.340 -0.043 0.000 0.330 70 R C 0.117 176.223 176.300 -0.323 0.000 1.069 70 R CA -0.847 54.939 56.100 -0.523 0.000 0.941 70 R CB 0.387 30.390 30.300 -0.495 0.000 0.998 70 R HN 0.233 nan 8.270 nan 0.000 0.452 71 R N 1.769 122.101 120.500 -0.279 0.000 2.458 71 R HA 0.073 4.387 4.340 -0.043 0.000 0.303 71 R C 0.270 176.483 176.300 -0.146 0.000 1.013 71 R CA 0.019 55.998 56.100 -0.202 0.000 1.026 71 R CB -0.486 29.722 30.300 -0.155 0.000 0.948 71 R HN 0.902 nan 8.270 nan 0.000 0.417 72 N N -0.231 118.386 118.700 -0.138 0.000 2.710 72 N HA 0.620 5.334 4.740 -0.043 0.000 0.257 72 N C -0.348 175.105 175.510 -0.094 0.000 1.140 72 N CA -0.066 52.925 53.050 -0.098 0.000 0.953 72 N CB 1.981 40.415 38.487 -0.088 0.000 1.664 72 N HN 0.774 nan 8.380 nan 0.000 0.497 79 E N 1.801 121.843 120.200 -0.263 0.000 2.281 79 E HA 0.558 4.882 4.350 -0.043 0.000 0.266 79 E C -1.932 174.455 176.600 -0.355 0.000 0.893 79 E CA -0.530 55.751 56.400 -0.198 0.000 0.798 79 E CB 0.743 30.364 29.700 -0.130 0.000 1.245 79 E HN 0.458 nan 8.360 nan 0.000 0.410 80 W N 2.604 123.852 121.300 -0.087 0.000 2.338 80 W HA 0.482 5.116 4.660 -0.044 0.000 0.307 80 W C 0.886 177.362 176.519 -0.072 0.000 1.167 80 W CA -0.450 56.848 57.345 -0.077 0.000 1.208 80 W CB 1.372 30.799 29.460 -0.056 0.000 1.228 80 W HN 0.473 nan 8.180 nan 0.000 0.499 81 K N 1.723 122.101 120.400 -0.037 0.000 2.148 81 K HA 0.361 4.655 4.320 -0.043 0.000 0.239 81 K C -0.245 176.476 176.600 0.202 0.000 1.018 81 K CA -0.829 55.414 56.287 -0.073 0.000 0.923 81 K CB 1.358 33.584 32.500 -0.457 0.000 1.117 81 K HN 0.458 nan 8.250 nan 0.000 0.477 82 E N 0.213 120.549 120.200 0.227 0.000 2.320 82 E HA 0.111 4.435 4.350 -0.043 0.000 0.264 82 E C -1.080 175.532 176.600 0.020 0.000 0.923 82 E CA -0.750 55.741 56.400 0.151 0.000 0.796 82 E CB 1.925 31.680 29.700 0.091 0.000 1.262 82 E HN 0.624 nan 8.360 nan 0.000 0.428 83 c N 4.458 122.873 118.600 -0.308 0.000 2.409 83 c HA 0.035 4.579 4.570 -0.043 0.000 0.398 83 c C -1.325 172.318 174.090 -0.744 0.000 1.507 83 c CA -1.008 54.888 56.329 -0.721 0.000 1.460 83 c CB -0.494 41.166 42.510 -1.418 0.000 2.472 83 c HN 0.588 nan 8.230 nan 0.000 0.614 84 P HA -0.015 nan 4.420 nan 0.000 0.217 84 P C -0.071 176.970 177.300 -0.431 0.000 1.150 84 P CA 1.564 64.259 63.100 -0.676 0.000 0.832 84 P CB 0.103 31.086 31.700 -1.196 0.000 0.787 85 D N -2.066 118.049 120.400 -0.476 0.000 2.527 85 D HA 0.058 4.672 4.640 -0.043 0.000 0.242 85 D C -0.726 175.482 176.300 -0.153 0.000 1.285 85 D CA -0.617 53.260 54.000 -0.205 0.000 0.886 85 D CB -0.481 40.248 40.800 -0.119 0.000 1.402 85 D HN -0.089 nan 8.370 nan 0.000 0.528 86 Y N 1.585 121.829 120.300 -0.093 0.000 2.506 86 Y HA 0.146 4.670 4.550 -0.044 0.000 0.335 86 Y C 1.639 177.520 175.900 -0.032 0.000 1.218 86 Y CA 0.300 58.374 58.100 -0.043 0.000 1.260 86 Y CB 0.317 38.778 38.460 0.002 0.000 1.085 86 Y HN 0.337 nan 8.280 nan 0.000 0.495 87 V N -2.832 117.135 119.914 0.088 0.000 3.245 87 V HA -0.073 4.021 4.120 -0.043 0.000 0.246 87 V C 1.792 177.882 176.094 -0.006 0.000 1.487 87 V CA 0.840 63.165 62.300 0.043 0.000 1.154 87 V CB 0.391 32.245 31.823 0.051 0.000 0.971 87 V HN 0.197 nan 8.190 nan 0.000 0.443 88 S N 1.019 116.709 115.700 -0.015 0.000 2.419 88 S HA -0.096 4.348 4.470 -0.043 0.000 0.235 88 S C 1.717 176.222 174.600 -0.159 0.000 1.019 88 S CA 1.589 59.734 58.200 -0.092 0.000 0.982 88 S CB -0.146 62.978 63.200 -0.126 0.000 0.789 88 S HN 0.714 nan 8.310 nan 0.000 0.490 89 A N 0.243 122.988 122.820 -0.126 0.000 2.308 89 A HA 0.591 4.885 4.320 -0.043 0.000 0.217 89 A C 1.109 178.660 177.584 -0.054 0.000 1.216 89 A CA 0.597 52.570 52.037 -0.105 0.000 0.864 89 A CB -0.453 18.496 19.000 -0.086 0.000 0.902 89 A HN 0.749 nan 8.150 nan 0.000 0.499 90 G N -0.731 108.036 108.800 -0.054 0.000 2.548 90 G HA2 -0.174 3.760 3.960 -0.043 0.000 0.208 90 G HA3 -0.174 3.760 3.960 -0.043 0.000 0.208 90 G C 0.478 175.337 174.900 -0.067 0.000 1.308 90 G CA 0.081 45.151 45.100 -0.049 0.000 0.924 90 G HN 0.039 nan 8.290 nan 0.000 0.540 91 E N 0.309 120.468 120.200 -0.069 0.000 2.240 91 E HA -0.239 4.085 4.350 -0.043 0.000 0.236 91 E C 1.190 177.694 176.600 -0.160 0.000 1.085 91 E CA 2.207 58.555 56.400 -0.086 0.000 0.979 91 E CB -0.183 29.471 29.700 -0.077 0.000 0.845 91 E HN 0.473 nan 8.360 nan 0.000 0.483 92 N N -0.557 117.952 118.700 -0.318 0.000 2.727 92 N HA 0.130 4.844 4.740 -0.043 0.000 0.252 92 N C -1.456 173.328 175.510 -1.210 0.000 1.283 92 N CA -0.183 52.403 53.050 -0.774 0.000 0.782 92 N CB 1.262 39.222 38.487 -0.878 0.000 1.199 92 N HN 0.049 nan 8.380 nan 0.000 0.520 93 S N -0.274 114.966 115.700 -0.767 0.000 2.651 93 S HA 0.678 5.122 4.470 -0.043 0.000 0.279 93 S C -1.252 173.312 174.600 -0.060 0.000 1.148 93 S CA -0.773 57.147 58.200 -0.467 0.000 0.837 93 S CB 2.134 65.195 63.200 -0.232 0.000 1.138 93 S HN 0.315 nan 8.310 nan 0.000 0.478 94 c N 2.124 120.693 118.600 -0.051 0.000 2.620 94 c HA 0.632 5.176 4.570 -0.043 0.000 0.356 94 c C -1.799 172.120 174.090 -0.285 0.000 1.082 94 c CA -0.497 55.742 56.329 -0.148 0.000 1.293 94 c CB -0.126 42.348 42.510 -0.060 0.000 1.836 94 c HN 0.910 nan 8.230 nan 0.000 0.453 95 Y N 5.977 125.981 120.300 -0.495 0.000 2.385 95 Y HA 0.646 5.171 4.550 -0.042 0.000 0.341 95 Y C -0.991 174.533 175.900 -0.628 0.000 0.965 95 Y CA -1.129 56.719 58.100 -0.419 0.000 1.180 95 Y CB 0.174 38.495 38.460 -0.232 0.000 1.139 95 Y HN 0.617 nan 8.280 nan 0.000 0.502 96 F N 6.787 126.264 119.950 -0.788 0.000 2.375 96 F HA 0.232 4.733 4.527 -0.044 0.000 0.362 96 F C 0.541 175.885 175.800 -0.759 0.000 1.129 96 F