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 1egv_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 0.000 175.003 174.900 0.171 0.000 0.946 46 G CA 0.000 45.157 45.100 0.095 0.000 0.502 47 F N 0.560 120.515 119.950 0.009 0.000 2.899 47 F HA 0.624 5.151 4.527 0.000 0.000 0.337 47 F C -0.782 175.037 175.800 0.032 0.000 1.129 47 F CA -0.769 57.242 58.000 0.017 0.000 1.128 47 F CB 0.467 39.476 39.000 0.016 0.000 1.154 47 F HN 0.211 nan 8.300 nan 0.000 0.531 48 L N 1.982 122.947 121.223 -0.431 0.000 2.409 48 L HA 0.605 4.945 4.340 0.000 0.000 0.272 48 L C -0.786 175.987 176.870 -0.162 0.000 0.980 48 L CA -0.637 53.993 54.840 -0.349 0.000 0.826 48 L CB 2.324 44.071 42.059 -0.521 0.000 1.268 48 L HN 0.018 nan 8.230 nan 0.000 0.407 49 T N 1.105 115.611 114.554 -0.081 0.000 2.792 49 T HA 0.304 4.654 4.350 0.000 0.000 0.280 49 T C -0.424 174.263 174.700 -0.022 0.000 0.990 49 T CA -0.724 61.352 62.100 -0.040 0.000 0.960 49 T CB 1.482 70.341 68.868 -0.016 0.000 0.939 49 T HN 0.426 nan 8.240 nan 0.000 0.439 50 E N 1.901 122.099 120.200 -0.003 0.000 2.257 50 E HA 0.248 4.598 4.350 0.000 0.000 0.278 50 E C 0.686 177.296 176.600 0.015 0.000 1.049 50 E CA -0.347 56.065 56.400 0.021 0.000 0.876 50 E CB 0.833 30.567 29.700 0.056 0.000 1.035 50 E HN 0.518 nan 8.360 nan 0.000 0.419 51 V N 0.346 120.269 119.914 0.015 0.000 3.085 51 V HA 0.543 4.663 4.120 0.000 0.000 0.345 51 V C 0.450 176.551 176.094 0.012 0.000 1.397 51 V CA 0.175 62.481 62.300 0.010 0.000 1.165 51 V CB -0.244 31.584 31.823 0.007 0.000 1.153 51 V HN 0.787 nan 8.190 nan 0.000 0.495 52 G N 0.353 109.163 108.800 0.017 0.000 2.440 52 G HA2 -0.039 3.921 3.960 0.000 0.000 0.684 52 G HA3 -0.039 3.921 3.960 0.000 0.000 0.684 52 G C -0.674 174.239 174.900 0.022 0.000 1.309 52 G CA -0.330 44.778 45.100 0.012 0.000 0.931 52 G HN 0.687 nan 8.290 nan 0.000 0.612 53 E N 0.315 120.524 120.200 0.015 0.000 2.415 53 E HA 0.459 4.809 4.350 0.000 0.000 0.260 53 E C 1.019 177.633 176.600 0.024 0.000 1.016 53 E CA 0.219 56.633 56.400 0.023 0.000 0.924 53 E CB 0.450 30.156 29.700 0.010 0.000 0.961 53 E HN 1.313 nan 8.360 nan 0.000 0.459 54 A N 5.522 128.362 122.820 0.033 0.000 2.511 54 A HA 0.147 4.467 4.320 0.000 0.000 0.242 54 A C -0.041 177.553 177.584 0.017 0.000 1.069 54 A CA 0.151 52.202 52.037 0.023 0.000 0.763 54 A CB 0.393 19.407 19.000 0.023 0.000 1.001 54 A HN 0.735 nan 8.150 nan 0.000 0.498 55 R N 1.348 121.855 120.500 0.012 0.000 2.668 55 R HA 0.306 4.646 4.340 0.000 0.000 0.279 55 R C -0.250 176.055 176.300 0.008 0.000 0.976 55 R CA -0.937 55.168 56.100 0.009 0.000 0.978 55 R CB 0.844 31.149 30.300 0.008 0.000 1.133 55 R HN 0.795 nan 8.270 nan 0.000 0.484 56 Q N 0.987 120.791 119.800 0.007 0.000 2.286 56 Q HA 0.023 4.363 4.340 0.000 0.000 0.290 56 Q C 0.103 176.107 176.000 0.006 0.000 1.049 56 Q CA 0.493 56.300 55.803 0.006 0.000 0.923 56 Q CB 1.139 29.880 28.738 0.006 0.000 1.183 56 Q HN 0.807 nan 8.270 nan 0.000 0.383 57 G N 1.434 110.237 108.800 0.006 0.000 2.544 57 G HA2 0.169 4.129 3.960 0.000 0.000 0.242 57 G HA3 0.169 4.129 3.960 0.000 0.000 0.242 57 G C 0.798 175.702 174.900 0.007 0.000 1.247 57 G CA 0.177 45.281 45.100 0.007 0.000 0.840 57 G HN 0.725 nan 8.290 nan 0.000 0.578 58 T N -2.241 112.317 114.554 0.007 0.000 2.985 58 T HA 0.290 4.640 4.350 0.000 0.000 0.254 58 T C 0.586 175.291 174.700 0.008 0.000 1.021 58 T CA 0.127 62.231 62.100 0.007 0.000 0.957 58 T CB 0.405 69.277 68.868 0.006 0.000 1.047 58 T HN 0.404 nan 8.240 nan 0.000 0.511 59 Q N 1.402 121.207 119.800 0.009 0.000 2.421 59 Q HA 0.296 4.636 4.340 0.000 0.000 0.280 59 Q C -0.777 175.230 176.000 0.012 0.000 1.085 59 Q CA -0.616 55.192 55.803 0.010 0.000 0.807 59 Q CB 1.997 30.741 28.738 0.009 0.000 1.405 59 Q HN 0.377 nan 8.270 nan 0.000 0.419 60 Q N 1.418 121.226 119.800 0.013 0.000 3.141 60 Q HA 0.050 4.390 4.340 0.000 0.000 0.304 60 Q C -0.475 175.536 176.000 0.018 0.000 1.305 60 Q CA 0.275 56.088 55.803 0.017 0.000 0.929 60 Q CB -0.565 28.184 28.738 0.019 0.000 1.701 60 Q HN 0.546 nan 8.270 nan 0.000 0.483 61 D N -0.730 119.680 120.400 0.016 0.000 2.556 61 D HA 0.050 4.690 4.640 0.000 0.000 0.237 61 D C -0.142 176.166 176.300 0.015 0.000 1.296 61 D CA -0.236 53.773 54.000 0.014 0.000 0.807 61 D CB 0.345 41.151 40.800 0.011 0.000 1.084 61 D HN 0.534 nan 8.370 nan 0.000 0.510 62 E N -0.985 119.225 120.200 0.017 0.000 2.413 62 E HA 0.613 4.963 4.350 0.000 0.000 0.277 62 E C -1.550 175.063 176.600 0.022 0.000 0.958 62 E CA -1.188 55.222 56.400 0.016 0.000 0.779 