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 1egm_1_B DATA FIRST_RESID 46 DATA SEQUENCE GFLTEVGEAR QGTQQDEVII AVGPAFGLAQ TVNIVGIPHK SILREVIAGI DATA SEQUENCE EEEGIKARVI RCFKSSDVAF VAVEGNRLSG SGISIGIQSK GTTVIHQQGL DATA SEQUENCE PPLSNLELFP QAPLLTLETY RQIGKNAARY AKRESPQPVP TLNDQMARPK DATA SEQUENCE YQAKSAILHI KETKYVVTGK NPQELRVA 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 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 46 G C 0.000 174.953 174.900 0.089 0.000 0.946 46 G CA 0.000 45.141 45.100 0.068 0.000 0.502 47 F N -0.067 119.891 119.950 0.013 0.000 2.769 47 F HA 0.650 5.177 4.527 0.000 0.000 0.304 47 F C -0.121 175.699 175.800 0.033 0.000 1.158 47 F CA -0.948 57.064 58.000 0.020 0.000 1.398 47 F CB 0.147 39.159 39.000 0.020 0.000 1.094 47 F HN -0.027 nan 8.300 nan 0.000 0.553 48 L N 1.297 122.243 121.223 -0.463 0.000 2.376 48 L HA 0.475 4.815 4.340 0.000 0.000 0.275 48 L C -0.692 176.072 176.870 -0.175 0.000 0.987 48 L CA -0.567 54.030 54.840 -0.406 0.000 0.828 48 L CB 2.201 43.925 42.059 -0.560 0.000 1.249 48 L HN -0.052 nan 8.230 nan 0.000 0.409 49 T N 1.357 115.851 114.554 -0.100 0.000 2.792 49 T HA 0.284 4.634 4.350 0.000 0.000 0.280 49 T C -0.378 174.304 174.700 -0.030 0.000 0.990 49 T CA -0.615 61.457 62.100 -0.048 0.000 0.960 49 T CB 1.549 70.404 68.868 -0.022 0.000 0.939 49 T HN 0.420 nan 8.240 nan 0.000 0.439 50 E N 1.934 122.128 120.200 -0.010 0.000 2.180 50 E HA 0.218 4.568 4.350 0.000 0.000 0.283 50 E C 1.012 177.619 176.600 0.011 0.000 1.061 50 E CA -0.321 56.088 56.400 0.015 0.000 0.861 50 E CB 0.690 30.420 29.700 0.050 0.000 1.056 50 E HN 0.537 nan 8.360 nan 0.000 0.407 51 V N 0.961 120.880 119.914 0.010 0.000 3.444 51 V HA 0.524 4.644 4.120 0.000 0.000 0.308 51 V C 0.521 176.621 176.094 0.010 0.000 1.371 51 V CA 0.368 62.672 62.300 0.007 0.000 1.141 51 V CB -0.311 31.514 31.823 0.003 0.000 1.037 51 V HN 0.676 nan 8.190 nan 0.000 0.433 52 G N 0.408 109.218 108.800 0.017 0.000 2.375 52 G HA2 0.035 3.995 3.960 0.000 0.000 0.663 52 G HA3 0.035 3.995 3.960 0.000 0.000 0.663 52 G C -0.759 174.157 174.900 0.026 0.000 1.391 52 G CA -0.315 44.794 45.100 0.015 0.000 0.949 52 G HN 0.695 nan 8.290 nan 0.000 0.646 53 E N 0.472 120.685 120.200 0.022 0.000 2.417 53 E HA 0.487 4.837 4.350 0.000 0.000 0.261 53 E C 0.928 177.544 176.600 0.027 0.000 1.000 53 E CA 0.162 56.581 56.400 0.032 0.000 0.919 53 E CB 0.631 30.342 29.700 0.018 0.000 0.955 53 E HN 1.299 nan 8.360 nan 0.000 0.455 54 A N 5.362 128.202 122.820 0.033 0.000 2.445 54 A HA 0.223 4.543 4.320 0.000 0.000 0.242 54 A C -0.123 177.470 177.584 0.015 0.000 1.075 54 A CA -0.105 51.944 52.037 0.019 0.000 0.777 54 A CB 0.402 19.411 19.000 0.015 0.000 1.013 54 A HN 0.768 nan 8.150 nan 0.000 0.493 55 R N 1.142 121.648 120.500 0.009 0.000 2.720 55 R HA 0.419 4.759 4.340 0.000 0.000 0.272 55 R C -0.150 176.153 176.300 0.005 0.000 0.991 55 R CA -0.812 55.293 56.100 0.007 0.000 1.010 55 R CB 0.967 31.270 30.300 0.006 0.000 1.141 55 R HN 0.874 nan 8.270 nan 0.000 0.494 56 Q N 0.557 120.360 119.800 0.005 0.000 2.392 56 Q HA 0.130 4.470 4.340 0.000 0.000 0.262 56 Q C -0.009 175.993 176.000 0.004 0.000 1.003 56 Q CA -0.075 55.730 55.803 0.004 0.000 0.888 56 Q CB 0.966 29.706 28.738 0.004 0.000 1.260 56 Q HN 0.807 nan 8.270 nan 0.000 0.435 57 G N 0.714 109.516 108.800 0.003 0.000 2.527 57 G HA2 0.188 4.148 3.960 0.000 0.000 0.248 57 G HA3 0.188 4.148 3.960 0.000 0.000 0.248 57 G C 0.528 175.431 174.900 0.005 0.000 1.231 57 G CA 0.159 45.262 45.100 0.004 0.000 0.838 57 G HN 0.782 nan 8.290 nan 0.000 0.570 58 T N -2.267 112.290 114.554 0.005 0.000 3.003 58 T HA 0.310 4.660 4.350 0.000 0.000 0.261 58 T C 0.488 175.191 174.700 0.006 0.000 1.003 58 T CA -0.035 62.068 62.100 0.005 0.000 0.917 58 T CB 0.460 69.331 68.868 0.005 0.000 1.084 58 T HN 0.394 nan 8.240 nan 0.000 0.522 59 Q N 0.662 120.467 119.800 0.007 0.000 2.421 59 Q HA 0.362 4.702 4.340 0.000 0.000 0.280 59 Q C -0.918 175.088 176.000 0.011 0.000 1.085 59 Q CA -0.524 55.284 55.803 0.008 0.000 0.807 59 Q CB 2.125 30.867 28.738 0.007 0.000 1.405 59 Q HN 0.232 nan 8.270 nan 0.000 0.419 60 Q N 2.104 121.912 119.800 0.012 0.000 3.254 60 Q HA 0.003 4.343 4.340 0.000 0.000 0.315 60 Q C -0.504 175.506 176.000 0.016 0.000 1.405 60 Q CA 0.263 56.075 55.803 0.016 0.000 0.966 60 Q CB 0.063 28.812 28.738 0.019 0.000 1.706 60 Q HN 0.493 nan 8.270 nan 0.000 0.525 61 D N -1.006 119.402 120.400 0.014 0.000 2.527 61 D HA 0.019 4.659 4.640 0.000 0.000 0.224 61 D C -0.013 176.295 176.300 0.013 0.000 1.217 61 D CA -0.090 53.918 54.000 0.013 0.000 0.819 61 D CB 0.348 41.154 40.800 0.010 0.000 1.061 61 D HN 0.460 nan 8.370 nan 0.000 0.515 62 E N -1.174 119.035 120.200 0.016 0.000 2.446 62 E HA 0.662 5.012 4.350 0.000 0.000 0.276 62 E C -1.418 175.194 176.600 0.020 0.000 0.969 62 E CA -1.243 55.166 56.400 0.015 0.000 0.800 62 E CB 2.203 31.909 29.700 0.009 0.000 1.341 62 E HN -0.159 nan 8.360 nan 0.000 0.460 63 V N 1.683 121.607 119.914 0.018 0.000 2.588 63 V HA 0.378 4.498 4.120 0.000 0.000 0.304 63 V C -0.529 175.569 176.094 0.007 0.000 1.042 63 V CA -0.686 61.627 62.300 0.022 0.000 0.877 63 V CB 1.672 33.517 31.823 0.036 0.000 0.996 63 V HN 0.631 nan 8.190 nan 0.000 0.425 64 I N 5.370 125.941 120.570 0.001 0.000 2.365 64 I HA 0.392 4.562 4.170 0.000 0.000 0.291 64 I C -0.356 175.742 176.117 -0.032 0.000 1.004 64 I CA -0.223 61.066 61.300 -0.018 0.000 1.311 64 I CB 1.321 39.307 38.000 -0.023 0.000 1.401 64 I HN 0.445 nan 8.210 nan 0.000 0.491 65 I N 6.535 127.070 120.570 -0.058 0.000 2.297 65 I HA 0.363 4.533 4.170 0.000 0.000 0.291 65 I C 0.320 176.350 176.117 -0.145 0.000 1.033 65 I CA -0.215 61.026 61.300 -0.098 0.000 1.253 65 I CB 1.092 39.020 38.000 -0.120 0.000 1.396 65 I HN 0.554 nan 8.210 nan 0.000 0.476 66 A N 7.322 130.057 122.820 -0.142 0.000 2.249 66 A HA 0.703 5.023 4.320 0.000 0.000 0.314 66 A C -0.159 177.276 177.584 -0.249 0.000 1.290 66 A CA -0.508 51.429 52.037 -0.167 0.000 0.893 66 A CB 0.715 19.651 19.000 -0.107 0.000 1.165 66 A HN 0.601 nan 8.150 nan 0.000 0.530 67 V N 0.953 120.661 119.914 -0.343 0.000 2.881 67 V HA 0.946 5.066 4.120 0.000 0.000 0.316 67 V C 0.659 176.590 