CA -0.738 56.750 58.000 -0.853 0.000 1.154 96 F CB 0.017 38.293 39.000 -1.207 0.000 1.205 96 F HN 0.576 nan 8.300 nan 0.000 0.513 97 N N 0.262 118.642 118.700 -0.533 0.000 2.328 97 N HA 0.104 4.818 4.740 -0.043 0.000 0.277 97 N C 1.026 176.502 175.510 -0.055 0.000 1.286 97 N CA -0.172 52.629 53.050 -0.415 0.000 0.949 97 N CB -0.077 38.212 38.487 -0.329 0.000 1.136 97 N HN 0.331 nan 8.380 nan 0.000 0.550 98 S N -0.427 115.253 115.700 -0.034 0.000 2.378 98 S HA -0.232 4.212 4.470 -0.043 0.000 0.229 98 S C 1.844 176.430 174.600 -0.024 0.000 1.052 98 S CA 1.975 60.175 58.200 0.001 0.000 1.084 98 S CB -0.907 62.288 63.200 -0.007 0.000 0.950 98 S HN 0.651 nan 8.310 nan 0.000 0.440 99 S N 0.849 116.472 115.700 -0.128 0.000 2.399 99 S HA 0.036 4.480 4.470 -0.043 0.000 0.231 99 S C 1.336 175.735 174.600 -0.335 0.000 1.022 99 S CA 1.054 59.087 58.200 -0.279 0.000 0.983 99 S CB -0.355 62.551 63.200 -0.489 0.000 0.803 99 S HN 0.490 nan 8.310 nan 0.000 0.480 100 F N 1.529 121.513 119.950 0.057 0.000 2.776 100 F HA 0.204 4.705 4.527 -0.044 0.000 0.300 100 F C 0.804 176.754 175.800 0.250 0.000 1.116 100 F CA 0.223 58.307 58.000 0.141 0.000 1.375 100 F CB -0.164 38.889 39.000 0.088 0.000 1.109 100 F HN -0.072 nan 8.300 nan 0.000 0.585 101 T N -0.020 114.730 114.554 0.327 0.000 2.756 101 T HA 0.358 4.682 4.350 -0.043 0.000 0.290 101 T C -0.229 174.633 174.700 0.270 0.000 0.985 101 T CA -0.471 61.840 62.100 0.352 0.000 0.955 101 T CB 1.312 70.359 68.868 0.298 0.000 0.930 101 T HN -0.022 nan 8.240 nan 0.000 0.451 102 S N 2.770 118.677 115.700 0.346 0.000 2.472 102 S HA 0.500 4.944 4.470 -0.043 0.000 0.303 102 S C 0.672 175.342 174.600 0.117 0.000 1.099 102 S CA -0.839 57.511 58.200 0.250 0.000 1.077 102 S CB 0.721 64.112 63.200 0.319 0.000 1.031 102 S HN 0.731 nan 8.310 nan 0.000 0.487 103 I N 4.544 125.011 120.570 -0.172 0.000 3.749 103 I HA 0.214 4.358 4.170 -0.043 0.000 0.314 103 I C 0.273 176.057 176.117 -0.555 0.000 1.267 103 I CA 0.098 61.168 61.300 -0.383 0.000 1.169 103 I CB -0.039 37.703 38.000 -0.430 0.000 1.009 103 I HN 0.733 nan 8.210 nan 0.000 0.444 104 W N 1.653 123.018 121.300 0.108 0.000 3.220 104 W HA 0.320 4.955 4.660 -0.042 0.000 0.328 104 W C 0.419 176.963 176.519 0.043 0.000 1.205 104 W CA -0.001 57.384 57.345 0.067 0.000 1.773 104 W CB 0.291 29.780 29.460 0.049 0.000 1.086 104 W HN -0.062 nan 8.180 nan 0.000 0.622 105 I N -0.348 120.332 120.570 0.182 0.000 2.689 105 I HA 0.492 4.636 4.170 -0.043 0.000 0.299 105 I C -2.369 173.790 176.117 0.069 0.000 1.059 105 I CA -2.826 58.531 61.300 0.094 0.000 1.055 105 I CB 1.609 39.630 38.000 0.034 0.000 1.243 105 I HN -0.403 nan 8.210 nan 0.000 0.425 106 P HA 0.154 nan 4.420 nan 0.000 0.268 106 P C -1.533 175.711 177.300 -0.092 0.000 1.204 106 P CA 0.529 63.602 63.100 -0.046 0.000 0.768 106 P CB 0.376 32.032 31.700 -0.072 0.000 0.842 107 Y N 0.955 120.955 120.300 -0.500 0.000 2.496 107 Y HA 0.447 4.971 4.550 -0.043 0.000 0.331 107 Y C 0.773 176.352 175.900 -0.536 0.000 1.140 107 Y CA -0.702 57.080 58.100 -0.530 0.000 1.166 107 Y CB 1.219 39.217 38.460 -0.770 0.000 1.249 107 Y HN 0.398 nan 8.280 nan 0.000 0.479 108 c N 2.733 121.277 118.600 -0.094 0.000 2.889 108 c HA 0.847 5.391 4.570 -0.043 0.000 0.307 108 c C -0.708 173.591 174.090 0.349 0.000 1.251 108 c CA -1.023 55.343 56.329 0.061 0.000 1.593 108 c CB 1.033 43.588 42.510 0.074 0.000 2.104 108 c HN 0.687 nan 8.230 nan 0.000 0.476 109 I N 0.508 121.367 120.570 0.482 0.000 2.752 109 I HA 0.672 4.816 4.170 -0.043 0.000 0.295 109 I C -1.164 175.304 176.117 0.585 0.000 1.219 109 I CA -0.661 61.014 61.300 0.626 0.000 1.030 109 I CB 2.000 40.285 38.000 0.474 0.000 1.259 109 I HN 0.766 nan 8.210 nan 0.000 0.423 110 K N 5.798 126.453 120.400 0.424 0.000 2.443 110 K HA 0.599 4.893 4.320 -0.043 0.000 0.252 110 K C -2.080 174.630 176.600 0.184 0.000 0.933 110 K CA -0.811 55.593 56.287 0.194 0.000 0.792 110 K CB 3.099 35.462 32.500 -0.229 0.000 1.185 110 K HN 0.809 nan 8.250 nan 0.000 0.425 111 L N 3.072 124.291 121.223 -0.007 0.000 2.257 111 L HA 0.283 4.597 4.340 -0.043 0.000 0.290 111 L C -0.837 175.922 176.870 -0.186 0.000 1.044 111 L CA -0.342 54.343 54.840 -0.259 0.000 0.810 111 L CB 1.632 43.211 42.059 -0.799 0.000 1.193 111 L HN 0.829 nan 8.230 nan 0.000 0.425 112 T N 2.394 116.910 114.554 -0.063 0.000 2.853 112 T HA 0.089 4.413 4.350 -0.043 0.000 0.317 112 T C 0.086 174.749 174.700 -0.061 0.000 1.059 112 T CA -0.097 61.991 62.100 -0.020 0.000 0.954 112 T CB 0.799 69.763 68.868 0.160 0.000 0.994 112 T HN 0.513 nan 8.240 nan 0.000 0.479 113 S N 4.110 119.746 115.700 -0.108 0.000 2.485 113 S HA 0.412 4.856 4.470 -0.043 0.000 0.312 113 S C 1.041 175.606 174.600 -0.058 0.000 1.102 113 S CA 0.264 58.408 58.200 -0.094 0.000 1.066 113 S CB -1.355 61.783 63.200 -0.104 0.000 1.102 113 S HN 1.046 nan 8.310 nan 0.000 0.519 114 N N 2.583 121.260 118.700 -0.039 0.000 2.642 114 N HA -0.092 4.622 4.740 -0.043 0.000 0.269 114 N C 1.649 177.139 175.510 -0.033 0.000 1.073 114 N CA 1.170 54.204 53.050 -0.027 0.000 0.748 114 N CB -2.154 36.316 38.487 -0.028 0.000 0.894 114 N HN 2.126 nan 8.380 nan 0.000 0.548 115 G N -1.610 107.169 108.800 -0.035 0.000 3.909 115 G HA2 0.066 4.000 3.960 -0.043 0.000 0.218 115 G HA3 0.066 4.000 3.960 -0.043 0.000 0.218 115 G C 1.681 176.530 174.900 -0.084 0.000 1.404 115 G CA 1.197 46.260 45.100 -0.062 0.000 0.905 115 G HN 2.418 nan 8.290 nan 0.000 0.589 116 G N 1.178 109.937 108.800 -0.069 0.000 2.321 116 G HA2 0.444 4.378 3.960 -0.043 0.000 0.237 116 G HA3 0.444 4.378 3.960 -0.043 0.000 0.237 116 G C 0.262 