62 E CB 2.113 31.820 29.700 0.011 0.000 1.278 62 E HN -0.156 nan 8.360 nan 0.000 0.456 63 V N 2.270 122.196 119.914 0.021 0.000 2.495 63 V HA 0.320 4.440 4.120 0.000 0.000 0.298 63 V C -0.348 175.751 176.094 0.009 0.000 1.031 63 V CA -0.925 61.390 62.300 0.024 0.000 0.871 63 V CB 1.597 33.442 31.823 0.037 0.000 0.988 63 V HN 0.669 nan 8.190 nan 0.000 0.432 64 I N 5.531 126.103 120.570 0.004 0.000 2.371 64 I HA 0.335 4.505 4.170 0.000 0.000 0.290 64 I C 0.074 176.175 176.117 -0.027 0.000 1.028 64 I CA 0.072 61.364 61.300 -0.014 0.000 1.345 64 I CB 1.295 39.285 38.000 -0.017 0.000 1.407 64 I HN 0.460 nan 8.210 nan 0.000 0.501 65 I N 5.930 126.470 120.570 -0.050 0.000 2.304 65 I HA 0.350 4.520 4.170 0.000 0.000 0.291 65 I C 0.427 176.466 176.117 -0.130 0.000 1.018 65 I CA -0.342 60.905 61.300 -0.087 0.000 1.260 65 I CB 1.308 39.244 38.000 -0.106 0.000 1.390 65 I HN 0.597 nan 8.210 nan 0.000 0.475 66 A N 7.316 130.054 122.820 -0.136 0.000 2.258 66 A HA 0.708 5.028 4.320 0.000 0.000 0.316 66 A C -0.292 177.154 177.584 -0.230 0.000 1.279 66 A CA -0.526 51.420 52.037 -0.152 0.000 0.876 66 A CB 0.797 19.738 19.000 -0.098 0.000 1.170 66 A HN 0.598 nan 8.150 nan 0.000 0.520 67 V N 1.055 120.785 119.914 -0.308 0.000 2.769 67 V HA 0.940 5.060 4.120 0.000 0.000 0.312 67 V C 0.621 176.560 176.094 -0.258 0.000 1.058 67 V CA -0.173 61.873 62.300 -0.424 0.000 0.952 67 V CB 1.113 32.434 31.823 -0.837 0.000 1.019 67 V HN 1.153 nan 8.190 nan 0.000 0.445 68 G N 2.257 110.970 108.800 -0.145 0.000 2.636 68 G HA2 0.417 4.377 3.960 0.000 0.000 0.246 68 G HA3 0.417 4.377 3.960 0.000 0.000 0.246 68 G C -1.183 173.648 174.900 -0.116 0.000 1.216 68 G CA -0.605 44.451 45.100 -0.073 0.000 0.854 68 G HN 0.755 nan 8.290 nan 0.000 0.572 69 P HA -0.002 nan 4.420 nan 0.000 0.230 69 P C 0.898 178.120 177.300 -0.129 0.000 1.158 69 P CA 1.321 64.288 63.100 -0.221 0.000 0.769 69 P CB 0.436 32.099 31.700 -0.061 0.000 0.807 70 A N -1.450 121.326 122.820 -0.074 0.000 2.470 70 A HA 0.241 4.561 4.320 0.000 0.000 0.251 70 A C 0.341 177.913 177.584 -0.021 0.000 1.245 70 A CA -0.572 51.358 52.037 -0.179 0.000 0.932 70 A CB -0.863 18.037 19.000 -0.167 0.000 1.037 70 A HN 0.097 nan 8.150 nan 0.000 0.522 71 F N 1.236 121.118 119.950 -0.113 0.000 2.543 71 F HA 0.401 4.928 4.527 0.000 0.000 0.375 71 F C 1.462 177.253 175.800 -0.015 0.000 1.075 71 F CA 1.347 59.294 58.000 -0.088 0.000 1.225 71 F CB 0.558 39.417 39.000 -0.235 0.000 1.099 71 F HN 0.383 nan 8.300 nan 0.000 0.561 72 G N 4.353 113.171 108.800 0.029 0.000 2.175 72 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 72 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 72 G C 0.148 175.015 174.900 -0.056 0.000 0.979 72 G CA 0.623 45.735 45.100 0.021 0.000 0.663 72 G HN 0.576 nan 8.290 nan 0.000 0.533 73 L N -0.754 120.427 121.223 -0.069 0.000 3.073 73 L HA 0.815 5.155 4.340 0.000 0.000 0.194 73 L C 2.764 179.559 176.870 -0.126 0.000 1.355 73 L CA 1.440 56.209 54.840 -0.118 0.000 2.306 73 L CB -1.286 40.666 42.059 -0.179 0.000 2.239 73 L HN 0.318 nan 8.230 nan 0.000 0.978 74 A N -0.790 121.905 122.820 -0.209 0.000 2.070 74 A HA -0.080 4.240 4.320 0.000 0.000 0.220 74 A C 0.841 178.381 177.584 -0.072 0.000 1.159 74 A CA 1.018 52.974 52.037 -0.134 0.000 0.656 74 A CB -0.420 18.468 19.000 -0.187 0.000 0.800 74 A HN 0.594 nan 8.150 nan 0.000 0.453 75 Q N -1.876 117.882 119.800 -0.071 0.000 2.345 75 Q HA 0.498 4.838 4.340 0.000 0.000 0.268 75 Q C 0.182 176.038 176.000 -0.240 0.000 1.054 75 Q CA 0.204 55.960 55.803 -0.079 0.000 0.835 75 Q CB 1.806 30.567 28.738 0.039 0.000 1.339 75 Q HN 0.353 nan 8.270 nan 0.000 0.447 76 T N -3.226 111.011 114.554 -0.528 0.000 3.130 76 T HA 0.326 4.676 4.350 0.000 0.000 0.288 76 T C -0.025 174.055 174.700 -1.034 0.000 0.936 76 T CA 0.084 61.748 62.100 -0.727 0.000 0.897 76 T CB 0.126 68.835 68.868 -0.266 0.000 1.178 76 T HN 0.410 nan 8.240 nan 0.000 0.543 77 V N 0.069 119.415 119.914 -0.947 0.000 3.114 77 V HA 0.833 4.953 4.120 0.000 0.000 0.308 77 V C -0.879 175.075 176.094 -0.233 0.000 1.168 77 V CA -1.308 60.679 62.300 -0.522 0.000 1.015 77 V CB 1.811 33.495 31.823 -0.231 0.000 1.050 77 V HN 0.415 nan 8.190 nan 0.000 0.433 78 N N 1.354 120.064 118.700 0.018 0.000 2.418 78 N HA 0.272 5.012 4.740 0.000 0.000 0.283 78 N C 0.937 176.480 175.510 0.056 0.000 1.267 78 N CA 0.013 53.143 53.050 0.132 0.000 0.975 78 N CB 0.635 39.227 38.487 0.176 0.000 1.167 78 N HN 0.915 nan 8.380 nan 0.000 0.581 79 I N -0.728 119.875 120.570 0.056 0.000 2.315 79 I