176.094 -0.272 0.000 1.070 67 V CA -0.241 61.779 62.300 -0.468 0.000 0.976 67 V CB 1.100 32.349 31.823 -0.956 0.000 1.038 67 V HN 1.135 nan 8.190 nan 0.000 0.446 68 G N 1.338 110.055 108.800 -0.138 0.000 2.636 68 G HA2 0.444 4.404 3.960 0.000 0.000 0.246 68 G HA3 0.444 4.404 3.960 0.000 0.000 0.246 68 G C -1.288 173.552 174.900 -0.101 0.000 1.216 68 G CA -0.700 44.367 45.100 -0.055 0.000 0.854 68 G HN 0.746 nan 8.290 nan 0.000 0.572 69 P HA -0.008 nan 4.420 nan 0.000 0.230 69 P C 0.936 178.191 177.300 -0.076 0.000 1.158 69 P CA 1.323 64.329 63.100 -0.157 0.000 0.769 69 P CB 0.427 32.141 31.700 0.024 0.000 0.807 70 A N -1.603 121.195 122.820 -0.037 0.000 2.470 70 A HA 0.237 4.557 4.320 0.000 0.000 0.251 70 A C 0.336 177.919 177.584 -0.003 0.000 1.245 70 A CA -0.567 51.386 52.037 -0.140 0.000 0.932 70 A CB -0.897 18.038 19.000 -0.109 0.000 1.037 70 A HN 0.064 nan 8.150 nan 0.000 0.522 71 F N 1.340 121.220 119.950 -0.117 0.000 2.578 71 F HA 0.386 4.913 4.527 0.000 0.000 0.381 71 F C 1.498 177.278 175.800 -0.034 0.000 1.069 71 F CA 1.324 59.244 58.000 -0.134 0.000 1.231 71 F CB 0.522 39.364 39.000 -0.264 0.000 1.086 71 F HN 0.391 nan 8.300 nan 0.000 0.564 72 G N 5.046 113.832 108.800 -0.024 0.000 2.187 72 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 72 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 72 G C 0.358 175.257 174.900 -0.002 0.000 1.000 72 G CA 0.927 46.081 45.100 0.089 0.000 0.718 72 G HN 0.663 nan 8.290 nan 0.000 0.519 73 L N -1.641 119.560 121.223 -0.037 0.000 3.361 73 L HA 0.631 4.971 4.340 0.000 0.000 0.187 73 L C 2.789 179.598 176.870 -0.101 0.000 1.335 73 L CA 0.348 55.133 54.840 -0.091 0.000 1.736 73 L CB -0.926 41.041 42.059 -0.153 0.000 1.878 73 L HN 0.063 nan 8.230 nan 0.000 0.899 74 A N -0.699 122.015 122.820 -0.177 0.000 2.015 74 A HA -0.046 4.274 4.320 0.000 0.000 0.219 74 A C 0.946 178.500 177.584 -0.051 0.000 1.163 74 A CA 1.079 53.051 52.037 -0.107 0.000 0.646 74 A CB -0.357 18.565 19.000 -0.129 0.000 0.806 74 A HN 0.532 nan 8.150 nan 0.000 0.448 75 Q N -1.418 118.355 119.800 -0.045 0.000 2.309 75 Q HA 0.478 4.818 4.340 0.000 0.000 0.264 75 Q C 0.213 176.086 176.000 -0.213 0.000 1.008 75 Q CA 0.244 56.012 55.803 -0.058 0.000 0.853 75 Q CB 1.673 30.445 28.738 0.057 0.000 1.314 75 Q HN 0.382 nan 8.270 nan 0.000 0.448 76 T N -3.065 111.192 114.554 -0.496 0.000 3.130 76 T HA 0.308 4.658 4.350 0.000 0.000 0.288 76 T C 0.047 174.162 174.700 -0.976 0.000 0.936 76 T CA -0.036 61.663 62.100 -0.668 0.000 0.897 76 T CB 0.116 68.838 68.868 -0.243 0.000 1.178 76 T HN 0.371 nan 8.240 nan 0.000 0.543 77 V N 0.294 119.659 119.914 -0.914 0.000 3.078 77 V HA 0.808 4.928 4.120 0.000 0.000 0.311 77 V C -0.620 175.294 176.094 -0.300 0.000 1.138 77 V CA -1.411 60.568 62.300 -0.536 0.000 1.007 77 V CB 1.725 33.411 31.823 -0.228 0.000 1.045 77 V HN 0.401 nan 8.190 nan 0.000 0.432 78 N N 1.304 119.990 118.700 -0.024 0.000 2.366 78 N HA 0.238 4.978 4.740 0.000 0.000 0.277 78 N C 0.915 176.448 175.510 0.039 0.000 1.275 78 N CA 0.005 53.121 53.050 0.110 0.000 0.964 78 N CB 0.659 39.257 38.487 0.185 0.000 1.167 78 N HN 0.906 nan 8.380 nan 0.000 0.568 79 I N -0.713 119.879 120.570 0.037 0.000 2.530 79 I HA -0.185 3.985 4.170 0.000 0.000 0.257 79 I C 0.808 176.893 176.117 -0.053 0.000 1.179 79 I CA 1.070 62.367 61.300 -0.005 0.000 1.440 79 I CB 0.093 38.062 38.000 -0.052 0.000 1.087 79 I HN 0.466 nan 8.210 nan 0.000 0.440 80 V N -1.681 118.188 119.914 -0.076 0.000 3.177 80 V HA 0.577 4.697 4.120 0.000 0.000 0.342 80 V C 1.210 177.300 176.094 -0.007 0.000 1.379 80 V CA 0.162 62.424 62.300 -0.062 0.000 1.191 80 V CB -0.632 31.123 31.823 -0.114 0.000 1.167 80 V HN 0.473 nan 8.190 nan 0.000 0.471 81 G N 1.089 109.884 108.800 -0.009 0.000 2.179 81 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 81 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 81 G C 0.051 174.934 174.900 -0.028 0.000 0.977 81 G CA 0.230 45.318 45.100 -0.021 0.000 0.641 81 G HN 0.607 nan 8.290 nan 0.000 0.533 82 I N 3.179 123.750 120.570 0.002 0.000 2.598 82 I HA 0.213 4.383 4.170 0.000 0.000 0.284 82 I C -1.517 174.579 176.117 -0.035 0.000 1.140 82 I CA -1.815 59.493 61.300 0.014 0.000 1.420 82 I CB 0.682 38.740 38.000 0.097 0.000 1.387 82 I HN -0.077 nan 8.210 nan 0.000 0.553 83 P HA -0.007 nan 4.420 nan 0.000 0.268 83 P C 0.216 177.460 177.300 -0.094 0.000 1.204 83 P CA 0.256 63.270 63.100 -0.142 0.000 0.768 83 P CB 0.316 31.926 31.700 -0.149 0.000 0.842 84 H N 1.283 120.209 119.070 -0.240 0.000 2.457 84 H HA -0.194 4.362 4.556 0.000 0.000 0.297 84 H C 2.013 177.247 175.328 -0.156 0.000 1.092 84 H CA 1.238 57.109 56.048 -0.296 0.000 1.309 84 H CB 0.203 29.570 29.762 -0.659 0.000 1.382 84 H HN 0.440 nan 8.280 nan 0.000 0.535 85 K N 0.626 120.833 120.400 -0.322 0.000 2.025 85 K HA -0.103 4.217 4.320 0.000 0.000 0.207 85 K C 2.325 178.717 176.600 -0.347 0.000 1.049 85 K CA 1.536 57.340 56.287 -0.805 0.000 0.933 85 K CB 0.169 32.130 32.500 -0.899 0.000 0.714 85 K HN 0.041 nan 8.250 nan 0.000 0.438 86 S N 0.763 116.336 115.700 -0.211 0.000 2.368 86 S HA -0.052 4.418 4.470 0.000 0.000 0.224 86 S C 1.876 176.422 174.600 -0.090 0.000 1.029 86 S CA 1.178 59.307 58.200 -0.118 0.000 0.988 86 S CB -0.255 62.899 63.200 -0.076 0.000 0.838 86 S HN 0.256 nan 8.310 nan 0.000 0.462 87 I N 1.027 121.527 120.570 -0.116 0.000 2.127 87 I HA -0.190 3.980 4.170 0.000 0.000 0.241 87 I C 2.271 178.280 176.117 -0.179 0.000 1.075 87 I CA 1.010 62.136 61.300 -0.289 0.000 1.334 87 I CB -0.351 37.360 38.000 -0.481 0.000 1.040 87 I HN 0.230 nan 8.210 nan 0.000 0.405 88 L N 0.984 122.206 121.223 -0.001 0.000 2.127 88 L HA -0.202 4.138 4.340 0.000 0.000 0.211 88 L C 2.635 179.512 176.870 0.012 0.000 1.089 88 L CA 1.701 56.566 54.840 0.043 0.000 0.757 88 L CB -0.823 41.384 42.059 0.246 0.000 0.899 88 L HN 0.163 nan 8.230 nan 0.000 0.434 89 R N -0.925 119.569 120.500 -0.010 0.000 2.075 89 R HA -0.132 4.208 4.340 0.000 0.000 0.232 89 R C 1.950 178.246 176.300 -0.006 0.000 1.126 89 R CA 1.235 57.329 56.100 -0.010 0.000 0.963 89 R CB -0.083 30.194 30.300 -0.039 0.000 0.858 89 R HN 0.289 nan 8.270 nan 0.000 0.435 90 E N 0.388 120.584 120.200 -0.007 0.000 2.106 90 E HA -0.105 4.245 4.350 0.000 0.000 0.192 90 E C 2.100 178.714 176.600 0.024 0.000 0.984 90 E CA 1.071 57.482 56.400 0.019 0.000 0.806 90 E CB -0.126 29.608 29.700 0.057 0.000 0.750 90 E HN 0.216 nan 8.360 nan 0.000 0.458 91 V N 1.632 121.550 119.914 0.006 0.000 2.343 91 V HA -0.216 3.904 4.120 0.000 0.000 0.247 91 V C 2.404 178.502 176.094 0.007 0.000 1.051 91 V CA 1.314 63.620 62.300 0.011 0.000 1.036 91 V CB -0.424 31.386 31.823 -0.023 0.000 0.654 91 V HN 0.215 nan 8.190 nan 0.000 0.451 92 I N 0.346 120.917 120.570 0.002 0.000 2.493 92 I HA -0.202 3.968 4.170 0.000 0.000 0.254 92 I C 2.546 178.668 176.117 0.009 0.000 1.160 92 I CA 1.316 62.620 61.300 0.006 0.000 1.445 92 I CB -0.464 37.544 38.000 0.013 0.000 1.086 92 I HN 0.308 nan 8.210 nan 0.000 0.433 93 A N 0.758 123.583 122.820 0.009 0.000 1.898 93 A HA 0.013 4.333 4.320 0.000 0.000 0.214 93 A C 2.429 180.018 177.584 0.008 0.000 1.183 93 A CA 1.393 53.434 52.037 0.008 0.000 0.622 93 A CB -1.147 17.857 19.000 0.007 0.000 0.824 93 A HN 0.410 nan 8.150 nan 0.000 0.444 94 G N 0.082 108.889 108.800 0.011 0.000 2.422 94 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 94 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 94 G C 1.494 176.399 174.900 0.008 0.000 1.146 94 G CA 1.110 46.216 45.100 0.009 0.000 0.769 94 G HN 0.452 nan 8.290 nan 0.000 0.547 95 I N 0.460 121.037 120.570 0.011 0.000 2.110 95 I HA -0.122 4.048 4.170 0.000 0.000 0.236 95 I C 2.767 178.889 176.117 0.008 0.000 1.068 95 I CA 1.310 62.617 61.300 0.012 0.000 1.333 95 I CB -0.357 37.652 38.000 0.014 0.000 1.054 95 I HN 0.199 nan 8.210 nan 0.000 0.402 96 E N 0.531 120.735 120.200 0.007 0.000 2.114 96 E HA -0.355 3.995 4.350 0.000 0.000 0.199 96 E C 1.974 178.576 176.600 0.003 0.000 1.008 96 E CA 1.784 58.187 56.400 0.006 0.000 0.810 96 E CB -0.336 29.368 29.700 0.006 0.000 0.739 96 E HN 0.490 nan 8.360 nan 0.000 0.456 97 E N 0.982 121.183 120.200 0.003 0.000 2.169 97 E HA -0.248 4.102 4.350 0.000 0.000 0.202 97 E C 1.480 178.078 176.600 -0.003 0.000 1.016 97 E CA 1.382 57.782 56.400 -0.000 0.000 0.817 97 E CB 0.119 29.819 29.700 -0.001 0.000 0.736 97 E HN 0.112 nan 8.360 nan 0.000 0.462 98 E N -1.060 119.139 120.200 -0.003 0.000 2.463 98 E HA 0.094 4.444 4.350 0.000 0.000 0.193 98 E C 0.721 177.320 176.600 -0.003 0.000 1.041 98 E CA 0.610 57.006 56.400 -0.006 0.000 0.879 98 E CB 0.813 30.507 29.700 -0.009 0.000 0.997 98 E HN 0.452 nan 8.360 nan 0.000 0.478 99 G N 1.512 110.312 108.800 0.000 0.000 2.149 99 G HA2 -0.214 3.746 3.960 0.000 0.000 0.235 99 G HA3 -0.214 3.746 3.960 0.000 0.000 0.235 99 G C 0.164 175.066 174.900 0.004 0.000 1.018 99 G CA -0.002 45.099 45.100 0.001 0.000 0.728 99 G HN 0.168 nan 8.290 nan 0.000 0.508 100 I N -0.655 119.918 120.570 0.006 0.000 2.740 100 I HA 0.480 4.650 4.170 0.000 0.000 0.303 100 I C 0.246 176.369 176.117 0.009 0.000 1.044 100 I CA -1.440 59.866 61.300 0.009 0.000 1.064 100 I CB 1.989 39.998 38.000 0.014 0.000 1.249 100 I HN -0.035 nan 8.210 nan 0.000 0.433 101 K N 2.770 123.176 120.400 0.010 0.000 2.218 101 K HA 0.600 4.920 4.320 0.000 0.000 0.276 101 K C -0.212 176.392 176.600 0.008 0.000 1.022 101 K CA -0.224 56.067 56.287 0.008 0.000 0.946 101 K CB 1.008 33.512 32.500 0.007 0.000 1.000 101 K HN 0.689 nan 8.250 nan 0.000 0.468 102 A N 2.895 125.718 122.820 0.005 0.000 2.260 102 A HA 0.520 4.840 4.320 0.000 0.000 0.314 102 A C -0.614 176.968 177.584 -0.004 0.000 1.257 102 A CA -0.566 51.472 52.037 0.001 0.000 0.871 102 A CB 0.379 19.380 19.000 0.001 0.000 1.166 102 A HN 0.709 nan 8.150 nan 0.000 0.522 103 R N 2.397 122.890 120.500 -0.010 0.000 2.494 103 R HA 0.628 4.968 4.340 0.000 0.000 0.305 103 R C -1.619 174.661 176.300 -0.033 0.000 0.959 103 R CA -0.352 55.739 56.100 -0.016 0.000 0.864 103 R CB 1.589 31.882 30.300 -0.011 0.000 1.159 103 R HN 0.473 nan 8.270 nan 0.000 0.446 104 V N 6.499 126.389 119.914 -0.041 0.000 2.435 104 V HA 0.495 4.615 4.120 0.000 0.000 0.290 104 V C 0.203 176.253 176.094 -0.074 0.000 1.030 104 V CA -0.717 61.539 62.300 -0.073 0.000 0.881 104 V CB 1.255 33.032 31.823 -0.076 0.000 0.983 104 V HN 0.750 nan 8.190 nan 0.000 0.445 105 I N 1.333 121.842 120.570 -0.101 0.000 2.828 105 I HA 0.736 4.906 4.170 0.000 0.000 0.302 105 I C -0.558 175.464 176.117 -0.158 0.000 1.101 105 I CA -1.094 60.151 61.300 -0.092 0.000 1.031 105 I CB 2.273 40.237 38.000 -0.059 0.000 1.231 105 I HN 0.599 nan 8.210 nan 0.000 0.427 106 R N 3.454 123.853 120.500 -0.168 0.000 2.407 106 R HA 0.675 5.015 4.340 0.000 0.000 0.303 106 R C -1.488 174.513 176.300 -0.498 0.000 0.981 106 R CA -0.306 55.589 56.100 -0.342 0.000 0.905 106 R CB 1.416 31.497 30.300 -0.366 0.000 1.099 106 R HN 0.908 nan 8.270 nan 0.000 0.459 107 C N 4.072 123.052 119.300 -0.534 0.000 2.435 107 C HA 0.533 4.993 4.460 0.000 0.000 0.333 107 C C 0.478 175.111 174.990 -0.594 0.000 1.202 107 C CA -0.587 58.188 59.018 -0.405 0.000 1.830 107 C CB 0.678 28.329 27.740 -0.148 0.000 2.326 107 C HN 0.962 nan 8.230 nan 0.000 0.507 108 F N -0.418 119.548 119.950 0.026 0.000 2.784 108 F HA 0.183 4.710 4.527 0.000 0.000 0.316 108 F C 2.070 177.885 175.800 0.025 0.000 1.026 108 F CA -0.081 57.939 58.000 0.033 0.000 1.188 108 F CB -0.042 38.973 39.000 0.025 0.000 0.999 108 F HN 0.477 nan 8.300 nan 0.000 0.605 109 K N 0.112 120.619 120.400 0.179 0.000 2.283 109 K HA 0.038 4.358 4.320 0.000 0.000 0.202 109 K C 0.564 177.188 176.600 0.039 0.000 1.048 109 K CA 0.895 57.239 56.287 0.095 0.000 0.948 109 K CB 0.110 32.650 32.500 0.066 0.000 0.742 109 K HN 0.099 nan 8.250 nan 0.000 0.458 110 S N -1.096 114.635 115.700 0.052 0.000 2.547 110 S HA 0.161 4.631 4.470 0.000 0.000 0.270 110 S C 0.077 174.731 174.600 0.091 0.000 1.150 110 S CA -0.754 57.471 58.200 0.042 0.000 0.850 110 S CB 1.687 64.885 63.200 -0.003 0.000 1.118 110 S HN 0.116 nan 8.310 nan 0.000 0.461 111 S N 1.373 117.142 115.700 0.115 0.000 2.556 111 S HA 0.183 4.653 4.470 0.000 0.000 0.216 111 S C 0.329 175.113 174.600 0.307 0.000 0.970 111 S CA -0.212 58.084 58.200 0.161 0.000 0.912 111 S CB -0.257 62.980 63.200 0.061 0.000 0.790 111 S HN 0.767 nan 8.310 nan 0.000 0.504 112 D N 1.730 122.310 