175.107 174.900 -0.091 0.000 1.282 116 G CA 1.152 46.208 45.100 -0.074 0.000 0.886 116 G HN 0.906 nan 8.290 nan 0.000 0.528 117 T N 2.384 116.880 114.554 -0.096 0.000 2.780 117 T HA 0.285 4.609 4.350 -0.043 0.000 0.294 117 T C 1.341 175.987 174.700 -0.090 0.000 0.949 117 T CA -0.646 61.391 62.100 -0.104 0.000 1.074 117 T CB 1.633 70.445 68.868 -0.094 0.000 0.910 117 T HN 0.249 nan 8.240 nan 0.000 0.501 118 V N 2.171 122.012 119.914 -0.122 0.000 2.693 118 V HA 0.177 4.271 4.120 -0.043 0.000 0.223 118 V C 0.763 176.794 176.094 -0.104 0.000 1.131 118 V CA 0.369 62.601 62.300 -0.114 0.000 1.177 118 V CB -0.015 31.718 31.823 -0.150 0.000 0.852 118 V HN 0.703 nan 8.190 nan 0.000 0.507 119 D N -0.267 120.019 120.400 -0.190 0.000 2.268 119 D HA 0.527 5.141 4.640 -0.043 0.000 0.249 119 D C -0.563 175.751 176.300 0.023 0.000 1.008 119 D CA -0.326 53.614 54.000 -0.100 0.000 0.939 119 D CB 1.546 42.240 40.800 -0.176 0.000 1.170 119 D HN 0.636 nan 8.370 nan 0.000 0.468 120 E N -0.017 120.342 120.200 0.266 0.000 2.375 120 E HA 0.498 4.822 4.350 -0.043 0.000 0.280 120 E C -1.637 175.203 176.600 0.399 0.000 0.972 120 E CA -1.064 55.578 56.400 0.404 0.000 0.782 120 E CB 1.547 31.386 29.700 0.233 0.000 1.229 120 E HN 0.301 nan 8.360 nan 0.000 0.439 121 K N 1.941 122.571 120.400 0.384 0.000 2.569 121 K HA 0.556 4.850 4.320 -0.043 0.000 0.259 121 K C -1.670 175.086 176.600 0.260 0.000 0.932 121 K CA -0.775 55.677 56.287 0.276 0.000 0.833 121 K CB 1.454 34.091 32.500 0.228 0.000 1.340 121 K HN 0.687 nan 8.250 nan 0.000 0.429 122 c N 3.016 121.733 118.600 0.194 0.000 2.397 122 c HA 0.866 5.410 4.570 -0.043 0.000 0.343 122 c C -0.684 173.493 174.090 0.146 0.000 1.188 122 c CA -0.443 55.936 56.329 0.082 0.000 1.992 122 c CB -0.299 42.224 42.510 0.022 0.000 2.358 122 c HN 0.841 nan 8.230 nan 0.000 0.518 123 F N -0.330 119.604 119.950 -0.027 0.000 2.877 123 F HA 0.777 5.279 4.527 -0.042 0.000 0.319 123 F C -0.430 175.309 175.800 -0.102 0.000 1.174 123 F CA -0.872 57.074 58.000 -0.091 0.000 0.903 123 F CB 0.571 39.468 39.000 -0.171 0.000 1.357 123 F HN 0.517 nan 8.300 nan 0.000 0.472 124 S N -0.577 115.164 115.700 0.068 0.000 2.634 124 S HA 0.618 5.062 4.470 -0.043 0.000 0.296 124 S C -0.060 174.524 174.600 -0.026 0.000 1.104 124 S CA -0.358 57.812 58.200 -0.051 0.000 0.920 124 S CB 1.577 64.747 63.200 -0.050 0.000 1.111 124 S HN 0.718 nan 8.310 nan 0.000 0.493 125 V N 1.149 120.954 119.914 -0.182 0.000 2.427 125 V HA -0.135 3.959 4.120 -0.043 0.000 0.248 125 V C 1.973 177.949 176.094 -0.197 0.000 1.051 125 V CA 2.007 64.151 62.300 -0.261 0.000 1.048 125 V CB -0.811 30.839 31.823 -0.289 0.000 0.666 125 V HN 0.881 nan 8.190 nan 0.000 0.456 126 D N 0.008 120.304 120.400 -0.174 0.000 2.178 126 D HA -0.171 4.443 4.640 -0.043 0.000 0.201 126 D C 2.094 178.300 176.300 -0.157 0.000 0.980 126 D CA 1.096 54.987 54.000 -0.181 0.000 0.842 126 D CB -0.088 40.602 40.800 -0.184 0.000 0.948 126 D HN 0.580 nan 8.370 nan 0.000 0.472 127 E N 0.299 120.425 120.200 -0.122 0.000 2.265 127 E HA -0.124 4.200 4.350 -0.043 0.000 0.196 127 E C 1.729 178.244 176.600 -0.141 0.000 0.996 127 E CA 0.561 56.900 56.400 -0.103 0.000 0.832 127 E CB -0.011 29.662 29.700 -0.045 0.000 0.756 127 E HN 0.498 nan 8.360 nan 0.000 0.491 128 I N -2.646 117.809 120.570 -0.192 0.000 3.877 128 I HA 0.194 4.338 4.170 -0.043 0.000 0.332 128 I C -0.111 175.898 176.117 -0.180 0.000 1.525 128 I CA -0.510 60.649 61.300 -0.235 0.000 1.146 128 I CB 0.801 38.545 38.000 -0.427 0.000 1.137 128 I HN -0.308 nan 8.210 nan 0.000 0.424 129 V N 2.372 122.189 119.914 -0.161 0.000 2.488 129 V HA 0.234 4.328 4.120 -0.043 0.000 0.277 129 V C 0.173 176.189 176.094 -0.130 0.000 1.046 129 V CA 0.181 62.398 62.300 -0.138 0.000 0.986 129 V CB 0.905 32.627 31.823 -0.167 0.000 0.989 129 V HN 0.512 nan 8.190 nan 0.000 0.475 130 Q N 6.440 126.182 119.800 -0.097 0.000 3.550 130 Q HA 0.282 4.596 4.340 -0.043 0.000 0.206 130 Q C -2.737 173.225 176.000 -0.063 0.000 0.891 130 Q CA -1.327 54.423 55.803 -0.087 0.000 0.737 130 Q CB 2.639 31.334 28.738 -0.072 0.000 1.417 130 Q HN 0.547 nan 8.270 nan 0.000 0.460 131 P HA 0.094 nan 4.420 nan 0.000 0.274 131 P C -0.375 176.910 177.300 -0.024 0.000 1.237 131 P CA -0.200 62.873 63.100 -0.045 0.000 0.793 131 P CB 1.046 32.708 31.700 -0.064 0.000 0.977 132 D N 2.345 122.746 120.400 0.001 0.000 2.472 132 D HA 0.075 4.689 4.640 -0.043 0.000 0.237 132 D C -1.587 174.725 176.300 0.020 0.000 1.141 132 D CA -0.506 53.500 54.000 0.010 0.000 0.875 132 D CB -0.218 40.598 40.800 0.026 0.000 1.192 132 D HN 0.336 nan 8.370 nan 0.000 0.450 133 P HA 0.109 nan 4.420 nan 0.000 0.271 133 P C -2.645 174.687 177.300 0.053 0.000 1.238 133 P CA -0.973 62.133 63.100 0.009 0.000 0.794 133 P CB -0.394 31.299 31.700 -0.012 0.000 0.959 134 P HA 0.268 nan 4.420 nan 0.000 0.275 134 P C 0.037 177.378 177.300 0.067 0.000 1.228 134 P CA 0.212 63.363 63.100 0.085 0.000 0.786 134 P CB 0.361 32.074 31.700 0.021 0.000 0.927 135 I N 1.504 122.129 120.570 0.091 0.000 2.499 135 I HA 0.372 4.516 4.170 -0.043 0.000 0.296 135 I C 0.251 176.418 176.117 0.084 0.000 0.992 135 I CA -0.491 60.853 61.300 0.072 0.000 1.297 135 I CB 0.740 38.779 38.000 0.065 0.000 1.410 135 I HN 0.477 nan 8.210 nan 0.000 0.507 136 A N 5.523 128.383 122.820 0.066 0.000 2.046 136 A HA -0.188 4.106 4.320 -0.043 0.000 0.265 136 A C -0.478 177.166 177.584 0.099 0.000 1.343 136 A CA 0.150 52.227 52.037 0.068 0.000 0.749 136 A CB -1.895 17.133 19.000 0.047 0.000 1.171 136 A HN 0.429 nan 8.150 nan 0.000 0.316 137 L N 1.920 123.213 121.223 0.116 0.000 2.417 137 