HA -0.212 3.958 4.170 0.000 0.000 0.251 79 I C 0.939 177.038 176.117 -0.029 0.000 1.125 79 I CA 1.278 62.586 61.300 0.014 0.000 1.392 79 I CB 0.082 38.063 38.000 -0.032 0.000 1.065 79 I HN 0.482 nan 8.210 nan 0.000 0.424 80 V N -1.717 118.164 119.914 -0.055 0.000 3.099 80 V HA 0.588 4.708 4.120 0.000 0.000 0.356 80 V C 1.101 177.197 176.094 0.004 0.000 1.364 80 V CA 0.108 62.383 62.300 -0.041 0.000 1.229 80 V CB -0.629 31.137 31.823 -0.094 0.000 1.227 80 V HN 0.494 nan 8.190 nan 0.000 0.493 81 G N 1.028 109.829 108.800 0.001 0.000 2.143 81 G HA2 -0.245 3.715 3.960 0.000 0.000 0.249 81 G HA3 -0.245 3.715 3.960 0.000 0.000 0.249 81 G C -0.029 174.855 174.900 -0.028 0.000 0.981 81 G CA 0.247 45.337 45.100 -0.017 0.000 0.665 81 G HN 0.621 nan 8.290 nan 0.000 0.528 82 I N 2.127 122.696 120.570 -0.001 0.000 2.471 82 I HA 0.239 4.409 4.170 0.000 0.000 0.286 82 I C -1.717 174.371 176.117 -0.049 0.000 1.079 82 I CA -2.079 59.219 61.300 -0.003 0.000 1.398 82 I CB 0.935 38.969 38.000 0.057 0.000 1.403 82 I HN -0.123 nan 8.210 nan 0.000 0.530 83 P HA -0.007 nan 4.420 nan 0.000 0.265 83 P C 0.215 177.441 177.300 -0.123 0.000 1.193 83 P CA 0.279 63.280 63.100 -0.165 0.000 0.765 83 P CB 0.301 31.897 31.700 -0.173 0.000 0.823 84 H N 1.798 120.693 119.070 -0.292 0.000 2.387 84 H HA -0.200 4.356 4.556 0.000 0.000 0.299 84 H C 1.967 177.143 175.328 -0.252 0.000 1.099 84 H CA 1.091 56.924 56.048 -0.358 0.000 1.315 84 H CB 0.213 29.546 29.762 -0.714 0.000 1.380 84 H HN 0.465 nan 8.280 nan 0.000 0.513 85 K N 0.697 120.783 120.400 -0.523 0.000 2.032 85 K HA -0.149 4.171 4.320 0.000 0.000 0.209 85 K C 2.346 178.730 176.600 -0.360 0.000 1.048 85 K CA 1.698 57.428 56.287 -0.930 0.000 0.927 85 K CB 0.090 32.003 32.500 -0.979 0.000 0.712 85 K HN 0.120 nan 8.250 nan 0.000 0.441 86 S N 0.915 116.474 115.700 -0.236 0.000 2.383 86 S HA -0.088 4.382 4.470 0.000 0.000 0.227 86 S C 1.912 176.445 174.600 -0.112 0.000 1.026 86 S CA 1.143 59.260 58.200 -0.137 0.000 0.981 86 S CB -0.213 62.926 63.200 -0.101 0.000 0.818 86 S HN 0.258 nan 8.310 nan 0.000 0.472 87 I N 0.897 121.379 120.570 -0.146 0.000 2.179 87 I HA -0.171 3.999 4.170 0.000 0.000 0.242 87 I C 2.237 178.258 176.117 -0.159 0.000 1.088 87 I CA 0.881 61.996 61.300 -0.309 0.000 1.357 87 I CB -0.279 37.428 38.000 -0.489 0.000 1.051 87 I HN 0.219 nan 8.210 nan 0.000 0.409 88 L N 0.817 122.047 121.223 0.011 0.000 2.083 88 L HA -0.187 4.153 4.340 0.000 0.000 0.209 88 L C 2.612 179.493 176.870 0.018 0.000 1.083 88 L CA 1.671 56.549 54.840 0.062 0.000 0.752 88 L CB -0.869 41.349 42.059 0.265 0.000 0.899 88 L HN 0.160 nan 8.230 nan 0.000 0.433 89 R N -0.562 119.931 120.500 -0.011 0.000 2.073 89 R HA -0.158 4.182 4.340 0.000 0.000 0.234 89 R C 1.927 178.222 176.300 -0.008 0.000 1.134 89 R CA 1.509 57.600 56.100 -0.015 0.000 0.952 89 R CB -0.086 30.188 30.300 -0.044 0.000 0.850 89 R HN 0.353 nan 8.270 nan 0.000 0.433 90 E N 0.219 120.412 120.200 -0.012 0.000 2.072 90 E HA -0.079 4.271 4.350 0.000 0.000 0.190 90 E C 2.144 178.759 176.600 0.024 0.000 0.982 90 E CA 0.882 57.291 56.400 0.015 0.000 0.803 90 E CB -0.242 29.484 29.700 0.044 0.000 0.755 90 E HN 0.171 nan 8.360 nan 0.000 0.453 91 V N 1.632 121.557 119.914 0.018 0.000 2.343 91 V HA -0.236 3.884 4.120 0.000 0.000 0.247 91 V C 2.426 178.527 176.094 0.011 0.000 1.051 91 V CA 1.380 63.693 62.300 0.023 0.000 1.036 91 V CB -0.458 31.370 31.823 0.008 0.000 0.654 91 V HN 0.186 nan 8.190 nan 0.000 0.451 92 I N 0.431 121.005 120.570 0.006 0.000 2.208 92 I HA -0.259 3.911 4.170 0.000 0.000 0.245 92 I C 2.615 178.737 176.117 0.009 0.000 1.097 92 I CA 1.546 62.850 61.300 0.008 0.000 1.363 92 I CB -0.516 37.492 38.000 0.014 0.000 1.051 92 I HN 0.291 nan 8.210 nan 0.000 0.413 93 A N 0.692 123.517 122.820 0.009 0.000 1.930 93 A HA -0.093 4.227 4.320 0.000 0.000 0.217 93 A C 2.442 180.030 177.584 0.007 0.000 1.175 93 A CA 1.716 53.757 52.037 0.007 0.000 0.627 93 A CB -1.378 17.626 19.000 0.005 0.000 0.815 93 A HN 0.454 nan 8.150 nan 0.000 0.443 94 G N 0.132 108.938 108.800 0.009 0.000 2.440 94 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 94 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 94 G C 1.522 176.425 174.900 0.006 0.000 1.154 94 G CA 1.188 46.292 45.100 0.007 0.000 0.767 94 G HN 0.477 nan 8.290 nan 0.000 0.552 95 I N 0.424 121.000 120.570 0.010 0.000 2.163 95 I HA -0.130 4.040 4.170 0.000 0.000 0.240 95 I C 2.768 178.890 176.117 0.008 0.000 1.081 95 I CA 1.310 62.617 61.300 0.012 0.000 1.353 95 I CB -0.280 