120.400 0.300 0.000 2.458 112 D HA 0.004 4.644 4.640 0.000 0.000 0.243 112 D C 1.143 177.578 176.300 0.225 0.000 1.146 112 D CA 0.128 54.304 54.000 0.294 0.000 0.877 112 D CB 1.557 42.584 40.800 0.379 0.000 1.176 112 D HN 0.041 nan 8.370 nan 0.000 0.461 113 V N 4.825 124.826 119.914 0.144 0.000 2.515 113 V HA -0.198 3.922 4.120 0.000 0.000 0.250 113 V C 2.229 178.369 176.094 0.076 0.000 1.058 113 V CA 2.241 64.601 62.300 0.101 0.000 1.064 113 V CB -0.316 31.555 31.823 0.080 0.000 0.675 113 V HN 0.737 nan 8.190 nan 0.000 0.461 114 A N -0.487 122.361 122.820 0.046 0.000 1.858 114 A HA -0.193 4.127 4.320 0.000 0.000 0.216 114 A C 1.999 179.471 177.584 -0.186 0.000 1.190 114 A CA 2.201 54.202 52.037 -0.060 0.000 0.617 114 A CB -0.871 17.999 19.000 -0.217 0.000 0.827 114 A HN 0.556 nan 8.150 nan 0.000 0.443 115 F N -0.374 119.584 119.950 0.014 0.000 2.186 115 F HA -0.112 4.415 4.527 0.000 0.000 0.299 115 F C 2.412 178.188 175.800 -0.040 0.000 1.090 115 F CA 1.196 59.182 58.000 -0.024 0.000 1.307 115 F CB -0.359 38.644 39.000 0.005 0.000 1.019 115 F HN 0.021 nan 8.300 nan 0.000 0.489 116 V N 0.129 120.127 119.914 0.139 0.000 2.287 116 V HA -0.366 3.754 4.120 0.000 0.000 0.248 116 V C 2.582 178.666 176.094 -0.016 0.000 1.053 116 V CA 1.959 64.285 62.300 0.044 0.000 1.027 116 V CB -1.296 30.544 31.823 0.027 0.000 0.646 116 V HN 0.378 nan 8.190 nan 0.000 0.447 117 A N -0.470 122.332 122.820 -0.029 0.000 1.902 117 A HA -0.164 4.156 4.320 0.000 0.000 0.217 117 A C 2.395 179.874 177.584 -0.176 0.000 1.181 117 A CA 2.042 54.044 52.037 -0.059 0.000 0.623 117 A CB -0.697 18.329 19.000 0.042 0.000 0.818 117 A HN 0.337 nan 8.150 nan 0.000 0.443 118 V N 0.372 120.105 119.914 -0.301 0.000 2.332 118 V HA -0.285 3.835 4.120 0.000 0.000 0.248 118 V C 2.440 178.453 176.094 -0.134 0.000 1.055 118 V CA 2.271 64.366 62.300 -0.341 0.000 1.038 118 V CB -0.835 30.787 31.823 -0.335 0.000 0.651 118 V HN 0.619 nan 8.190 nan 0.000 0.450 119 E N 0.209 120.378 120.200 -0.052 0.000 2.118 119 E HA -0.202 4.148 4.350 0.000 0.000 0.195 119 E C 2.291 178.871 176.600 -0.034 0.000 0.992 119 E CA 1.424 57.815 56.400 -0.015 0.000 0.804 119 E CB -0.436 29.271 29.700 0.012 0.000 0.741 119 E HN 0.675 nan 8.360 nan 0.000 0.458 120 G N 1.865 110.634 108.800 -0.053 0.000 2.421 120 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 120 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 120 G C 1.296 176.171 174.900 -0.042 0.000 1.143 120 G CA 0.820 45.892 45.100 -0.046 0.000 0.784 120 G HN 0.394 nan 8.290 nan 0.000 0.541 121 N N 0.088 118.748 118.700 -0.067 0.000 2.409 121 N HA -0.030 4.710 4.740 0.000 0.000 0.179 121 N C 2.086 177.575 175.510 -0.035 0.000 1.032 121 N CA 0.030 53.052 53.050 -0.047 0.000 0.898 121 N CB -0.309 38.143 38.487 -0.059 0.000 0.971 121 N HN 0.210 nan 8.380 nan 0.000 0.441 122 R N 0.548 121.023 120.500 -0.041 0.000 2.091 122 R HA 0.006 4.346 4.340 0.000 0.000 0.238 122 R C 1.997 178.290 176.300 -0.011 0.000 1.136 122 R CA 1.252 57.338 56.100 -0.023 0.000 0.959 122 R CB -0.190 30.101 30.300 -0.015 0.000 0.856 122 R HN 0.309 nan 8.270 nan 0.000 0.437 123 L N -0.254 120.962 121.223 -0.011 0.000 2.477 123 L HA 0.083 4.423 4.340 0.000 0.000 0.220 123 L C 0.975 177.843 176.870 -0.004 0.000 1.106 123 L CA -0.145 54.692 54.840 -0.005 0.000 0.851 123 L CB 0.198 42.254 42.059 -0.004 0.000 0.994 123 L HN -0.041 nan 8.230 nan 0.000 0.462 124 S N 0.475 116.172 115.700 -0.005 0.000 2.481 124 S HA 0.139 4.609 4.470 0.000 0.000 0.282 124 S C 1.479 176.083 174.600 0.005 0.000 1.243 124 S CA 0.044 58.245 58.200 0.001 0.000 1.078 124 S CB 1.162 64.365 63.200 0.004 0.000 0.916 124 S HN 0.383 nan 8.310 nan 0.000 0.495 125 G N 3.269 112.073 108.800 0.007 0.000 2.475 125 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 125 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 125 G C 1.486 176.394 174.900 0.013 0.000 1.125 125 G CA 1.077 46.182 45.100 0.009 0.000 0.755 125 G HN 0.908 nan 8.290 nan 0.000 0.565 126 S N -0.679 115.032 115.700 0.017 0.000 2.593 126 S HA 0.364 4.834 4.470 0.000 0.000 0.217 126 S C 1.997 176.612 174.600 0.026 0.000 0.966 126 S CA 0.900 59.115 58.200 0.025 0.000 0.914 126 S CB -0.040 63.180 63.200 0.034 0.000 0.776 126 S HN 1.523 nan 8.310 nan 0.000 0.523 127 G N 0.668 109.479 108.800 0.018 0.000 2.220 127 G HA2 -0.289 3.671 3.960 0.000 0.000 0.269 127 G HA3 -0.289 3.671 3.960 0.000 0.000 0.269 127 G C -0.004 174.908 174.900 0.020 0.000 0.977 127 G CA 0.671 45.780 45.100 0.015 0.000 0.634 127 G HN 0.592 nan 8.290 nan 0.000 0.539 128 I N 1.472 122.061 120.570 0.031 0.000 2.437 128 I HA 0.619 4.789 4.170 0.000 0.000 0.298 128 I C 0.567 176.705 176.117 0.036 0.000 0.984 128 I CA 0.104 61.428 61.300 0.040 0.000 1.214 128 I CB 2.080 40.124 38.000 0.073 0.000 1.365 128 I HN 0.376 nan 8.210 nan 0.000 0.469 129 S N 5.920 121.645 115.700 0.040 0.000 2.627 129 S HA 0.764 5.234 4.470 0.000 0.000 0.283 129 S C -0.863 173.768 174.600 0.052 0.000 1.127 129 S CA -0.804 57.414 58.200 0.030 0.000 0.863 129 S CB 1.661 64.864 63.200 0.005 0.000 1.121 129 S HN 0.377 nan 8.310 nan 0.000 0.479 130 I N 1.488 122.076 120.570 0.031 0.000 2.439 130 I HA 0.518 4.688 4.170 0.000 0.000 0.283 130 I C 0.465 176.583 176.117 0.002 0.000 1.023 130 I CA -0.598 60.727 61.300 0.040 0.000 1.100 130 I CB 1.678 39.698 38.000 0.033 0.000 1.238 130 I HN 0.918 nan 8.210 nan 0.000 0.445 131 G N 7.328 116.146 108.800 0.030 0.000 2.348 131 G HA2 0.787 4.747 3.960 0.000 0.000 0.312 131 G HA3 0.787 4.747 3.960 0.000 0.000 0.312 131 G C -0.644 174.256 174.900 0.000 0.000 1.126 131 G CA -0.382 44.715 45.100 -0.004 0.000 0.865 131 G HN 0.511 nan 8.290 nan 0.000 0.474 132 I N 1.243 121.769 120.570 -0.072 0.000 2.534 132 I HA 0.246 4.416 4.170 0.000 0.000 0.288 132 I C -0.202 175.914 176.117 -0.001 0.000 1.077 132 I CA -0.704 60.573 61.300 -0.038 0.000 1.051 132 I CB 2.248 40.155 38.000 -0.155 0.000 1.234 132 I HN 0.414 nan 8.210 nan 0.000 0.425 133 Q N 2.765 122.630 119.800 0.107 0.000 2.256 133 Q HA 0.330 4.670 4.340 0.000 0.000 0.232 133 Q C 0.915 177.054 176.000 0.232 0.000 0.965 133 Q CA -0.558 55.342 55.803 0.163 0.000 0.908 133 Q CB 1.535 30.385 