L HA 0.567 4.881 4.340 -0.043 0.000 0.268 137 L C 0.944 177.905 176.870 0.151 0.000 1.158 137 L CA 0.506 55.444 54.840 0.163 0.000 0.819 137 L CB 0.686 42.831 42.059 0.144 0.000 1.112 137 L HN 0.782 nan 8.230 nan 0.000 0.458 138 N N 0.306 119.117 118.700 0.186 0.000 3.364 138 N HA 0.454 5.168 4.740 -0.043 0.000 0.294 138 N C -2.025 173.667 175.510 0.303 0.000 1.562 138 N CA -0.393 52.773 53.050 0.194 0.000 0.862 138 N CB 2.471 40.990 38.487 0.052 0.000 1.691 138 N HN 0.581 nan 8.380 nan 0.000 0.572 139 W N -0.382 120.938 121.300 0.033 0.000 3.025 139 W HA 0.614 5.239 4.660 -0.059 0.000 0.343 139 W C -1.884 174.643 176.519 0.013 0.000 1.246 139 W CA -0.462 56.897 57.345 0.023 0.000 1.178 139 W CB 0.476 29.952 29.460 0.028 0.000 1.463 139 W HN 0.285 nan 8.180 nan 0.000 0.578 140 T N 2.464 117.157 114.554 0.231 0.000 2.912 140 T HA 0.412 4.736 4.350 -0.043 0.000 0.299 140 T C -0.989 173.856 174.700 0.240 0.000 1.052 140 T CA -0.676 61.441 62.100 0.029 0.000 0.996 140 T CB 2.037 70.911 68.868 0.009 0.000 1.070 140 T HN 0.438 nan 8.240 nan 0.000 0.465 141 L N 5.083 126.384 121.223 0.130 0.000 2.260 141 L HA 0.407 4.721 4.340 -0.043 0.000 0.289 141 L C 0.765 177.712 176.870 0.129 0.000 1.057 141 L CA -0.396 54.585 54.840 0.235 0.000 0.811 141 L CB 0.434 42.617 42.059 0.207 0.000 1.184 141 L HN 0.736 nan 8.230 nan 0.000 0.429 142 L N 4.244 125.547 121.223 0.135 0.000 2.034 142 L HA 0.020 4.334 4.340 -0.043 0.000 0.203 142 L C 0.104 177.016 176.870 0.070 0.000 1.074 142 L CA 0.719 55.614 54.840 0.092 0.000 0.748 142 L CB -0.194 41.930 42.059 0.107 0.000 0.905 142 L HN 0.776 nan 8.230 nan 0.000 0.439 143 N N -2.721 116.024 118.700 0.075 0.000 3.501 143 N HA 0.346 5.060 4.740 -0.043 0.000 0.235 143 N C -1.160 174.384 175.510 0.057 0.000 1.442 143 N CA -0.754 52.329 53.050 0.055 0.000 0.872 143 N CB 1.217 39.723 38.487 0.031 0.000 1.414 143 N HN -0.159 nan 8.380 nan 0.000 0.485 144 V N -1.955 117.988 119.914 0.048 0.000 2.815 144 V HA 0.887 4.981 4.120 -0.043 0.000 0.314 144 V C 0.750 176.867 176.094 0.038 0.000 1.064 144 V CA -0.785 61.545 62.300 0.051 0.000 0.952 144 V CB 1.099 32.953 31.823 0.051 0.000 1.020 144 V HN 0.997 nan 8.190 nan 0.000 0.439 145 S N 2.682 118.412 115.700 0.050 0.000 2.606 145 S HA 0.241 4.685 4.470 -0.043 0.000 0.257 145 S C 0.922 175.542 174.600 0.033 0.000 1.327 145 S CA -0.435 57.791 58.200 0.045 0.000 0.984 145 S CB 0.533 63.783 63.200 0.083 0.000 0.941 145 S HN 0.724 nan 8.310 nan 0.000 0.576 146 L N 1.284 122.523 121.223 0.026 0.000 2.109 146 L HA -0.052 4.262 4.340 -0.043 0.000 0.207 146 L C 2.853 179.734 176.870 0.019 0.000 1.086 146 L CA 2.497 57.348 54.840 0.019 0.000 0.760 146 L CB -2.103 39.965 42.059 0.014 0.000 0.910 146 L HN 1.116 nan 8.230 nan 0.000 0.437 147 T N -3.423 111.146 114.554 0.026 0.000 2.915 147 T HA -0.045 4.279 4.350 -0.043 0.000 0.269 147 T C 1.567 176.270 174.700 0.005 0.000 1.071 147 T CA 1.015 63.125 62.100 0.017 0.000 1.132 147 T CB -0.408 68.477 68.868 0.027 0.000 0.878 147 T HN 0.502 nan 8.240 nan 0.000 0.479 148 G N 1.042 109.850 108.800 0.013 0.000 2.189 148 G HA2 -0.259 3.675 3.960 -0.043 0.000 0.267 148 G HA3 -0.259 3.675 3.960 -0.043 0.000 0.267 148 G C 0.799 175.684 174.900 -0.024 0.000 0.975 148 G CA 0.367 45.470 45.100 0.006 0.000 0.644 148 G HN 0.524 nan 8.290 nan 0.000 0.537 149 I N 0.377 120.904 120.570 -0.072 0.000 2.333 149 I HA 0.128 4.272 4.170 -0.043 0.000 0.246 149 I C 1.319 177.276 176.117 -0.268 0.000 1.106 149 I CA 1.273 62.440 61.300 -0.222 0.000 1.411 149 I CB -0.871 36.888 38.000 -0.401 0.000 1.082 149 I HN 0.331 nan 8.210 nan 0.000 0.420 150 H N -0.191 118.894 119.070 0.025 0.000 2.771 150 H HA 0.760 5.290 4.556 -0.044 0.000 0.367 150 H C -0.715 174.624 175.328 0.017 0.000 1.172 150 H CA -0.736 55.327 56.048 0.024 0.000 1.186 150 H CB 2.425 32.200 29.762 0.022 0.000 1.790 150 H HN 0.094 nan 8.280 nan 0.000 0.556 151 A N 0.793 123.705 122.820 0.154 0.000 2.527 151 A HA 0.446 4.740 4.320 -0.043 0.000 0.293 151 A C -1.381 176.245 177.584 0.070 0.000 1.117 151 A CA -0.823 51.266 52.037 0.086 0.000 0.723 151 A CB 1.675 20.715 19.000 0.068 0.000 1.313 151 A HN 0.655 nan 8.150 nan 0.000 0.411 152 D N 1.561 122.013 120.400 0.087 0.000 2.471 152 D HA 0.517 5.131 4.640 -0.043 0.000 0.245 152 D C -0.273 176.115 176.300 0.147 0.000 1.116 152 D CA 0.198 54.290 54.000 0.153 0.000 0.853 152 D CB 1.421 42.314 40.800 0.155 0.000 1.123 152 D HN 0.638 nan 8.370 nan 0.000 0.540 153 I N -1.548 119.078 120.570 0.093 0.000 3.100 153 I HA 0.583 4.727 4.170 -0.043 0.000 0.312 153 I C -0.482 175.683 176.117 0.080 0.000 1.063 153 I CA -0.913 60.461 61.300 0.123 0.000 1.031 153 I CB 2.028 40.064 38.000 0.060 0.000 1.243 153 I HN 0.006 nan 8.210 nan 0.000 0.483 154 Q N 2.232 122.114 119.800 0.137 0.000 2.323 154 Q HA 0.593 4.907 4.340 -0.043 0.000 0.271 154 Q C -1.654 174.430 176.000 0.140 0.000 1.048 154 Q CA -0.885 54.963 55.803 0.075 0.000 0.792 154 Q CB 2.732 31.505 28.738 0.059 0.000 1.280 154 Q HN 0.747 nan 8.270 nan 0.000 0.441 155 V N -0.389 119.598 119.914 0.121 0.000 2.384 155 V HA 0.967 5.061 4.120 -0.043 0.000 0.287 155 V C -0.207 176.004 176.094 0.196 0.000 1.020 155 V CA -0.631 61.800 62.300 0.218 0.000 0.850 155 V CB 0.736 32.704 31.823 0.242 0.000 0.987 155 V HN 0.848 nan 8.190 nan 0.000 0.436 156 R N 2.857 123.432 120.500 0.126 0.000 2.758 156 R HA 0.985 5.299 4.340 -0.043 0.000 0.265 156 R C -0.773 175.625 176.300 0.165 0.000 1.016 156 R CA 0.042 56.090 56.100 -0.086 0.000 1.040 156 R CB 1.408 31.624 30.300 -0.139 0.000 1.152 156 R HN 1.402 nan 8.270 