37.729 38.000 0.015 0.000 1.054 95 I HN 0.214 nan 8.210 nan 0.000 0.407 96 E N 0.439 120.643 120.200 0.007 0.000 2.153 96 E HA -0.250 4.100 4.350 0.000 0.000 0.194 96 E C 2.026 178.628 176.600 0.003 0.000 0.988 96 E CA 0.848 57.252 56.400 0.006 0.000 0.811 96 E CB -0.120 29.584 29.700 0.006 0.000 0.746 96 E HN 0.455 nan 8.360 nan 0.000 0.466 97 E N 0.584 120.785 120.200 0.002 0.000 2.171 97 E HA -0.190 4.160 4.350 0.000 0.000 0.197 97 E C 1.187 177.785 176.600 -0.004 0.000 0.997 97 E CA 0.790 57.189 56.400 -0.001 0.000 0.810 97 E CB 0.162 29.861 29.700 -0.003 0.000 0.738 97 E HN 0.196 nan 8.360 nan 0.000 0.467 98 E N -0.751 119.447 120.200 -0.004 0.000 2.444 98 E HA 0.070 4.420 4.350 0.000 0.000 0.191 98 E C 0.629 177.227 176.600 -0.003 0.000 1.041 98 E CA 0.352 56.748 56.400 -0.007 0.000 0.883 98 E CB 0.832 30.525 29.700 -0.011 0.000 1.024 98 E HN 0.338 nan 8.360 nan 0.000 0.470 99 G N 1.822 110.622 108.800 -0.000 0.000 2.246 99 G HA2 -0.237 3.723 3.960 0.000 0.000 0.273 99 G HA3 -0.237 3.723 3.960 0.000 0.000 0.273 99 G C 0.190 175.093 174.900 0.005 0.000 1.055 99 G CA 0.120 45.221 45.100 0.002 0.000 0.851 99 G HN 0.198 nan 8.290 nan 0.000 0.500 100 I N -0.545 120.029 120.570 0.007 0.000 2.740 100 I HA 0.389 4.559 4.170 0.000 0.000 0.303 100 I C 0.624 176.748 176.117 0.010 0.000 1.044 100 I CA -1.083 60.223 61.300 0.010 0.000 1.064 100 I CB 1.827 39.836 38.000 0.015 0.000 1.249 100 I HN 0.043 nan 8.210 nan 0.000 0.433 101 K N 2.844 123.251 120.400 0.011 0.000 2.270 101 K HA 0.562 4.882 4.320 0.000 0.000 0.276 101 K C -0.270 176.336 176.600 0.010 0.000 1.023 101 K CA -0.410 55.882 56.287 0.009 0.000 0.955 101 K CB 1.103 33.608 32.500 0.009 0.000 0.975 101 K HN 0.682 nan 8.250 nan 0.000 0.471 102 A N 3.347 126.172 122.820 0.008 0.000 2.276 102 A HA 0.396 4.716 4.320 0.000 0.000 0.316 102 A C -0.450 177.135 177.584 0.001 0.000 1.229 102 A CA -0.615 51.425 52.037 0.005 0.000 0.851 102 A CB 0.501 19.504 19.000 0.005 0.000 1.165 102 A HN 0.812 nan 8.150 nan 0.000 0.513 103 R N 2.406 122.903 120.500 -0.005 0.000 2.561 103 R HA 0.622 4.962 4.340 0.000 0.000 0.297 103 R C -1.833 174.453 176.300 -0.023 0.000 0.969 103 R CA -0.353 55.742 56.100 -0.009 0.000 0.879 103 R CB 1.781 32.078 30.300 -0.004 0.000 1.178 103 R HN 0.478 nan 8.270 nan 0.000 0.445 104 V N 6.491 126.388 119.914 -0.028 0.000 2.483 104 V HA 0.511 4.631 4.120 0.000 0.000 0.295 104 V C 0.167 176.228 176.094 -0.057 0.000 1.035 104 V CA -0.663 61.603 62.300 -0.056 0.000 0.896 104 V CB 1.412 33.201 31.823 -0.057 0.000 0.986 104 V HN 0.733 nan 8.190 nan 0.000 0.447 105 I N 1.651 122.173 120.570 -0.081 0.000 2.934 105 I HA 0.761 4.931 4.170 0.000 0.000 0.306 105 I C -0.565 175.477 176.117 -0.125 0.000 1.110 105 I CA -1.098 60.160 61.300 -0.068 0.000 1.019 105 I CB 2.209 40.185 38.000 -0.040 0.000 1.227 105 I HN 0.629 nan 8.210 nan 0.000 0.434 106 R N 3.559 123.987 120.500 -0.120 0.000 2.445 106 R HA 0.679 5.019 4.340 0.000 0.000 0.308 106 R C -1.619 174.451 176.300 -0.384 0.000 0.961 106 R CA -0.321 55.615 56.100 -0.273 0.000 0.862 106 R CB 1.568 31.683 30.300 -0.309 0.000 1.144 106 R HN 0.913 nan 8.270 nan 0.000 0.447 107 C N 4.138 123.174 119.300 -0.440 0.000 2.391 107 C HA 0.524 4.984 4.460 0.000 0.000 0.339 107 C C 0.461 175.134 174.990 -0.528 0.000 1.205 107 C CA -0.541 58.283 59.018 -0.323 0.000 1.937 107 C CB 0.606 28.272 27.740 -0.123 0.000 2.341 107 C HN 0.965 nan 8.230 nan 0.000 0.516 108 F N -0.299 119.667 119.950 0.027 0.000 2.778 108 F HA 0.185 4.712 4.527 0.000 0.000 0.314 108 F C 2.005 177.823 175.800 0.029 0.000 1.073 108 F CA -0.034 57.987 58.000 0.035 0.000 1.218 108 F CB -0.037 38.980 39.000 0.027 0.000 1.037 108 F HN 0.485 nan 8.300 nan 0.000 0.594 109 K N 0.029 120.538 120.400 0.181 0.000 2.365 109 K HA 0.084 4.404 4.320 0.000 0.000 0.199 109 K C 0.580 177.209 176.600 0.049 0.000 1.045 109 K CA 0.756 57.106 56.287 0.105 0.000 0.962 109 K CB 0.187 32.732 32.500 0.075 0.000 0.759 109 K HN 0.113 nan 8.250 nan 0.000 0.469 110 S N -0.973 114.764 115.700 0.062 0.000 2.547 110 S HA 0.163 4.633 4.470 0.000 0.000 0.270 110 S C -0.059 174.598 174.600 0.095 0.000 1.150 110 S CA -0.732 57.497 58.200 0.048 0.000 0.850 110 S CB 1.608 64.808 63.200 0.001 0.000 1.118 110 S HN 0.098 nan 8.310 nan 0.000 0.461 111 S N 1.108 116.882 115.700 0.123 0.000 2.540 111 S HA 0.209 4.679 4.470 0.000 0.000 0.218 111 S C 0.279 175.057 174.600 0.295 0.000 0.977 111 S CA -0.254 58.045 58.200 0.165 0.000 0.918 111 S CB -0.244 63.007 63.200 0.086 