28.738 0.185 0.000 1.209 133 Q HN 0.623 nan 8.270 nan 0.000 0.489 134 S N 0.879 116.723 115.700 0.241 0.000 2.387 134 S HA -0.199 4.271 4.470 0.000 0.000 0.230 134 S C 1.522 176.301 174.600 0.298 0.000 1.035 134 S CA 1.820 60.153 58.200 0.221 0.000 1.014 134 S CB -0.137 63.209 63.200 0.244 0.000 0.836 134 S HN 0.583 nan 8.310 nan 0.000 0.466 135 K N 0.443 120.980 120.400 0.228 0.000 2.439 135 K HA 0.136 4.456 4.320 0.000 0.000 0.197 135 K C 1.317 178.025 176.600 0.180 0.000 1.041 135 K CA 1.083 57.481 56.287 0.185 0.000 0.970 135 K CB -0.154 32.438 32.500 0.154 0.000 0.773 135 K HN 0.406 nan 8.250 nan 0.000 0.479 136 G N 0.450 109.379 108.800 0.215 0.000 2.255 136 G HA2 -0.205 3.755 3.960 0.000 0.000 0.196 136 G HA3 -0.205 3.755 3.960 0.000 0.000 0.196 136 G C 0.083 175.131 174.900 0.245 0.000 0.998 136 G CA -0.049 45.211 45.100 0.265 0.000 0.656 136 G HN 0.313 nan 8.290 nan 0.000 0.490 137 T N 2.508 117.166 114.554 0.173 0.000 2.908 137 T HA 0.479 4.829 4.350 0.000 0.000 0.301 137 T C 0.220 175.025 174.700 0.176 0.000 1.019 137 T CA 1.239 63.430 62.100 0.152 0.000 1.152 137 T CB 1.276 70.205 68.868 0.102 0.000 0.966 137 T HN 0.341 nan 8.240 nan 0.000 0.540 138 T N 2.460 117.146 114.554 0.219 0.000 2.900 138 T HA 0.663 5.013 4.350 0.000 0.000 0.295 138 T C -0.981 173.921 174.700 0.336 0.000 1.044 138 T CA -0.647 61.603 62.100 0.250 0.000 0.995 138 T CB 2.046 71.051 68.868 0.228 0.000 1.072 138 T HN 0.496 nan 8.240 nan 0.000 0.473 139 V N 3.029 123.091 119.914 0.248 0.000 2.932 139 V HA 0.608 4.728 4.120 0.000 0.000 0.307 139 V C -1.627 174.564 176.094 0.161 0.000 1.147 139 V CA -0.990 61.418 62.300 0.180 0.000 0.951 139 V CB 1.760 33.631 31.823 0.079 0.000 1.031 139 V HN 0.867 nan 8.190 nan 0.000 0.426 140 I N 6.726 127.366 120.570 0.116 0.000 2.330 140 I HA 0.505 4.675 4.170 0.000 0.000 0.289 140 I C -0.281 175.797 176.117 -0.065 0.000 1.001 140 I CA -0.452 60.886 61.300 0.063 0.000 1.193 140 I CB 0.923 38.979 38.000 0.092 0.000 1.345 140 I HN 0.638 nan 8.210 nan 0.000 0.461 141 H N 5.741 124.764 119.070 -0.078 0.000 2.754 141 H HA 0.542 5.098 4.556 0.000 0.000 0.352 141 H C -1.297 173.964 175.328 -0.112 0.000 1.213 141 H CA -0.582 55.401 56.048 -0.107 0.000 1.244 141 H CB 2.472 32.180 29.762 -0.089 0.000 1.843 141 H HN 0.595 nan 8.280 nan 0.000 0.587 142 Q N 1.815 121.774 119.800 0.263 0.000 2.280 142 Q HA 0.143 4.483 4.340 0.000 0.000 0.259 142 Q C -1.360 174.695 176.000 0.093 0.000 0.964 142 Q CA -0.644 55.210 55.803 0.085 0.000 0.844 142 Q CB 1.636 30.353 28.738 -0.036 0.000 1.334 142 Q HN 0.646 nan 8.270 nan 0.000 0.423 143 Q N 2.155 121.972 119.800 0.030 0.000 2.478 143 Q HA 0.082 4.422 4.340 0.000 0.000 0.323 143 Q C 0.567 176.574 176.000 0.012 0.000 1.087 143 Q CA 2.193 57.998 55.803 0.004 0.000 1.056 143 Q CB -0.100 28.637 28.738 -0.002 0.000 1.018 143 Q HN 0.997 nan 8.270 nan 0.000 0.387 144 G N 2.925 111.731 108.800 0.011 0.000 2.481 144 G HA2 -0.209 3.751 3.960 0.000 0.000 0.200 144 G HA3 -0.209 3.751 3.960 0.000 0.000 0.200 144 G C -0.046 174.865 174.900 0.019 0.000 1.012 144 G CA -0.231 44.876 45.100 0.011 0.000 0.676 144 G HN 0.530 nan 8.290 nan 0.000 0.488 145 L N 2.342 123.593 121.223 0.047 0.000 2.436 145 L HA 0.438 4.778 4.340 0.000 0.000 0.265 145 L C -1.701 175.216 176.870 0.079 0.000 1.168 145 L CA -1.864 53.008 54.840 0.053 0.000 0.815 145 L CB 0.414 42.501 42.059 0.047 0.000 1.109 145 L HN -0.032 nan 8.230 nan 0.000 0.462 146 P HA 0.027 nan 4.420 nan 0.000 0.266 146 P C -2.061 175.269 177.300 0.050 0.000 1.193 146 P CA -0.843 62.270 63.100 0.022 0.000 0.770 146 P CB 0.068 31.766 31.700 -0.003 0.000 0.836 147 P HA -0.143 nan 4.420 nan 0.000 0.216 147 P C 0.846 178.090 177.300 -0.093 0.000 1.154 147 P CA 1.576 64.536 63.100 -0.232 0.000 0.865 147 P CB -0.130 31.204 31.700 -0.610 0.000 0.789 148 L N -2.153 119.007 121.223 -0.105 0.000 2.627 148 L HA 0.131 4.471 4.340 0.000 0.000 0.232 148 L C 0.757 177.569 176.870 -0.097 0.000 1.150 148 L CA 0.047 54.834 54.840 -0.088 0.000 0.917 148 L CB -0.337 41.690 42.059 -0.053 0.000 1.104 148 L HN -0.106 nan 8.230 nan 0.000 0.445 149 S N 0.672 116.304 115.700 -0.114 0.000 2.690 149 S HA 0.571 5.041 4.470 0.000 0.000 0.291 149 S C -0.236 174.099 174.600 -0.442 0.000 1.138 149 S CA -0.660 57.422 58.200 -0.196 0.000 1.013 149 S CB 1.444 64.562 63.200 -0.137 0.000 1.053 149 S HN 0.443 nan 8.310 nan 0.000 0.539 150 N N 0.145 118.595 118.700 -0.418 0.000 3.020 150 N HA 0.288 5.028 4.740 0.000 0.000 0.248 150 N C -0.000 175.279 175.510 -0.385 0.000 1.480 150 N CA -0.750 51.950 53.050 -0.583 0.000 0.874 150 N CB 0.675 38.866 38.487 -0.493 0.000 1.433 150 N HN 0.336 nan 8.380 nan 0.000 0.530 151 L N -0.390 120.599 121.223 -0.389 0.000 2.102 151 L HA 0.168 4.508 4.340 0.000 0.000 0.202 151 L C 0.286 176.994 176.870 -0.269 0.000 1.076 151 L CA 1.215 55.816 54.840 -0.398 0.000 0.761 151 L CB -0.184 41.437 42.059 -0.729 0.000 0.921 151 L HN 0.550 nan 8.230 nan 0.000 0.444 152 E N -0.173 119.888 120.200 -0.233 0.000 2.331 152 E HA 0.504 4.854 4.350 0.000 0.000 0.275 152 E C -1.665 174.700 176.600 -0.392 0.000 0.895 152 E CA -0.647 55.594 56.400 -0.265 0.000 0.753 152 E CB 3.176 32.814 29.700 -0.105 0.000 1.216 152 E HN -0.156 nan 8.360 nan 0.000 0.434 153 L N 2.077 122.923 121.223 -0.628 0.000 2.381 153 L HA 0.560 4.900 4.340 0.000 0.000 0.268 153 L C -1.822 174.509 176.870 -0.898 0.000 0.997 153 L CA -0.437 54.084 54.840 -0.533 0.000 0.818 153 L CB 1.141 43.032 42.059 -0.280 0.000 1.310 153 L HN 0.495 nan 8.230 nan 0.000 0.416 154 F N 5.802 125.738 119.950 -0.023 0.000 2.453 154 F HA 0.457 4.984 4.527 0.000 0.000 0.358 154 F C -1.707 174.081 175.800 -0.021 0.000 1.129 154 F CA -1.190 56.794 58.000 -0.028 0.000 1.200 154 F CB 0.863 39.841 39.000 -0.036 0.000 1.431 154 F HN 0.411 nan 8.300 nan 0.000 0.503 155 P HA 0.021 nan 4.420 nan 0.000 0.257 155 P C -0.369 176.952 177.300 0.034 0.000 1.281 155 P CA 0.434 63.548 63.100 0.022 0.000 0.826 155 P CB 0.476 32.161 31.700 -0.024 0.000 1.237 156 Q N -0.370 119.461 119.800 0.051 0.000 3.064 156 Q HA 0.465 4.805 4.340 0.000 0.000 0.258 156 Q C 0.966 176.976 176.000 0.017 0.000 0.972 156 Q CA -0.414 