nan 0.000 0.503 157 W N -1.555 119.683 121.300 -0.105 0.000 2.962 157 W HA 0.734 5.367 4.660 -0.045 0.000 0.405 157 W C -0.596 175.834 176.519 -0.148 0.000 1.121 157 W CA -0.708 56.563 57.345 -0.123 0.000 1.164 157 W CB 1.234 30.589 29.460 -0.174 0.000 1.489 157 W HN 0.807 nan 8.180 nan 0.000 0.599 158 E N 0.920 121.201 120.200 0.134 0.000 2.308 158 E HA 0.539 4.863 4.350 -0.043 0.000 0.275 158 E C -0.479 176.187 176.600 0.109 0.000 0.890 158 E CA -0.942 55.472 56.400 0.022 0.000 0.754 158 E CB 2.252 31.967 29.700 0.025 0.000 1.207 158 E HN 0.788 nan 8.360 nan 0.000 0.426 159 A N 4.410 127.294 122.820 0.107 0.000 2.536 159 A HA 0.222 4.516 4.320 -0.043 0.000 0.234 159 A C -2.123 175.554 177.584 0.155 0.000 1.076 159 A CA -0.643 51.520 52.037 0.209 0.000 0.769 159 A CB -0.400 18.723 19.000 0.205 0.000 1.020 159 A HN 0.443 nan 8.150 nan 0.000 0.508 160 P HA 0.063 nan 4.420 nan 0.000 0.268 160 P C 0.455 177.806 177.300 0.086 0.000 1.205 160 P CA -0.289 62.873 63.100 0.104 0.000 0.771 160 P CB 0.577 32.334 31.700 0.095 0.000 0.858 161 R N 2.941 123.481 120.500 0.066 0.000 2.133 161 R HA -0.150 4.164 4.340 -0.043 0.000 0.247 161 R C 1.607 177.943 176.300 0.060 0.000 1.151 161 R CA 1.574 57.708 56.100 0.056 0.000 0.971 161 R CB -1.142 29.185 30.300 0.044 0.000 0.866 161 R HN 0.670 nan 8.270 nan 0.000 0.447 162 N N 0.274 119.011 118.700 0.062 0.000 2.575 162 N HA -0.036 4.678 4.740 -0.043 0.000 0.192 162 N C 1.048 176.604 175.510 0.077 0.000 1.200 162 N CA 0.879 53.970 53.050 0.068 0.000 0.897 162 N CB 0.168 38.695 38.487 0.066 0.000 0.990 162 N HN 0.136 nan 8.380 nan 0.000 0.449 163 A N 0.683 123.549 122.820 0.078 0.000 2.085 163 A HA 0.057 4.351 4.320 -0.043 0.000 0.208 163 A C 1.705 179.338 177.584 0.082 0.000 1.191 163 A CA 0.133 52.218 52.037 0.081 0.000 0.799 163 A CB 0.218 19.267 19.000 0.083 0.000 0.877 163 A HN 0.023 nan 8.150 nan 0.000 0.473 164 D N 0.549 120.994 120.400 0.075 0.000 2.092 164 D HA -0.158 4.456 4.640 -0.043 0.000 0.193 164 D C 1.692 178.030 176.300 0.062 0.000 0.994 164 D CA 1.306 55.344 54.000 0.064 0.000 0.828 164 D CB -0.244 40.588 40.800 0.054 0.000 0.963 164 D HN 0.315 nan 8.370 nan 0.000 0.450 165 I N 0.871 121.479 120.570 0.063 0.000 2.194 165 I HA -0.281 3.863 4.170 -0.043 0.000 0.246 165 I C 2.360 178.521 176.117 0.073 0.000 1.093 165 I CA 1.414 62.751 61.300 0.061 0.000 1.355 165 I CB -0.313 37.724 38.000 0.062 0.000 1.046 165 I HN -0.032 nan 8.210 nan 0.000 0.413 166 Q N 0.451 120.309 119.800 0.098 0.000 1.838 166 Q HA 0.086 4.400 4.340 -0.043 0.000 0.242 166 Q C -0.040 176.036 176.000 0.127 0.000 0.966 166 Q CA 0.718 56.602 55.803 0.136 0.000 0.870 166 Q CB 0.120 28.976 28.738 0.196 0.000 0.911 166 Q HN 0.154 nan 8.270 nan 0.000 0.434 167 K N -1.755 118.720 120.400 0.125 0.000 7.415 167 K HA -0.146 4.148 4.320 -0.043 0.000 0.652 167 K C -0.001 176.685 176.600 0.142 0.000 2.588 167 K CA 0.274 56.624 56.287 0.106 0.000 1.948 167 K CB -1.053 31.494 32.500 0.077 0.000 2.086 167 K HN 0.840 nan 8.250 nan 0.000 0.274 168 G N 2.174 111.051 108.800 0.128 0.000 2.338 168 G HA2 -0.235 3.699 3.960 -0.043 0.000 0.296 168 G HA3 -0.235 3.699 3.960 -0.043 0.000 0.296 168 G C -0.587 174.503 174.900 0.316 0.000 1.040 168 G CA 0.680 45.875 45.100 0.158 0.000 1.004 168 G HN 0.803 nan 8.290 nan 0.000 0.509 169 W N 0.743 122.044 121.300 0.001 0.000 4.332 169 W HA 0.270 4.904 4.660 -0.043 0.000 0.247 169 W C -0.141 176.369 176.519 -0.013 0.000 1.273 169 W CA -0.651 56.690 57.345 -0.008 0.000 1.330 169 W CB -0.320 29.141 29.460 0.001 0.000 1.065 169 W HN 0.720 nan 8.180 nan 0.000 0.555 170 M N 4.727 124.139 119.600 -0.314 0.000 4.031 170 M HA -0.176 4.278 4.480 -0.043 0.000 0.157 170 M C -1.436 174.805 176.300 -0.099 0.000 1.530 170 M CA 0.702 55.890 55.300 -0.186 0.000 1.092 170 M CB -1.696 30.876 32.600 -0.047 0.000 1.345 170 M HN 0.205 nan 8.290 nan 0.000 0.210 171 V N 5.594 125.420 119.914 -0.146 0.000 2.357 171 V HA 0.410 4.504 4.120 -0.043 0.000 0.281 171 V C 0.008 176.007 176.094 -0.159 0.000 1.015 171 V CA -0.748 61.487 62.300 -0.109 0.000 0.827 171 V CB 1.715 33.478 31.823 -0.099 0.000 1.018 171 V HN 0.610 nan 8.190 nan 0.000 0.432 172 L N 4.645 125.765 121.223 -0.171 0.000 2.418 172 L HA 0.562 4.876 4.340 -0.043 0.000 0.265 172 L C 0.368 176.961 176.870 -0.463 0.000 1.143 172 L CA 0.216 54.856 54.840 -0.334 0.000 0.809 172 L CB 1.256 43.090 42.059 -0.374 0.000 1.124 172 L HN 0.872 nan 8.230 nan 0.000 0.456 173 E N 1.586 121.444 120.200 -0.570 0.000 2.292 173 E HA 0.456 4.780 4.350 -0.043 0.000 0.272 173 E C -1.854 174.478 176.600 -0.447 0.000 0.881 173 E CA -0.733 55.419 56.400 -0.413 0.000 0.754 173 E CB 1.302 30.887 29.700 -0.191 0.000 1.201 173 E HN 0.328 nan 8.360 nan 0.000 0.425 174 Y N 0.906 121.297 120.300 0.151 0.000 2.409 174 Y HA 0.379 4.903 4.550 -0.042 0.000 0.339 174 Y C 0.037 175.987 175.900 0.082 0.000 1.033 174 Y CA -0.920 57.252 58.100 0.120 0.000 1.094 174 Y CB 1.974 40.576 38.460 0.237 0.000 1.210 174 Y HN 0.567 nan 8.280 nan 0.000 0.456 175 E N 3.819 124.105 120.200 0.144 0.000 2.186 175 E HA 0.208 4.532 4.350 -0.043 0.000 0.255 175 E C -1.631 174.920 176.600 -0.081 0.000 0.881 175 E CA -0.699 55.725 56.400 0.040 0.000 0.752 175 E CB 1.149 30.819 29.700 -0.051 0.000 1.176 175 E HN 0.503 nan 8.360 nan 0.000 0.421 176 L N 4.946 126.121 121.223 -0.079 0.000 2.349 176 L HA 0.293 4.607 4.340 -0.043 0.000 0.275 176 L C -0.477 176.431 176.870 0.063 0.000 1.115 176 L CA 0.259 55.036 54.840 -0.105 0.000 0.820 176 L CB 0.972 42.968 42.059 -0.106 0.000 1.135 176 L HN 0.669 nan 8.230 nan 