0.000 0.806 111 S HN 0.764 nan 8.310 nan 0.000 0.496 112 D N 1.715 122.288 120.400 0.289 0.000 2.458 112 D HA 0.016 4.656 4.640 0.000 0.000 0.243 112 D C 1.119 177.540 176.300 0.202 0.000 1.146 112 D CA 0.079 54.241 54.000 0.269 0.000 0.877 112 D CB 1.649 42.661 40.800 0.353 0.000 1.176 112 D HN 0.037 nan 8.370 nan 0.000 0.461 113 V N 4.596 124.584 119.914 0.123 0.000 2.667 113 V HA -0.158 3.962 4.120 0.000 0.000 0.252 113 V C 2.160 178.282 176.094 0.047 0.000 1.065 113 V CA 2.162 64.511 62.300 0.082 0.000 1.083 113 V CB -0.278 31.588 31.823 0.071 0.000 0.692 113 V HN 0.718 nan 8.190 nan 0.000 0.468 114 A N -0.673 122.157 122.820 0.016 0.000 1.898 114 A HA -0.116 4.204 4.320 0.000 0.000 0.216 114 A C 1.961 179.384 177.584 -0.269 0.000 1.181 114 A CA 1.856 53.825 52.037 -0.113 0.000 0.620 114 A CB -0.744 18.120 19.000 -0.228 0.000 0.819 114 A HN 0.555 nan 8.150 nan 0.000 0.442 115 F N -0.396 119.548 119.950 -0.011 0.000 2.206 115 F HA -0.113 4.414 4.527 0.000 0.000 0.298 115 F C 2.414 178.183 175.800 -0.052 0.000 1.090 115 F CA 1.211 59.189 58.000 -0.037 0.000 1.323 115 F CB -0.367 38.632 39.000 -0.001 0.000 1.028 115 F HN 0.017 nan 8.300 nan 0.000 0.492 116 V N 0.212 120.196 119.914 0.116 0.000 2.252 116 V HA -0.381 3.739 4.120 0.000 0.000 0.249 116 V C 2.582 178.654 176.094 -0.037 0.000 1.056 116 V CA 2.099 64.416 62.300 0.028 0.000 1.022 116 V CB -1.297 30.535 31.823 0.015 0.000 0.641 116 V HN 0.377 nan 8.190 nan 0.000 0.445 117 A N -0.747 122.035 122.820 -0.063 0.000 1.972 117 A HA -0.146 4.174 4.320 0.000 0.000 0.219 117 A C 2.370 179.824 177.584 -0.217 0.000 1.169 117 A CA 1.910 53.889 52.037 -0.096 0.000 0.635 117 A CB -0.620 18.370 19.000 -0.018 0.000 0.810 117 A HN 0.343 nan 8.150 nan 0.000 0.446 118 V N 0.296 120.003 119.914 -0.344 0.000 2.343 118 V HA -0.268 3.852 4.120 0.000 0.000 0.247 118 V C 2.416 178.422 176.094 -0.148 0.000 1.051 118 V CA 2.194 64.271 62.300 -0.372 0.000 1.036 118 V CB -0.782 30.815 31.823 -0.377 0.000 0.654 118 V HN 0.617 nan 8.190 nan 0.000 0.451 119 E N 0.207 120.371 120.200 -0.061 0.000 2.097 119 E HA -0.229 4.121 4.350 0.000 0.000 0.196 119 E C 2.264 178.845 176.600 -0.031 0.000 1.000 119 E CA 1.521 57.911 56.400 -0.016 0.000 0.804 119 E CB -0.439 29.270 29.700 0.015 0.000 0.740 119 E HN 0.675 nan 8.360 nan 0.000 0.454 120 G N 1.766 110.535 108.800 -0.051 0.000 2.403 120 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 120 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 120 G C 1.299 176.176 174.900 -0.038 0.000 1.154 120 G CA 0.793 45.867 45.100 -0.043 0.000 0.784 120 G HN 0.399 nan 8.290 nan 0.000 0.538 121 N N 0.252 118.916 118.700 -0.061 0.000 2.244 121 N HA -0.082 4.658 4.740 0.000 0.000 0.183 121 N C 2.132 177.626 175.510 -0.026 0.000 1.016 121 N CA 0.326 53.353 53.050 -0.037 0.000 0.866 121 N CB -0.356 38.107 38.487 -0.041 0.000 0.980 121 N HN 0.215 nan 8.380 nan 0.000 0.430 122 R N 0.274 120.754 120.500 -0.033 0.000 2.127 122 R HA 0.033 4.373 4.340 0.000 0.000 0.238 122 R C 1.748 178.045 176.300 -0.005 0.000 1.134 122 R CA 1.096 57.187 56.100 -0.016 0.000 0.975 122 R CB -0.100 30.194 30.300 -0.010 0.000 0.865 122 R HN 0.337 nan 8.270 nan 0.000 0.447 123 L N -0.267 120.953 121.223 -0.006 0.000 2.616 123 L HA 0.125 4.465 4.340 0.000 0.000 0.229 123 L C 0.756 177.626 176.870 0.001 0.000 1.110 123 L CA -0.260 54.580 54.840 -0.000 0.000 0.884 123 L CB 0.601 42.660 42.059 0.001 0.000 1.115 123 L HN -0.053 nan 8.230 nan 0.000 0.481 124 S N 0.043 115.743 115.700 -0.000 0.000 2.499 124 S HA 0.257 4.727 4.470 0.000 0.000 0.275 124 S C 1.486 176.091 174.600 0.009 0.000 1.257 124 S CA -0.076 58.127 58.200 0.004 0.000 1.050 124 S CB 1.563 64.767 63.200 0.007 0.000 0.937 124 S HN 0.328 nan 8.310 nan 0.000 0.490 125 G N 3.013 111.819 108.800 0.010 0.000 2.475 125 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 125 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 125 G C 1.435 176.344 174.900 0.015 0.000 1.125 125 G CA 1.068 46.175 45.100 0.011 0.000 0.755 125 G HN 1.015 nan 8.290 nan 0.000 0.565 126 S N -0.960 114.752 115.700 0.020 0.000 2.556 126 S HA 0.390 4.860 4.470 0.000 0.000 0.216 126 S C 1.895 176.512 174.600 0.028 0.000 0.970 126 S CA 0.892 59.108 58.200 0.027 0.000 0.912 126 S CB 0.143 63.364 63.200 0.036 0.000 0.790 126 S HN 1.525 nan 8.310 nan 0.000 0.504 127 G N 1.196 110.008 108.800 0.021 0.000 2.189 127 G HA2 -0.217 3.743 3.960 0.000 0.000 0.267 127 G HA3 -0.217 3.743 3.960 0.000 0.000 0.267 127 G C 0.012 174.927 174.900 