55.410 55.803 0.034 0.000 0.761 156 Q CB 1.285 30.042 28.738 0.032 0.000 1.281 156 Q HN -0.050 nan 8.270 nan 0.000 0.455 157 A N 2.339 125.168 122.820 0.015 0.000 1.927 157 A HA -0.146 4.174 4.320 0.000 0.000 0.220 157 A C -0.650 176.883 177.584 -0.085 0.000 1.185 157 A CA 1.575 53.610 52.037 -0.004 0.000 0.639 157 A CB -1.090 17.927 19.000 0.029 0.000 0.820 157 A HN 0.459 nan 8.150 nan 0.000 0.451 158 P HA -0.102 nan 4.420 nan 0.000 0.223 158 P C 0.948 178.152 177.300 -0.160 0.000 1.144 158 P CA 0.814 63.720 63.100 -0.324 0.000 0.783 158 P CB -0.102 31.216 31.700 -0.637 0.000 0.771 159 L N -2.408 118.764 121.223 -0.085 0.000 2.567 159 L HA 0.090 4.430 4.340 0.000 0.000 0.225 159 L C 0.930 177.748 176.870 -0.086 0.000 1.119 159 L CA -0.148 54.660 54.840 -0.052 0.000 0.871 159 L CB -0.441 41.610 42.059 -0.013 0.000 1.036 159 L HN -0.041 nan 8.230 nan 0.000 0.459 160 L N 0.904 122.044 121.223 -0.139 0.000 2.416 160 L HA 0.179 4.519 4.340 0.000 0.000 0.272 160 L C 0.737 177.463 176.870 -0.240 0.000 1.161 160 L CA -0.010 54.662 54.840 -0.279 0.000 0.845 160 L CB 0.883 42.656 42.059 -0.478 0.000 1.119 160 L HN 0.172 nan 8.230 nan 0.000 0.464 161 T N -0.858 113.544 114.554 -0.252 0.000 2.938 161 T HA 0.417 4.767 4.350 0.000 0.000 0.285 161 T C 1.139 175.796 174.700 -0.072 0.000 1.028 161 T CA -0.941 61.090 62.100 -0.116 0.000 1.005 161 T CB 1.272 70.101 68.868 -0.066 0.000 1.157 161 T HN 0.437 nan 8.240 nan 0.000 0.550 162 L N 0.224 121.500 121.223 0.087 0.000 2.127 162 L HA -0.100 4.240 4.340 0.000 0.000 0.211 162 L C 2.902 179.824 176.870 0.087 0.000 1.089 162 L CA 1.547 56.493 54.840 0.178 0.000 0.757 162 L CB -0.572 41.551 42.059 0.107 0.000 0.899 162 L HN 0.815 nan 8.230 nan 0.000 0.434 163 E N -0.512 119.694 120.200 0.010 0.000 2.051 163 E HA -0.185 4.165 4.350 0.000 0.000 0.192 163 E C 2.064 178.629 176.600 -0.057 0.000 0.991 163 E CA 1.837 58.228 56.400 -0.015 0.000 0.799 163 E CB -0.165 29.521 29.700 -0.023 0.000 0.748 163 E HN 0.488 nan 8.360 nan 0.000 0.449 164 T N 0.753 115.221 114.554 -0.145 0.000 2.665 164 T HA -0.224 4.126 4.350 0.000 0.000 0.268 164 T C 1.644 176.181 174.700 -0.271 0.000 1.035 164 T CA 1.510 63.456 62.100 -0.258 0.000 1.151 164 T CB -0.593 68.025 68.868 -0.417 0.000 0.862 164 T HN 0.174 nan 8.240 nan 0.000 0.438 165 Y N 1.348 121.557 120.300 -0.150 0.000 2.165 165 Y HA -0.103 4.447 4.550 0.000 0.000 0.286 165 Y C 2.732 178.571 175.900 -0.102 0.000 1.155 165 Y CA 0.940 58.957 58.100 -0.140 0.000 1.164 165 Y CB -0.461 37.953 38.460 -0.076 0.000 0.978 165 Y HN 0.112 nan 8.280 nan 0.000 0.513 166 R N -0.253 120.294 120.500 0.078 0.000 2.093 166 R HA -0.132 4.208 4.340 0.000 0.000 0.224 166 R C 2.105 178.408 176.300 0.005 0.000 1.101 166 R CA 0.910 57.033 56.100 0.038 0.000 0.979 166 R CB -0.032 30.284 30.300 0.027 0.000 0.877 166 R HN 0.206 nan 8.270 nan 0.000 0.441 167 Q N 0.733 120.520 119.800 -0.022 0.000 2.124 167 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 167 Q C 2.119 178.108 176.000 -0.019 0.000 0.977 167 Q CA 1.446 57.234 55.803 -0.025 0.000 0.850 167 Q CB -0.115 28.601 28.738 -0.037 0.000 0.901 167 Q HN 0.459 nan 8.270 nan 0.000 0.429 168 I N -0.267 120.263 120.570 -0.068 0.000 2.226 168 I HA -0.229 3.941 4.170 0.000 0.000 0.245 168 I C 2.272 178.413 176.117 0.040 0.000 1.100 168 I CA 1.278 62.551 61.300 -0.045 0.000 1.374 168 I CB -0.582 37.288 38.000 -0.216 0.000 1.057 168 I HN 0.215 nan 8.210 nan 0.000 0.413 169 G N 0.438 109.256 108.800 0.031 0.000 2.418 169 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 169 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 169 G C 1.713 176.633 174.900 0.033 0.000 1.158 169 G CA 0.458 45.581 45.100 0.038 0.000 0.771 169 G HN 0.242 nan 8.290 nan 0.000 0.545 170 K N 0.201 120.611 120.400 0.016 0.000 2.015 170 K HA -0.190 4.130 4.320 0.000 0.000 0.216 170 K C 2.409 179.000 176.600 -0.015 0.000 1.052 170 K CA 1.787 58.073 56.287 -0.002 0.000 0.937 170 K CB -0.207 32.287 32.500 -0.011 0.000 0.719 170 K HN 0.165 nan 8.250 nan 0.000 0.446 171 N N 0.151 118.849 118.700 -0.003 0.000 2.244 171 N HA -0.093 4.647 4.740 0.000 0.000 0.183 171 N C 1.472 176.981 175.510 -0.002 0.000 1.016 171 N CA 1.126 54.130 53.050 -0.076 0.000 0.866 171 N CB -0.253 38.228 38.487 -0.009 0.000 0.980 171 N HN 0.239 nan 8.380 nan 0.000 0.430 172 A N 0.794 123.709 122.820 0.159 0.000 1.902 172 A HA -0.003 4.317 4.320 0.000 0.000 0.217 172 A C 2.315 179.993 177.584 0.156 0.000 1.181 172 A CA 1.854 54.045 52.037 0.256 0.000 0.623 172 A CB -0.983 18.119 19.000 0.169 0.000 0.818 172 A HN 0.291 nan 8.150 nan 0.000 0.443 173 A N 0.324 123.184 122.820 0.067 0.000 1.908 173 A HA -0.216 4.104 4.320 0.000 0.000 0.218 173 A C 2.235 179.821 177.584 0.003 0.000 1.181 173 A CA 1.627 53.683 52.037 0.032 0.000 0.627 173 A CB -0.531 18.475 19.000 0.011 0.000 0.818 173 A HN 0.579 nan 8.150 nan 0.000 0.445 174 R N -1.674 118.786 120.500 -0.067 0.000 2.081 174 R HA -0.155 4.185 4.340 0.000 0.000 0.235 174 R C 1.960 178.191 176.300 -0.114 0.000 1.131 174 R CA 1.618 57.638 56.100 -0.134 0.000 0.960 174 R CB -0.826 29.329 30.300 -0.242 0.000 0.856 174 R HN 0.634 nan 8.270 nan 0.000 0.436 175 Y N 1.518 121.828 120.300 0.016 0.000 2.224 175 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 175 Y C 2.735 178.642 175.900 0.012 0.000 1.146 175 Y CA 1.080 59.188 58.100 0.014 0.000 1.182 175 Y CB -0.717 37.754 38.460 0.018 0.000 0.983 175 Y HN 0.132 nan 8.280 nan 0.000 0.524 176 A N -0.032 122.884 122.820 0.160 0.000 1.933 176 A HA -0.204 4.116 4.320 0.000 0.000 0.218 176 A C 2.064 179.684 177.584 0.060 0.000 1.175 176 A CA 1.777 53.870 52.037 0.095 0.000 0.628 176 A CB -0.501 18.541 19.000 0.069 0.000 0.814 176 A HN 0.399 nan 8.150 nan 0.000 0.444 177 K N -1.659 118.765 120.400 0.040 0.000 2.459 177 K HA 0.067 4.387 4.320 0.000 0.000 0.193 177 K C 0.278 176.891 176.600 0.022 0.000 1.030 177 K CA 0.229 56.528 56.287 0.020 0.000 1.026 177 K CB 0.179 32.679 32.500 0.000 0.000 0.809 177 K HN 0.348 nan 8.250 nan 0.000 0.504 178 R N -0.095 120.430 120.500 0.041 0.000 3.804 178 R HA -0.139 4.201 4.340 0.000 0.000 0.459 178 R C -0.921 175.392 176.300 0.023 0.000 1.009 