0.000 0.445 177 Q N 4.864 124.730 119.800 0.109 0.000 2.379 177 Q HA 0.602 4.916 4.340 -0.043 0.000 0.278 177 Q C -1.897 174.403 176.000 0.499 0.000 1.068 177 Q CA -0.865 55.104 55.803 0.276 0.000 0.816 177 Q CB 2.364 31.168 28.738 0.109 0.000 1.387 177 Q HN 0.550 nan 8.270 nan 0.000 0.413 178 Y N -1.107 119.437 120.300 0.406 0.000 2.597 178 Y HA 0.803 5.324 4.550 -0.047 0.000 0.340 178 Y C -1.477 174.527 175.900 0.172 0.000 1.097 178 Y CA -1.095 57.240 58.100 0.392 0.000 1.037 178 Y CB 1.665 40.231 38.460 0.178 0.000 1.305 178 Y HN 0.986 nan 8.280 nan 0.000 0.463 179 K N -0.141 120.131 120.400 -0.214 0.000 2.615 179 K HA 0.410 4.704 4.320 -0.043 0.000 0.291 179 K C -1.421 174.959 176.600 -0.366 0.000 1.017 179 K CA -1.023 54.968 56.287 -0.494 0.000 0.882 179 K CB 2.195 34.096 32.500 -0.998 0.000 1.522 179 K HN 0.598 nan 8.250 nan 0.000 0.412 180 E N 0.753 120.670 120.200 -0.472 0.000 2.373 180 E HA 0.121 4.445 4.350 -0.043 0.000 0.267 180 E C 1.174 177.502 176.600 -0.454 0.000 1.032 180 E CA 0.683 56.694 56.400 -0.648 0.000 0.889 180 E CB 1.510 30.879 29.700 -0.551 0.000 0.984 180 E HN 0.705 nan 8.360 nan 0.000 0.425 181 V N 2.896 122.591 119.914 -0.366 0.000 2.944 181 V HA -0.332 3.762 4.120 -0.043 0.000 0.265 181 V C 1.429 177.394 176.094 -0.215 0.000 1.125 181 V CA 3.112 65.279 62.300 -0.223 0.000 1.145 181 V CB -1.229 30.483 31.823 -0.185 0.000 0.725 181 V HN 0.710 nan 8.190 nan 0.000 0.510 182 N N -0.795 117.760 118.700 -0.241 0.000 2.184 182 N HA 0.298 5.012 4.740 -0.043 0.000 0.234 182 N C 0.651 176.037 175.510 -0.206 0.000 1.282 182 N CA 0.450 53.383 53.050 -0.194 0.000 0.877 182 N CB 0.250 38.643 38.487 -0.158 0.000 1.184 182 N HN 0.825 nan 8.380 nan 0.000 0.510 183 E N -1.192 118.845 120.200 -0.271 0.000 2.855 183 E HA 0.588 4.912 4.350 -0.043 0.000 0.259 183 E C 1.232 177.675 176.600 -0.262 0.000 1.390 183 E CA 0.735 56.978 56.400 -0.262 0.000 1.069 183 E CB 0.962 30.469 29.700 -0.322 0.000 1.172 183 E HN 0.388 nan 8.360 nan 0.000 0.668 184 T N -0.461 113.951 114.554 -0.237 0.000 3.221 184 T HA 0.227 4.551 4.350 -0.043 0.000 0.250 184 T C 0.565 175.136 174.700 -0.215 0.000 0.988 184 T CA 0.631 62.614 62.100 -0.197 0.000 1.163 184 T CB -0.298 68.501 68.868 -0.116 0.000 1.098 184 T HN 0.415 nan 8.240 nan 0.000 0.422 185 K N 0.728 121.023 120.400 -0.175 0.000 2.205 185 K HA 0.528 4.822 4.320 -0.043 0.000 0.279 185 K C -1.007 175.483 176.600 -0.184 0.000 1.027 185 K CA -0.780 55.444 56.287 -0.105 0.000 0.932 185 K CB -0.319 32.148 32.500 -0.055 0.000 1.032 185 K HN 0.470 nan 8.250 nan 0.000 0.466 186 W N 1.986 123.206 121.300 -0.134 0.000 2.266 186 W HA 0.352 4.980 4.660 -0.053 0.000 0.317 186 W C 0.472 176.874 176.519 -0.196 0.000 1.310 186 W CA -0.048 57.191 57.345 -0.177 0.000 1.207 186 W CB 0.970 30.331 29.460 -0.165 0.000 1.199 186 W HN 0.490 nan 8.180 nan 0.000 0.544 187 K N 3.205 123.509 120.400 -0.161 0.000 2.339 187 K HA 0.289 4.583 4.320 -0.043 0.000 0.286 187 K C -0.350 176.228 176.600 -0.036 0.000 1.050 187 K CA 0.069 56.220 56.287 -0.226 0.000 0.956 187 K CB 0.335 32.455 32.500 -0.633 0.000 0.990 187 K HN 0.279 nan 8.250 nan 0.000 0.475 188 M N 2.924 122.565 119.600 0.069 0.000 2.478 188 M HA 0.467 4.921 4.480 -0.043 0.000 0.327 188 M C -0.128 176.274 176.300 0.170 0.000 1.187 188 M CA -0.118 55.258 55.300 0.127 0.000 1.022 188 M CB 1.542 34.184 32.600 0.070 0.000 1.629 188 M HN 0.353 nan 8.290 nan 0.000 0.461 189 M N 0.391 120.094 119.600 0.171 0.000 2.644 189 M HA 0.354 4.808 4.480 -0.043 0.000 0.316 189 M C -0.822 175.539 176.300 0.102 0.000 1.200 189 M CA -0.994 54.392 55.300 0.142 0.000 0.944 189 M CB 1.621 34.296 32.600 0.125 0.000 1.691 189 M HN 0.534 nan 8.290 nan 0.000 0.471 190 D N 3.390 123.845 120.400 0.091 0.000 2.414 190 D HA 0.145 4.759 4.640 -0.043 0.000 0.242 190 D C -2.106 174.257 176.300 0.105 0.000 1.129 190 D CA -0.712 53.340 54.000 0.087 0.000 0.885 190 D CB 0.370 41.214 40.800 0.072 0.000 1.198 190 D HN 0.207 nan 8.370 nan 0.000 0.437 191 P HA 0.025 nan 4.420 nan 0.000 0.261 191 P C -0.259 177.116 177.300 0.126 0.000 1.203 191 P CA -0.054 63.126 63.100 0.132 0.000 0.767 191 P CB 0.176 31.950 31.700 0.124 0.000 0.785 192 I N 1.611 122.296 120.570 0.191 0.000 2.493 192 I HA 0.245 4.389 4.170 -0.043 0.000 0.298 192 I C 0.875 177.149 176.117 0.263 0.000 0.998 192 I CA -1.290 60.134 61.300 0.206 0.000 1.137 192 I CB 1.755 39.896 38.000 0.235 0.000 1.310 192 I HN 0.185 nan 8.210 nan 0.000 0.445 193 L N 3.018 124.346 121.223 0.174 0.000 2.478 193 L HA 0.021 4.335 4.340 -0.043 0.000 0.223 193 L C 1.259 178.283 176.870 0.258 0.000 1.140 193 L CA 0.468 55.409 54.840 0.168 0.000 0.842 193 L CB -0.610 41.493 42.059 0.074 0.000 0.953 193 L HN 0.810 nan 8.230 nan 0.000 0.452 194 T N -3.723 110.956 114.554 0.208 0.000 2.918 194 T HA 0.185 4.509 4.350 -0.043 0.000 0.283 194 T C 0.982 175.617 174.700 -0.107 0.000 1.001 194 T CA -0.292 61.840 62.100 0.052 0.000 1.041 194 T CB 1.361 70.205 68.868 -0.039 0.000 1.028 194 T HN 0.150 nan 8.240 nan 0.000 0.511 195 T N -1.249 113.022 114.554 -0.473 0.000 3.312 195 T HA 0.410 4.734 4.350 -0.043 0.000 0.251 195 T C -0.034 173.645 174.700 -1.702 0.000 1.012 195 T CA -0.619 60.676 62.100 -1.342 0.000 0.925 195 T CB -0.750 67.548 68.868 -0.950 0.000 1.049 195 T HN 0.547 nan 8.240 nan 0.000 0.583 196 S N 0.043 115.081 115.700 -1.102 0.000 2.562 196 S HA 0.628 5.072 4.470 -0.043 0.000 0.274 196 S C -1.409 173.029 174.600 -0.270 0.000 1.160 196 S CA -0.807 56.982 58.200 -0.684 0.000 0.933 196 S CB 2.127 65.113 63.200 -0.356 0.000 1.100 196 S HN 0.282 nan 