0.025 0.000 0.975 127 G CA 0.445 45.556 45.100 0.019 0.000 0.644 127 G HN 0.526 nan 8.290 nan 0.000 0.537 128 I N 1.604 122.194 120.570 0.032 0.000 2.392 128 I HA 0.651 4.821 4.170 0.000 0.000 0.295 128 I C 0.676 176.816 176.117 0.038 0.000 0.985 128 I CA -0.433 60.891 61.300 0.040 0.000 1.221 128 I CB 1.320 39.362 38.000 0.071 0.000 1.366 128 I HN 0.467 nan 8.210 nan 0.000 0.467 129 S N 6.354 122.080 115.700 0.043 0.000 2.618 129 S HA 0.799 5.269 4.470 0.000 0.000 0.277 129 S C -0.882 173.748 174.600 0.050 0.000 1.138 129 S CA -0.830 57.389 58.200 0.032 0.000 0.844 129 S CB 2.356 65.559 63.200 0.005 0.000 1.127 129 S HN 0.371 nan 8.310 nan 0.000 0.474 130 I N 1.342 121.929 120.570 0.029 0.000 2.418 130 I HA 0.558 4.728 4.170 0.000 0.000 0.287 130 I C 0.439 176.553 176.117 -0.005 0.000 1.008 130 I CA -0.753 60.569 61.300 0.036 0.000 1.104 130 I CB 1.811 39.829 38.000 0.030 0.000 1.264 130 I HN 0.905 nan 8.210 nan 0.000 0.438 131 G N 7.317 116.128 108.800 0.019 0.000 2.348 131 G HA2 0.786 4.746 3.960 0.000 0.000 0.312 131 G HA3 0.786 4.746 3.960 0.000 0.000 0.312 131 G C -0.684 174.213 174.900 -0.005 0.000 1.126 131 G CA -0.408 44.684 45.100 -0.013 0.000 0.865 131 G HN 0.523 nan 8.290 nan 0.000 0.474 132 I N 1.465 121.989 120.570 -0.076 0.000 2.512 132 I HA 0.249 4.419 4.170 0.000 0.000 0.287 132 I C -0.205 175.891 176.117 -0.036 0.000 1.069 132 I CA -0.668 60.596 61.300 -0.059 0.000 1.056 132 I CB 2.233 40.120 38.000 -0.189 0.000 1.229 132 I HN 0.396 nan 8.210 nan 0.000 0.429 133 Q N 2.688 122.539 119.800 0.085 0.000 2.256 133 Q HA 0.351 4.691 4.340 0.000 0.000 0.232 133 Q C 0.885 177.015 176.000 0.216 0.000 0.965 133 Q CA -0.561 55.327 55.803 0.142 0.000 0.908 133 Q CB 1.732 30.570 28.738 0.167 0.000 1.209 133 Q HN 0.627 nan 8.270 nan 0.000 0.489 134 S N 0.844 116.682 115.700 0.230 0.000 2.370 134 S HA -0.195 4.275 4.470 0.000 0.000 0.226 134 S C 1.516 176.278 174.600 0.270 0.000 1.033 134 S CA 1.812 60.135 58.200 0.206 0.000 1.011 134 S CB -0.131 63.215 63.200 0.244 0.000 0.852 134 S HN 0.562 nan 8.310 nan 0.000 0.457 135 K N 0.466 120.997 120.400 0.218 0.000 2.442 135 K HA 0.139 4.459 4.320 0.000 0.000 0.198 135 K C 1.319 178.024 176.600 0.175 0.000 1.042 135 K CA 1.074 57.470 56.287 0.181 0.000 0.958 135 K CB -0.186 32.406 32.500 0.154 0.000 0.766 135 K HN 0.408 nan 8.250 nan 0.000 0.474 136 G N 0.351 109.272 108.800 0.202 0.000 2.255 136 G HA2 -0.201 3.759 3.960 0.000 0.000 0.196 136 G HA3 -0.201 3.759 3.960 0.000 0.000 0.196 136 G C 0.074 175.121 174.900 0.244 0.000 0.998 136 G CA -0.077 45.174 45.100 0.252 0.000 0.656 136 G HN 0.297 nan 8.290 nan 0.000 0.490 137 T N 2.383 117.040 114.554 0.171 0.000 2.908 137 T HA 0.483 4.833 4.350 0.000 0.000 0.301 137 T C 0.218 175.020 174.700 0.170 0.000 1.019 137 T CA 1.271 63.460 62.100 0.148 0.000 1.152 137 T CB 1.285 70.213 68.868 0.100 0.000 0.966 137 T HN 0.309 nan 8.240 nan 0.000 0.540 138 T N 2.383 117.063 114.554 0.210 0.000 2.900 138 T HA 0.651 5.001 4.350 0.000 0.000 0.295 138 T C -1.075 173.815 174.700 0.316 0.000 1.044 138 T CA -0.597 61.639 62.100 0.226 0.000 0.995 138 T CB 2.060 71.034 68.868 0.177 0.000 1.072 138 T HN 0.475 nan 8.240 nan 0.000 0.473 139 V N 2.990 123.045 119.914 0.234 0.000 2.888 139 V HA 0.626 4.746 4.120 0.000 0.000 0.309 139 V C -1.573 174.627 176.094 0.177 0.000 1.114 139 V CA -0.943 61.478 62.300 0.202 0.000 0.940 139 V CB 1.762 33.650 31.823 0.109 0.000 1.021 139 V HN 0.850 nan 8.190 nan 0.000 0.426 140 I N 6.696 127.359 120.570 0.155 0.000 2.330 140 I HA 0.511 4.681 4.170 0.000 0.000 0.289 140 I C -0.271 175.834 176.117 -0.020 0.000 1.001 140 I CA -0.413 60.943 61.300 0.094 0.000 1.193 140 I CB 1.001 39.080 38.000 0.132 0.000 1.345 140 I HN 0.644 nan 8.210 nan 0.000 0.461 141 H N 6.059 125.088 119.070 -0.068 0.000 2.812 141 H HA 0.546 5.102 4.556 0.000 0.000 0.355 141 H C -1.440 173.823 175.328 -0.109 0.000 1.207 141 H CA -0.565 55.423 56.048 -0.101 0.000 1.217 141 H CB 2.533 32.243 29.762 -0.086 0.000 1.874 141 H HN 0.586 nan 8.280 nan 0.000 0.581 142 Q N 1.936 121.895 119.800 0.265 0.000 2.281 142 Q HA 0.142 4.482 4.340 0.000 0.000 0.263 142 Q C -1.337 174.747 176.000 0.140 0.000 0.989 142 Q CA -0.651 55.210 55.803 0.096 0.000 0.852 142 Q CB 1.896 30.594 28.738 -0.067 0.000 1.337 142 Q HN 0.684 nan 8.270 nan 0.000 0.418 143 Q N 1.605 121.444 119.800 0.064 0.000 2.436 143 Q HA 0.082 4.422 4.340 0.000 0.000 0.326 143 Q C 0.643 176.661 176.000 0.030 0.000 1.079 143 Q CA 2.259 58.082 55.803 0.032 0.000 