178 R CA 0.870 56.998 56.100 0.048 0.000 1.210 178 R CB -2.378 27.943 30.300 0.036 0.000 1.860 178 R HN 0.439 nan 8.270 nan 0.000 0.526 179 E N 0.569 120.762 120.200 -0.012 0.000 2.391 179 E HA 0.274 4.624 4.350 0.000 0.000 0.255 179 E C -0.068 176.500 176.600 -0.053 0.000 1.187 179 E CA -0.152 56.226 56.400 -0.037 0.000 0.941 179 E CB 0.433 30.096 29.700 -0.062 0.000 1.010 179 E HN -0.036 nan 8.360 nan 0.000 0.458 180 S N 2.498 118.170 115.700 -0.048 0.000 2.468 180 S HA 0.210 4.680 4.470 0.000 0.000 0.190 180 S C -2.147 172.398 174.600 -0.092 0.000 1.445 180 S CA -1.172 57.008 58.200 -0.033 0.000 1.084 180 S CB 0.011 63.223 63.200 0.020 0.000 1.175 180 S HN 0.362 nan 8.310 nan 0.000 0.484 181 P HA 0.038 nan 4.420 nan 0.000 0.269 181 P C -0.253 176.982 177.300 -0.109 0.000 1.215 181 P CA -0.334 62.639 63.100 -0.212 0.000 0.780 181 P CB 0.536 32.013 31.700 -0.372 0.000 0.898 182 Q N 1.888 121.653 119.800 -0.058 0.000 2.332 182 Q HA 0.178 4.518 4.340 0.000 0.000 0.263 182 Q C -2.051 173.955 176.000 0.010 0.000 0.979 182 Q CA -1.517 54.278 55.803 -0.013 0.000 0.885 182 Q CB 0.177 28.910 28.738 -0.008 0.000 1.218 182 Q HN 0.291 nan 8.270 nan 0.000 0.405 183 P HA -0.060 nan 4.420 nan 0.000 0.265 183 P C -0.757 176.594 177.300 0.084 0.000 1.193 183 P CA -0.056 63.092 63.100 0.080 0.000 0.765 183 P CB 0.354 32.082 31.700 0.047 0.000 0.823 184 V N 6.142 126.147 119.914 0.151 0.000 2.625 184 V HA -0.062 4.058 4.120 0.000 0.000 0.305 184 V C -1.691 174.492 176.094 0.148 0.000 1.055 184 V CA -0.471 61.935 62.300 0.177 0.000 1.209 184 V CB -0.815 31.208 31.823 0.333 0.000 0.877 184 V HN 0.609 nan 8.190 nan 0.000 0.489 185 P HA 0.119 nan 4.420 nan 0.000 0.268 185 P C 0.129 177.472 177.300 0.071 0.000 1.204 185 P CA -0.037 63.098 63.100 0.058 0.000 0.768 185 P CB 0.161 31.883 31.700 0.036 0.000 0.842 186 T N 3.685 118.261 114.554 0.037 0.000 2.933 186 T HA 0.069 4.419 4.350 0.000 0.000 0.306 186 T C 0.291 175.010 174.700 0.033 0.000 1.045 186 T CA 0.536 62.649 62.100 0.022 0.000 1.143 186 T CB -0.266 68.597 68.868 -0.007 0.000 1.003 186 T HN 0.199 nan 8.240 nan 0.000 0.540 187 L N 3.977 125.225 121.223 0.043 0.000 2.349 187 L HA 0.567 4.907 4.340 0.000 0.000 0.278 187 L C -0.002 176.883 176.870 0.024 0.000 0.996 187 L CA -0.786 54.074 54.840 0.034 0.000 0.825 187 L CB 1.573 43.657 42.059 0.042 0.000 1.243 187 L HN 0.582 nan 8.230 nan 0.000 0.412 188 N N 1.665 120.376 118.700 0.018 0.000 2.277 188 N HA 0.548 5.288 4.740 0.000 0.000 0.286 188 N C -2.059 173.463 175.510 0.021 0.000 1.140 188 N CA -0.481 52.579 53.050 0.016 0.000 0.799 188 N CB 2.375 40.867 38.487 0.007 0.000 1.596 188 N HN 0.470 nan 8.380 nan 0.000 0.473 189 D N 0.975 121.391 120.400 0.027 0.000 2.688 189 D HA 0.088 4.728 4.640 0.000 0.000 0.210 189 D C -0.039 176.283 176.300 0.036 0.000 1.333 189 D CA -0.233 53.787 54.000 0.033 0.000 0.920 189 D CB 1.307 42.135 40.800 0.046 0.000 1.554 189 D HN 0.701 nan 8.370 nan 0.000 0.579 190 Q N 2.418 122.234 119.800 0.027 0.000 2.437 190 Q HA -0.043 4.297 4.340 0.000 0.000 0.210 190 Q C 0.794 176.811 176.000 0.028 0.000 0.972 190 Q CA 0.856 56.673 55.803 0.023 0.000 0.903 190 Q CB 0.153 28.900 28.738 0.015 0.000 0.967 190 Q HN 0.348 nan 8.270 nan 0.000 0.486 191 M N -0.270 119.352 119.600 0.036 0.000 2.371 191 M HA 0.287 4.767 4.480 0.000 0.000 0.246 191 M C 1.656 177.994 176.300 0.063 0.000 1.103 191 M CA 0.373 55.694 55.300 0.034 0.000 1.010 191 M CB 0.060 32.673 32.600 0.022 0.000 1.457 191 M HN 0.375 nan 8.290 nan 0.000 0.486 192 A N 1.060 123.939 122.820 0.097 0.000 1.883 192 A HA -0.195 4.125 4.320 0.000 0.000 0.217 192 A C 2.344 180.030 177.584 0.170 0.000 1.186 192 A CA 1.941 54.085 52.037 0.178 0.000 0.624 192 A CB -0.600 18.483 19.000 0.138 0.000 0.822 192 A HN 0.487 nan 8.150 nan 0.000 0.444 193 R N -0.135 120.424 120.500 0.098 0.000 2.070 193 R HA -0.104 4.236 4.340 0.000 0.000 0.233 193 R C -0.821 175.509 176.300 0.050 0.000 1.137 193 R CA 1.826 57.973 56.100 0.078 0.000 0.945 193 R CB -1.293 29.037 30.300 0.050 0.000 0.845 193 R HN 0.344 nan 8.270 nan 0.000 0.430 194 P HA -0.199 nan 4.420 nan 0.000 0.216 194 P C 0.604 177.871 177.300 -0.055 0.000 1.153 194 P CA 1.646 64.740 63.100 -0.009 0.000 0.858 194 P CB -0.034 31.658 31.700 -0.013 0.000 0.789 195 K N -2.289 118.055 120.400 -0.092 0.000 2.116 195 K HA -0.065 4.255 4.320 0.000 0.000 0.203 195 K C 1.070 177.429 176.600 -0.401 0.000 1.052 195 K CA 1.182 57.283 56.287 -0.311 0.000 0.952 195 K CB -0.001 32.218 32.500 -0.469 0.000 0.729 195 K HN 0.126 nan 8.250 nan 0.000 0.446 196 Y N -0.462 119.852 120.300 0.023 0.000 2.527 196 Y HA 0.155 4.705 4.550 0.000 0.000 0.247 196 Y C 1.783 177.702 175.900 0.032 0.000 1.138 196 Y CA -0.334 57.783 58.100 0.029 0.000 1.228 196 Y CB 0.478 38.957 38.460 0.032 0.000 1.252 196 Y HN 0.105 nan 8.280 nan 0.000 0.531 197 Q N 0.821 120.706 119.800 0.142 0.000 2.167 197 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 197 Q C 2.177 178.232 176.000 0.090 0.000 0.970 197 Q CA 1.535 57.402 55.803 0.107 0.000 0.855 197 Q CB 0.031 28.811 28.738 0.070 0.000 0.911 197 Q HN 0.420 nan 8.270 nan 0.000 0.438 198 A N 1.236 124.099 122.820 0.072 0.000 1.930 198 A HA -0.176 4.144 4.320 0.000 0.000 0.217 198 A C 2.030 179.664 177.584 0.083 0.000 1.175 198 A CA 1.501 53.577 52.037 0.064 0.000 0.627 198 A CB -0.506 18.518 19.000 0.041 0.000 0.815 198 A HN 0.403 nan 8.150 nan 0.000 0.443 199 K N -0.134 120.329 120.400 0.104 0.000 2.057 199 K HA -0.144 4.176 4.320 0.000 0.000 0.207 199 K C 2.322 179.002 176.600 0.133 0.000 1.049 199 K CA 1.607 57.969 56.287 0.126 0.000 0.931 199 K CB -0.244 32.363 32.500 0.178 0.000 0.714 199 K HN 0.417 nan 8.250 nan 0.000 0.440 200 S N 0.185 115.971 115.700 0.143 0.000 2.359 200 S HA -0.192 4.278 4.470 0.000 0.000 0.224 200 S C 2.035 176.715 174.600 0.133 0.000 1.035 200 S CA 1.479 59.755 58.200 0.126 0.000 1.018 200 S CB -0.441 62.823 63.200 0.106 0.000 0.876 200 S HN 0.476 nan 8.310 nan 0.000 0.448 201 A N 1.459 124.348 122.820 0.115 0.000 1.892 201 A HA -0.061 4.259 4.320 0.000 0.000 0.218 201 A C 2.202 179.867 177.584 0.135 0.000 1.188 201 A CA 1.805 53.916 52.037 0.123 0.000 