8.310 nan 0.000 0.468 197 V N 4.212 124.095 119.914 -0.052 0.000 2.808 197 V HA 0.735 4.829 4.120 -0.043 0.000 0.308 197 V C -2.550 173.507 176.094 -0.061 0.000 1.099 197 V CA -2.135 60.178 62.300 0.021 0.000 0.920 197 V CB 2.606 34.544 31.823 0.192 0.000 1.014 197 V HN 0.728 nan 8.190 nan 0.000 0.425 198 P HA 0.406 nan 4.420 nan 0.000 0.281 198 P C -1.320 175.671 177.300 -0.514 0.000 1.249 198 P CA -0.242 62.668 63.100 -0.318 0.000 0.810 198 P CB 1.814 33.280 31.700 -0.389 0.000 1.008 199 V N 3.163 122.813 119.914 -0.440 0.000 2.495 199 V HA 0.350 4.444 4.120 -0.043 0.000 0.298 199 V C -0.409 175.510 176.094 -0.291 0.000 1.031 199 V CA -0.447 61.554 62.300 -0.497 0.000 0.871 199 V CB 0.884 32.389 31.823 -0.529 0.000 0.988 199 V HN 0.433 nan 8.190 nan 0.000 0.432 200 Y N 1.083 121.288 120.300 -0.157 0.000 2.602 200 Y HA 0.541 5.065 4.550 -0.044 0.000 0.330 200 Y C 1.362 177.206 175.900 -0.094 0.000 1.114 200 Y CA -1.422 56.617 58.100 -0.102 0.000 1.182 200 Y CB 1.546 39.964 38.460 -0.069 0.000 1.305 200 Y HN 0.726 nan 8.280 nan 0.000 0.502 201 S N -0.942 114.804 115.700 0.076 0.000 3.380 201 S HA -0.174 4.270 4.470 -0.043 0.000 0.300 201 S C -0.256 174.400 174.600 0.094 0.000 1.255 201 S CA 0.277 58.454 58.200 -0.037 0.000 0.963 201 S CB -2.066 61.099 63.200 -0.057 0.000 1.106 201 S HN 0.456 nan 8.310 nan 0.000 0.629 202 L N 0.852 122.097 121.223 0.037 0.000 2.416 202 L HA 0.246 4.560 4.340 -0.043 0.000 0.272 202 L C 0.643 177.604 176.870 0.150 0.000 1.161 202 L CA -0.004 54.806 54.840 -0.049 0.000 0.845 202 L CB 0.264 42.042 42.059 -0.468 0.000 1.119 202 L HN 0.025 nan 8.230 nan 0.000 0.464 203 K N 1.864 122.425 120.400 0.268 0.000 2.349 203 K HA 0.043 4.337 4.320 -0.043 0.000 0.289 203 K C 0.852 177.539 176.600 0.145 0.000 1.064 203 K CA -0.114 56.274 56.287 0.167 0.000 0.947 203 K CB 1.246 33.823 32.500 0.128 0.000 1.007 203 K HN 0.349 nan 8.250 nan 0.000 0.478 204 V N 2.193 122.148 119.914 0.069 0.000 2.527 204 V HA -0.257 3.837 4.120 -0.043 0.000 0.255 204 V C -0.134 176.003 176.094 0.072 0.000 1.081 204 V CA 2.048 64.386 62.300 0.063 0.000 1.092 204 V CB -0.164 31.682 31.823 0.039 0.000 0.673 204 V HN 0.789 nan 8.190 nan 0.000 0.470 205 D N 0.054 120.489 120.400 0.058 0.000 2.513 205 D HA 0.400 5.014 4.640 -0.043 0.000 0.295 205 D C -0.487 175.833 176.300 0.034 0.000 1.202 205 D CA -0.039 53.990 54.000 0.048 0.000 0.849 205 D CB 0.422 41.236 40.800 0.023 0.000 1.116 205 D HN 0.279 nan 8.370 nan 0.000 0.502 206 K N 0.950 121.396 120.400 0.076 0.000 2.535 206 K HA 0.251 4.545 4.320 -0.043 0.000 0.250 206 K C -0.814 175.792 176.600 0.011 0.000 0.948 206 K CA -0.708 55.576 56.287 -0.006 0.000 0.796 206 K CB 2.877 35.356 32.500 -0.034 0.000 1.216 206 K HN 0.160 nan 8.250 nan 0.000 0.432 207 E N 2.231 122.369 120.200 -0.103 0.000 2.354 207 E HA 0.161 4.485 4.350 -0.043 0.000 0.269 207 E C -1.234 175.245 176.600 -0.202 0.000 1.036 207 E CA -0.094 56.275 56.400 -0.052 0.000 0.876 207 E CB 0.622 30.274 29.700 -0.080 0.000 1.009 207 E HN 0.327 nan 8.360 nan 0.000 0.416 208 Y N 1.135 121.433 120.300 -0.005 0.000 2.545 208 Y HA 0.299 4.821 4.550 -0.047 0.000 0.348 208 Y C -0.446 175.523 175.900 0.115 0.000 1.002 208 Y CA -0.812 57.293 58.100 0.008 0.000 1.039 208 Y CB 2.169 40.609 38.460 -0.034 0.000 1.271 208 Y HN 0.437 nan 8.280 nan 0.000 0.467 209 E N 1.685 122.027 120.200 0.236 0.000 2.199 209 E HA 0.587 4.911 4.350 -0.043 0.000 0.265 209 E C -1.564 175.234 176.600 0.330 0.000 0.882 209 E CA -0.805 55.742 56.400 0.245 0.000 0.759 209 E CB 2.570 32.404 29.700 0.223 0.000 1.148 209 E HN 0.217 nan 8.360 nan 0.000 0.412 210 V N 3.932 123.978 119.914 0.220 0.000 2.444 210 V HA 0.455 4.549 4.120 -0.043 0.000 0.294 210 V C -0.306 175.826 176.094 0.062 0.000 1.022 210 V CA -0.746 61.678 62.300 0.207 0.000 0.850 210 V CB 1.307 33.182 31.823 0.086 0.000 0.992 210 V HN 0.649 nan 8.190 nan 0.000 0.426 211 R N 3.630 124.119 120.500 -0.018 0.000 2.686 211 R HA 0.914 5.228 4.340 -0.043 0.000 0.283 211 R C -1.831 174.391 176.300 -0.130 0.000 0.978 211 R CA -0.740 55.256 56.100 -0.174 0.000 0.897 211 R CB 2.384 32.405 30.300 -0.466 0.000 1.192 211 R HN 0.447 nan 8.270 nan 0.000 0.457 212 V N 2.848 122.683 119.914 -0.130 0.000 2.823 212 V HA 0.700 4.794 4.120 -0.043 0.000 0.312 212 V C -0.902 175.114 176.094 -0.128 0.000 1.072 212 V CA -0.847 61.316 62.300 -0.228 0.000 0.937 212 V CB 1.967 33.359 31.823 -0.717 0.000 1.013 212 V HN 1.010 nan 8.190 nan 0.000 0.430 213 R N 3.563 123.947 120.500 -0.193 0.000 2.939 213 R HA 0.925 5.239 4.340 -0.043 0.000 0.254 213 R C -0.757 175.525 176.300 -0.029 0.000 1.123 213 R CA -0.330 55.603 56.100 -0.278 0.000 1.020 213 R CB 1.932 31.737 30.300 -0.826 0.000 1.206 213 R HN 0.811 nan 8.270 nan 0.000 0.491 214 S N -0.431 115.295 115.700 0.043 0.000 2.667 214 S HA 0.659 5.103 4.470 -0.043 0.000 0.292 214 S C -0.957 173.614 174.600 -0.048 0.000 1.126 214 S CA -0.950 57.277 58.200 0.046 0.000 0.881 214 S CB 2.208 65.412 63.200 0.008 0.000 1.132 214 S HN 0.754 nan 8.310 nan 0.000 0.492 215 K N 0.074 120.316 120.400 -0.264 0.000 2.551 215 K HA 0.377 4.671 4.320 -0.043 0.000 0.269 215 K C -1.619 174.771 176.600 -0.351 0.000 0.949 215 K CA -0.531 55.508 56.287 -0.414 0.000 0.849 215 K CB 1.924 33.909 32.500 -0.858 0.000 1.411 215 K HN 0.705 nan 8.250 nan 0.000 0.432 216 Q N 1.413 121.028 119.800 -0.309 0.000 2.314 216 Q HA 0.294 4.608 4.340 -0.043 0.000 0.258 216 Q C -0.686 175.153 176.000 -0.268 0.000 0.954 216 Q CA 0.243 55.882 55.803 -0.273 0.000 0.890 216 Q CB 1.062 29.643 28.738 -0.262 0.000 1.210 216 