1.049 143 Q CB 0.028 28.775 28.738 0.014 0.000 1.047 143 Q HN 0.986 nan 8.270 nan 0.000 0.386 144 G N 2.732 111.551 108.800 0.031 0.000 2.391 144 G HA2 -0.215 3.745 3.960 0.000 0.000 0.204 144 G HA3 -0.215 3.745 3.960 0.000 0.000 0.204 144 G C -0.044 174.870 174.900 0.023 0.000 1.012 144 G CA -0.302 44.810 45.100 0.019 0.000 0.651 144 G HN 0.523 nan 8.290 nan 0.000 0.494 145 L N 3.377 124.630 121.223 0.050 0.000 2.395 145 L HA 0.404 4.744 4.340 0.000 0.000 0.269 145 L C -1.248 175.679 176.870 0.094 0.000 1.133 145 L CA -1.813 53.049 54.840 0.038 0.000 0.812 145 L CB 0.620 42.648 42.059 -0.052 0.000 1.125 145 L HN 0.090 nan 8.230 nan 0.000 0.452 146 P HA 0.083 nan 4.420 nan 0.000 0.270 146 P C -2.319 175.016 177.300 0.058 0.000 1.223 146 P CA -1.248 61.868 63.100 0.028 0.000 0.785 146 P CB 0.024 31.724 31.700 0.000 0.000 0.923 147 P HA -0.092 nan 4.420 nan 0.000 0.216 147 P C 0.981 178.227 177.300 -0.091 0.000 1.153 147 P CA 1.612 64.577 63.100 -0.225 0.000 0.858 147 P CB -0.032 31.307 31.700 -0.603 0.000 0.789 148 L N -2.123 119.050 121.223 -0.083 0.000 2.791 148 L HA 0.193 4.533 4.340 0.000 0.000 0.239 148 L C 0.420 177.243 176.870 -0.078 0.000 1.203 148 L CA -0.070 54.727 54.840 -0.072 0.000 1.002 148 L CB -0.064 41.971 42.059 -0.041 0.000 1.295 148 L HN -0.148 nan 8.230 nan 0.000 0.504 149 S N 0.740 116.377 115.700 -0.105 0.000 2.621 149 S HA 0.614 5.084 4.470 0.000 0.000 0.302 149 S C -0.414 173.949 174.600 -0.394 0.000 1.093 149 S CA -0.700 57.390 58.200 -0.184 0.000 1.017 149 S CB 1.735 64.847 63.200 -0.147 0.000 1.077 149 S HN 0.435 nan 8.310 nan 0.000 0.517 150 N N 0.429 118.896 118.700 -0.388 0.000 3.039 150 N HA 0.345 5.085 4.740 0.000 0.000 0.257 150 N C -0.042 175.243 175.510 -0.376 0.000 1.497 150 N CA -0.772 51.954 53.050 -0.540 0.000 0.861 150 N CB 0.738 38.996 38.487 -0.381 0.000 1.479 150 N HN 0.339 nan 8.380 nan 0.000 0.547 151 L N -0.460 120.540 121.223 -0.371 0.000 2.145 151 L HA 0.197 4.537 4.340 0.000 0.000 0.201 151 L C 0.200 176.936 176.870 -0.223 0.000 1.075 151 L CA 1.159 55.779 54.840 -0.366 0.000 0.773 151 L CB -0.115 41.529 42.059 -0.691 0.000 0.936 151 L HN 0.549 nan 8.230 nan 0.000 0.451 152 E N -0.225 119.874 120.200 -0.168 0.000 2.331 152 E HA 0.509 4.859 4.350 0.000 0.000 0.275 152 E C -1.624 174.798 176.600 -0.296 0.000 0.895 152 E CA -0.611 55.676 56.400 -0.189 0.000 0.753 152 E CB 3.183 32.859 29.700 -0.039 0.000 1.216 152 E HN -0.145 nan 8.360 nan 0.000 0.434 153 L N 1.742 122.638 121.223 -0.544 0.000 2.370 153 L HA 0.589 4.929 4.340 0.000 0.000 0.266 153 L C -1.781 174.546 176.870 -0.905 0.000 1.002 153 L CA -0.386 54.170 54.840 -0.473 0.000 0.818 153 L CB 1.196 43.115 42.059 -0.234 0.000 1.325 153 L HN 0.528 nan 8.230 nan 0.000 0.418 154 F N 5.094 125.027 119.950 -0.029 0.000 2.449 154 F HA 0.440 4.967 4.527 0.000 0.000 0.344 154 F C -1.721 174.062 175.800 -0.028 0.000 1.180 154 F CA -1.051 56.925 58.000 -0.040 0.000 1.209 154 F CB 0.829 39.791 39.000 -0.064 0.000 1.440 154 F HN 0.413 nan 8.300 nan 0.000 0.526 155 P HA 0.008 nan 4.420 nan 0.000 0.257 155 P C -0.376 176.942 177.300 0.029 0.000 1.281 155 P CA 0.462 63.572 63.100 0.017 0.000 0.826 155 P CB 0.452 32.134 31.700 -0.030 0.000 1.237 156 Q N -0.336 119.490 119.800 0.042 0.000 3.064 156 Q HA 0.465 4.805 4.340 0.000 0.000 0.258 156 Q C 0.987 176.996 176.000 0.016 0.000 0.972 156 Q CA -0.419 55.402 55.803 0.030 0.000 0.761 156 Q CB 1.281 30.036 28.738 0.028 0.000 1.281 156 Q HN -0.050 nan 8.270 nan 0.000 0.455 157 A N 2.375 125.205 122.820 0.016 0.000 1.927 157 A HA -0.144 4.176 4.320 0.000 0.000 0.220 157 A C -0.641 176.899 177.584 -0.074 0.000 1.185 157 A CA 1.542 53.582 52.037 0.005 0.000 0.639 157 A CB -1.043 17.982 19.000 0.041 0.000 0.820 157 A HN 0.459 nan 8.150 nan 0.000 0.451 158 P HA -0.116 nan 4.420 nan 0.000 0.221 158 P C 1.073 178.283 177.300 -0.151 0.000 1.145 158 P CA 0.808 63.708 63.100 -0.332 0.000 0.795 158 P CB -0.110 31.164 31.700 -0.709 0.000 0.775 159 L N -2.586 118.591 121.223 -0.076 0.000 2.554 159 L HA 0.027 4.367 4.340 0.000 0.000 0.226 159 L C 0.615 177.450 176.870 -0.057 0.000 1.137 159 L CA -0.138 54.679 54.840 -0.037 0.000 0.863 159 L CB -0.428 41.629 42.059 -0.004 0.000 0.985 159 L HN 0.015 nan 8.230 nan 0.000 0.451 160 L N 0.756 121.921 121.223 -0.097 0.000 2.397 160 L HA 0.180 4.520 4.340 0.000 0.000 0.271 160 L C 0.767 177.556 176.870 -0.136 0.000 1.148 160 L CA 0.506 55.218 54.840 -0.213 0.000 0.825 160 L CB 1.062 42.873 42.059 -0.413 0.000 1.117 160 L