0.631 201 A CB -0.905 18.149 19.000 0.090 0.000 0.822 201 A HN 0.661 nan 8.150 nan 0.000 0.447 202 I N -0.393 120.243 120.570 0.109 0.000 2.202 202 I HA -0.242 3.928 4.170 0.000 0.000 0.242 202 I C 2.306 178.486 176.117 0.106 0.000 1.091 202 I CA 1.113 62.469 61.300 0.093 0.000 1.368 202 I CB -0.373 37.672 38.000 0.077 0.000 1.058 202 I HN 0.288 nan 8.210 nan 0.000 0.410 203 L N -0.258 121.040 121.223 0.125 0.000 2.131 203 L HA -0.252 4.088 4.340 0.000 0.000 0.210 203 L C 2.686 179.658 176.870 0.170 0.000 1.092 203 L CA 1.311 56.231 54.840 0.135 0.000 0.759 203 L CB -0.921 41.219 42.059 0.136 0.000 0.903 203 L HN 0.417 nan 8.230 nan 0.000 0.435 204 H N 0.374 119.498 119.070 0.089 0.000 2.436 204 H HA -0.056 4.500 4.556 0.000 0.000 0.294 204 H C 2.375 177.752 175.328 0.082 0.000 1.048 204 H CA 1.177 57.279 56.048 0.090 0.000 1.353 204 H CB 0.365 30.176 29.762 0.082 0.000 1.414 204 H HN 0.280 nan 8.280 nan 0.000 0.536 205 I N 0.932 121.531 120.570 0.049 0.000 2.226 205 I HA -0.281 3.889 4.170 0.000 0.000 0.245 205 I C 2.468 178.565 176.117 -0.033 0.000 1.100 205 I CA 1.304 62.595 61.300 -0.016 0.000 1.374 205 I CB -0.073 37.946 38.000 0.032 0.000 1.057 205 I HN 0.202 nan 8.210 nan 0.000 0.413 206 K N 0.324 120.740 120.400 0.027 0.000 2.057 206 K HA -0.238 4.082 4.320 0.000 0.000 0.206 206 K C 2.048 178.723 176.600 0.124 0.000 1.050 206 K CA 1.634 57.960 56.287 0.064 0.000 0.935 206 K CB -0.197 32.364 32.500 0.101 0.000 0.715 206 K HN 0.310 nan 8.250 nan 0.000 0.439 207 E N 0.634 120.904 120.200 0.117 0.000 2.106 207 E HA -0.133 4.217 4.350 0.000 0.000 0.192 207 E C 1.477 178.153 176.600 0.126 0.000 0.984 207 E CA 1.335 57.850 56.400 0.192 0.000 0.806 207 E CB 0.088 29.865 29.700 0.130 0.000 0.750 207 E HN 0.073 nan 8.360 nan 0.000 0.458 208 T N 0.932 115.427 114.554 -0.098 0.000 2.929 208 T HA -0.066 4.284 4.350 0.000 0.000 0.271 208 T C 1.343 175.991 174.700 -0.087 0.000 1.085 208 T CA 0.757 62.768 62.100 -0.148 0.000 1.125 208 T CB -0.020 68.668 68.868 -0.300 0.000 0.874 208 T HN 0.080 nan 8.240 nan 0.000 0.494 209 K N 0.728 121.045 120.400 -0.138 0.000 2.442 209 K HA 0.004 4.324 4.320 0.000 0.000 0.198 209 K C 0.693 177.031 176.600 -0.437 0.000 1.042 209 K CA 0.841 56.945 56.287 -0.305 0.000 0.958 209 K CB -0.249 31.987 32.500 -0.440 0.000 0.766 209 K HN 0.542 nan 8.250 nan 0.000 0.474 210 Y N 0.004 120.318 120.300 0.024 0.000 2.524 210 Y HA 0.104 4.654 4.550 0.000 0.000 0.266 210 Y C 0.623 176.593 175.900 0.116 0.000 1.180 210 Y CA -0.585 57.558 58.100 0.072 0.000 1.244 210 Y CB 0.285 38.795 38.460 0.083 0.000 1.125 210 Y HN -0.344 nan 8.280 nan 0.000 0.524 211 V N 1.374 121.378 119.914 0.150 0.000 2.655 211 V HA 0.067 4.187 4.120 0.000 0.000 0.300 211 V C 0.093 176.265 176.094 0.129 0.000 1.044 211 V CA -0.162 62.222 62.300 0.141 0.000 1.095 211 V CB 1.133 32.991 31.823 0.058 0.000 0.952 211 V HN -0.082 nan 8.190 nan 0.000 0.485 212 V N 4.335 124.350 119.914 0.168 0.000 2.398 212 V HA 0.201 4.321 4.120 0.000 0.000 0.282 212 V C 0.237 176.369 176.094 0.065 0.000 1.014 212 V CA -0.580 61.770 62.300 0.082 0.000 0.838 212 V CB 1.720 33.557 31.823 0.024 0.000 1.018 212 V HN 0.959 nan 8.190 nan 0.000 0.432 213 T N 3.900 118.470 114.554 0.027 0.000 2.905 213 T HA 0.329 4.679 4.350 0.000 0.000 0.299 213 T C 1.359 176.062 174.700 0.006 0.000 1.024 213 T CA 1.783 63.890 62.100 0.011 0.000 1.151 213 T CB 0.455 69.318 68.868 -0.008 0.000 0.987 213 T HN 1.455 nan 8.240 nan 0.000 0.535 214 G N 3.164 111.970 108.800 0.011 0.000 2.234 214 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 214 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 214 G C 0.217 175.118 174.900 0.001 0.000 0.987 214 G CA 0.520 45.622 45.100 0.003 0.000 0.625 214 G HN 0.784 nan 8.290 nan 0.000 0.532 215 K N 1.308 121.711 120.400 0.005 0.000 2.312 215 K HA 0.328 4.648 4.320 0.000 0.000 0.287 215 K C 0.162 176.800 176.600 0.063 0.000 1.062 215 K CA -0.624 55.640 56.287 -0.038 0.000 0.934 215 K CB 0.130 32.517 32.500 -0.189 0.000 1.027 215 K HN 0.191 nan 8.250 nan 0.000 0.478 216 N N 4.393 123.117 118.700 0.040 0.000 2.482 216 N HA 0.181 4.921 4.740 0.000 0.000 0.260 216 N C -2.540 173.097 175.510 0.211 0.000 1.236 216 N CA -1.574 51.536 53.050 0.099 0.000 0.938 216 N CB 0.646 39.161 38.487 0.047 0.000 1.128 216 N HN 0.423 nan 8.380 nan 0.000 0.448 217 P HA 0.035 nan 4.420 nan 0.000 0.268 217 P C -0.441 176.982 177.300 0.205 0.000 1.205 217 P CA 0.127 63.364 63.100 0.227 0.000 0.771 217 P CB 0.528 32.276 31.700 0.079 0.000 0.858 218 Q N 1.986 121.956 119.800 0.282 0.000 2.278 218 Q HA 0.183 4.523 4.340 0.000 0.000 0.257 218 Q C 0.029 176.073 176.000 0.073 0.000 0.928 218 Q CA -0.399 55.513 55.803 0.181 0.000 0.932 218 Q CB 1.416 30.309 28.738 0.258 0.000 1.221 218 Q HN 0.484 nan 8.270 nan 0.000 0.434 219 E N 2.665 122.888 120.200 0.039 0.000 2.415 219 E HA 0.149 4.499 4.350 0.000 0.000 0.262 219 E C -0.859 175.740 176.600 -0.002 0.000 1.038 219 E CA -0.035 56.369 56.400 0.007 0.000 0.921 219 E CB 0.615 30.318 29.700 0.005 0.000 0.950 219 E HN 0.423 nan 8.360 nan 0.000 0.438 220 L N 4.215 125.424 121.223 -0.025 0.000 2.346 220 L HA 0.448 4.788 4.340 0.000 0.000 0.276 220 L C 0.149 177.001 176.870 -0.030 0.000 1.006 220 L CA -0.802 54.015 54.840 -0.039 0.000 0.817 220 L CB 1.724 43.737 42.059 -0.076 0.000 1.272 220 L HN 0.544 nan 8.230 nan 0.000 0.421 221 R N 2.393 122.877 120.500 -0.027 0.000 2.221 221 R HA 0.498 4.838 4.340 0.000 0.000 0.327 221 R C -1.200 175.093 176.300 -0.012 0.000 1.033 221 R CA -0.499 55.594 56.100 -0.011 0.000 0.887 221 R CB 1.261 31.559 30.300 -0.003 0.000 1.057 221 R HN 0.393 nan 8.270 nan 0.000 0.455 222 V N 4.265 124.194 119.914 0.025 0.000 2.439 222 V HA 0.416 4.536 4.120 0.000 0.000 0.282 222 V C 0.712 176.878 176.094 0.119 0.000 1.039 222 V CA -0.645 61.709 62.300 0.090 0.000 0.913 222 V CB 1.229 33.137 31.823 0.141 0.000 0.983 222 V HN 0.961 nan 8.190 nan 0.000 0.460 223 A N 0.000 122.931 122.820 0.185 0.000 2.254 223 A HA 0.000 4.320 4.320 0.000 0.000 0.244 223 A CA 0.000 52.127 52.037 0.150 0.000 0.836 223 A CB 0.000 19.103 19.000 0.172 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486