Q HN 0.596 nan 8.270 nan 0.000 0.410 217 R N 4.579 124.939 120.500 -0.232 0.000 2.633 217 R HA 0.025 4.339 4.340 -0.043 0.000 0.357 217 R C 0.106 176.298 176.300 -0.181 0.000 0.923 217 R CA 0.741 56.728 56.100 -0.189 0.000 1.046 217 R CB -1.828 28.381 30.300 -0.151 0.000 0.924 217 R HN 1.050 nan 8.270 nan 0.000 0.413 218 N N 0.815 119.409 118.700 -0.175 0.000 2.620 218 N HA -0.251 4.463 4.740 -0.043 0.000 0.293 218 N C -0.602 174.815 175.510 -0.155 0.000 1.178 218 N CA 0.758 53.717 53.050 -0.153 0.000 0.750 218 N CB -1.333 37.088 38.487 -0.109 0.000 0.949 218 N HN 1.713 nan 8.380 nan 0.000 0.555 219 S N -1.132 114.461 115.700 -0.179 0.000 2.727 219 S HA 0.617 5.061 4.470 -0.043 0.000 0.275 219 S C 0.355 174.836 174.600 -0.198 0.000 0.995 219 S CA 0.252 58.348 58.200 -0.174 0.000 0.893 219 S CB 1.077 64.166 63.200 -0.185 0.000 1.135 219 S HN 1.992 nan 8.310 nan 0.000 0.460 220 G N 1.926 110.622 108.800 -0.173 0.000 2.564 220 G HA2 0.023 3.957 3.960 -0.043 0.000 0.273 220 G HA3 0.023 3.957 3.960 -0.043 0.000 0.273 220 G C -0.373 174.420 174.900 -0.178 0.000 1.242 220 G CA 1.148 46.144 45.100 -0.172 0.000 0.951 220 G HN 2.395 nan 8.290 nan 0.000 0.564 221 N N -3.296 115.291 118.700 -0.189 0.000 3.106 221 N HA 0.565 5.279 4.740 -0.043 0.000 0.253 221 N C -0.894 174.492 175.510 -0.207 0.000 1.506 221 N CA -1.101 51.835 53.050 -0.191 0.000 0.876 221 N CB 0.660 39.094 38.487 -0.089 0.000 1.452 221 N HN 0.656 nan 8.380 nan 0.000 0.542 222 Y N -0.355 119.856 120.300 -0.148 0.000 2.457 222 Y HA 0.388 4.913 4.550 -0.042 0.000 0.341 222 Y C 1.594 177.374 175.900 -0.201 0.000 1.240 222 Y CA 0.857 58.841 58.100 -0.193 0.000 1.437 222 Y CB 0.502 38.816 38.460 -0.243 0.000 1.328 222 Y HN 0.720 nan 8.280 nan 0.000 0.588 223 G N 1.219 110.004 108.800 -0.024 0.000 2.509 223 G HA2 0.324 4.258 3.960 -0.043 0.000 0.269 223 G HA3 0.324 4.258 3.960 -0.043 0.000 0.269 223 G C -0.662 174.128 174.900 -0.183 0.000 1.416 223 G CA -0.731 44.316 45.100 -0.089 0.000 1.052 223 G HN 0.638 nan 8.290 nan 0.000 0.542 224 E N -1.289 118.816 120.200 -0.160 0.000 2.385 224 E HA 0.348 4.672 4.350 -0.043 0.000 0.254 224 E C -0.819 175.616 176.600 -0.276 0.000 1.228 224 E CA -0.301 55.983 56.400 -0.192 0.000 0.956 224 E CB 0.751 30.416 29.700 -0.058 0.000 1.116 224 E HN 0.238 nan 8.360 nan 0.000 0.507 225 F N 0.759 120.634 119.950 -0.125 0.000 2.370 225 F HA 0.092 4.596 4.527 -0.039 0.000 0.324 225 F C 1.253 176.975 175.800 -0.130 0.000 1.116 225 F CA -0.525 57.376 58.000 -0.166 0.000 1.123 225 F CB 0.870 39.725 39.000 -0.243 0.000 1.238 225 F HN 0.362 nan 8.300 nan 0.000 0.536 226 S N 0.789 116.533 115.700 0.073 0.000 2.612 226 S HA 0.043 4.487 4.470 -0.043 0.000 0.253 226 S C -0.121 174.477 174.600 -0.003 0.000 1.346 226 S CA -0.947 57.258 58.200 0.007 0.000 0.976 226 S CB 0.246 63.422 63.200 -0.039 0.000 0.949 226 S HN 0.644 nan 8.310 nan 0.000 0.584 227 E N 0.443 120.634 120.200 -0.014 0.000 2.360 227 E HA 0.151 4.475 4.350 -0.043 0.000 0.269 227 E C -0.464 176.088 176.600 -0.080 0.000 1.022 227 E CA -0.738 55.642 56.400 -0.033 0.000 0.887 227 E CB 1.030 30.722 29.700 -0.012 0.000 0.990 227 E HN 0.453 nan 8.360 nan 0.000 0.426 228 V N 5.845 125.671 119.914 -0.147 0.000 2.508 228 V HA 0.126 4.220 4.120 -0.043 0.000 0.281 228 V C 0.318 176.185 176.094 -0.379 0.000 1.041 228 V CA -0.441 61.713 62.300 -0.243 0.000 1.016 228 V CB 0.427 32.100 31.823 -0.250 0.000 0.984 228 V HN 0.691 nan 8.190 nan 0.000 0.478 229 L N 7.076 128.161 121.223 -0.231 0.000 2.397 229 L HA 0.363 4.677 4.340 -0.043 0.000 0.271 229 L C -1.117 175.620 176.870 -0.221 0.000 1.148 229 L CA -0.287 54.472 54.840 -0.134 0.000 0.825 229 L CB 0.847 42.925 42.059 0.032 0.000 1.117 229 L HN 0.638 nan 8.230 nan 0.000 0.456 230 Y N 2.828 123.200 120.300 0.119 0.000 2.345 230 Y HA 0.318 4.883 4.550 0.024 0.000 0.331 230 Y C -0.014 175.941 175.900 0.092 0.000 0.959 230 Y CA -0.743 57.412 58.100 0.091 0.000 1.204 230 Y CB 1.606 40.117 38.460 0.084 0.000 1.135 230 Y HN 0.109 nan 8.280 nan 0.000 0.477 231 V N 3.759 123.743 119.914 0.115 0.000 2.383 231 V HA 0.498 4.592 4.120 -0.043 0.000 0.275 231 V C -0.037 176.047 176.094 -0.016 0.000 1.036 231 V CA -0.588 61.586 62.300 -0.210 0.000 0.889 231 V CB 1.305 32.755 31.823 -0.622 0.000 0.985 231 V HN 0.813 nan 8.190 nan 0.000 0.459 232 T N 3.596 118.182 114.554 0.052 0.000 2.840 232 T HA 0.729 5.053 4.350 -0.043 0.000 0.287 232 T C -0.872 173.919 174.700 0.152 0.000 0.991 232 T CA -0.646 61.528 62.100 0.123 0.000 0.964 232 T CB 0.961 69.921 68.868 0.153 0.000 0.954 232 T HN 0.278 nan 8.240 nan 0.000 0.438 233 L N 5.368 126.655 121.223 0.106 0.000 2.292 233 L HA 0.534 4.848 4.340 -0.043 0.000 0.284 233 L C -1.881 175.068 176.870 0.131 0.000 1.065 233 L CA -2.201 52.717 54.840 0.131 0.000 0.806 233 L CB 1.146 43.244 42.059 0.065 0.000 1.175 233 L HN 0.494 nan 8.230 nan 0.000 0.431 234 P HA 0.047 nan 4.420 nan 0.000 0.278 234 P C -1.128 176.217 177.300 0.075 0.000 1.238 234 P CA -0.667 62.494 63.100 0.103 0.000 0.794 234 P CB 1.160 32.923 31.700 0.105 0.000 0.955 235 Q N 2.704 122.537 119.800 0.054 0.000 2.325 235 Q HA 0.183 4.497 4.340 -0.043 0.000 0.256 235 Q C 0.020 176.043 176.000 0.037 0.000 1.142 235 Q CA 0.453 56.279 55.803 0.039 0.000 0.902 235 Q CB -0.366 28.389 28.738 0.028 0.000 1.350 235 Q HN 0.410 nan 8.270 nan 0.000 0.449 236 M N 0.000 119.624 119.600 0.039 0.000 2.572 236 M HA 0.000 4.454 4.480 -0.043 0.000 0.227 236 M CA 0.000 55.321 55.300 0.035 0.000 0.988 236 M CB 0.000 32.624 32.600 0.041 0.000 1.302 236 M HN 0.000 nan 8.290 nan 0.000 0.411