HN 0.119 nan 8.230 nan 0.000 0.456 161 T N -0.441 114.020 114.554 -0.154 0.000 2.927 161 T HA 0.494 4.844 4.350 0.000 0.000 0.286 161 T C 1.303 176.035 174.700 0.054 0.000 1.040 161 T CA -0.841 61.244 62.100 -0.024 0.000 1.010 161 T CB 0.739 69.596 68.868 -0.018 0.000 1.177 161 T HN 0.369 nan 8.240 nan 0.000 0.546 162 L N 0.216 121.514 121.223 0.126 0.000 2.131 162 L HA -0.090 4.250 4.340 0.000 0.000 0.210 162 L C 2.612 179.542 176.870 0.099 0.000 1.092 162 L CA 1.481 56.428 54.840 0.178 0.000 0.759 162 L CB -0.602 41.513 42.059 0.094 0.000 0.903 162 L HN 0.756 nan 8.230 nan 0.000 0.435 163 E N -0.654 119.564 120.200 0.030 0.000 2.150 163 E HA -0.151 4.199 4.350 0.000 0.000 0.193 163 E C 2.056 178.631 176.600 -0.041 0.000 0.985 163 E CA 1.647 58.047 56.400 -0.001 0.000 0.814 163 E CB -0.385 29.310 29.700 -0.008 0.000 0.752 163 E HN 0.397 nan 8.360 nan 0.000 0.466 164 T N 0.092 114.581 114.554 -0.109 0.000 2.708 164 T HA -0.166 4.184 4.350 0.000 0.000 0.266 164 T C 1.540 176.076 174.700 -0.274 0.000 1.037 164 T CA 1.269 63.230 62.100 -0.231 0.000 1.146 164 T CB -0.592 68.049 68.868 -0.379 0.000 0.865 164 T HN 0.222 nan 8.240 nan 0.000 0.435 165 Y N 1.266 121.479 120.300 -0.145 0.000 2.207 165 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 165 Y C 2.894 178.727 175.900 -0.113 0.000 1.156 165 Y CA 1.262 59.272 58.100 -0.150 0.000 1.182 165 Y CB -0.165 38.245 38.460 -0.085 0.000 0.979 165 Y HN 0.042 nan 8.280 nan 0.000 0.521 166 R N 0.026 120.568 120.500 0.071 0.000 2.075 166 R HA -0.183 4.157 4.340 0.000 0.000 0.232 166 R C 2.183 178.480 176.300 -0.005 0.000 1.126 166 R CA 1.269 57.388 56.100 0.030 0.000 0.963 166 R CB -0.123 30.191 30.300 0.023 0.000 0.858 166 R HN 0.205 nan 8.270 nan 0.000 0.435 167 Q N 0.757 120.538 119.800 -0.032 0.000 2.135 167 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 167 Q C 2.073 178.050 176.000 -0.039 0.000 0.981 167 Q CA 1.474 57.255 55.803 -0.036 0.000 0.856 167 Q CB -0.182 28.530 28.738 -0.043 0.000 0.902 167 Q HN 0.472 nan 8.270 nan 0.000 0.425 168 I N -0.556 119.954 120.570 -0.100 0.000 2.226 168 I HA -0.214 3.956 4.170 0.000 0.000 0.245 168 I C 2.187 178.306 176.117 0.003 0.000 1.100 168 I CA 1.191 62.430 61.300 -0.101 0.000 1.374 168 I CB -0.519 37.295 38.000 -0.309 0.000 1.057 168 I HN 0.223 nan 8.210 nan 0.000 0.413 169 G N 0.771 109.575 108.800 0.006 0.000 2.418 169 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 169 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 169 G C 1.711 176.624 174.900 0.022 0.000 1.158 169 G CA 0.520 45.635 45.100 0.025 0.000 0.771 169 G HN 0.304 nan 8.290 nan 0.000 0.545 170 K N 0.252 120.656 120.400 0.006 0.000 2.032 170 K HA -0.114 4.206 4.320 0.000 0.000 0.209 170 K C 2.384 178.971 176.600 -0.022 0.000 1.048 170 K CA 1.389 57.671 56.287 -0.008 0.000 0.927 170 K CB -0.195 32.294 32.500 -0.017 0.000 0.712 170 K HN 0.134 nan 8.250 nan 0.000 0.441 171 N N 0.648 119.341 118.700 -0.012 0.000 2.166 171 N HA -0.110 4.630 4.740 0.000 0.000 0.186 171 N C 1.605 177.116 175.510 0.002 0.000 1.019 171 N CA 1.305 54.314 53.050 -0.068 0.000 0.856 171 N CB -0.277 38.227 38.487 0.028 0.000 0.993 171 N HN 0.218 nan 8.380 nan 0.000 0.426 172 A N 0.654 123.563 122.820 0.148 0.000 1.883 172 A HA -0.046 4.274 4.320 0.000 0.000 0.217 172 A C 2.304 179.979 177.584 0.151 0.000 1.186 172 A CA 2.040 54.218 52.037 0.234 0.000 0.624 172 A CB -1.127 17.962 19.000 0.148 0.000 0.822 172 A HN 0.316 nan 8.150 nan 0.000 0.444 173 A N -0.294 122.565 122.820 0.065 0.000 1.908 173 A HA -0.193 4.127 4.320 0.000 0.000 0.218 173 A C 2.243 179.836 177.584 0.015 0.000 1.181 173 A CA 1.593 53.652 52.037 0.037 0.000 0.627 173 A CB -0.485 18.523 19.000 0.014 0.000 0.818 173 A HN 0.564 nan 8.150 nan 0.000 0.445 174 R N -2.060 118.409 120.500 -0.051 0.000 2.115 174 R HA -0.100 4.240 4.340 0.000 0.000 0.230 174 R C 1.907 178.142 176.300 -0.108 0.000 1.111 174 R CA 1.386 57.418 56.100 -0.114 0.000 0.976 174 R CB -0.419 29.762 30.300 -0.199 0.000 0.870 174 R HN 0.657 nan 8.270 nan 0.000 0.445 175 Y N 0.840 121.148 120.300 0.013 0.000 2.145 175 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 175 Y C 2.604 178.509 175.900 0.009 0.000 1.145 175 Y CA 1.029 59.135 58.100 0.011 0.000 1.148 175 Y CB -0.749 37.719 38.460 0.014 0.000 0.981 175 Y HN 0.074 nan 8.280 nan 0.000 0.507 176 A N -0.003 122.919 122.820 0.172 0.000 1.917 176 A HA -0.216 4.104 4.320 0.000 0.000 0.219 176 A C 1.903 179.526 177.584 0.065 0.000 1.182 176 A CA 1.883 53.980 52.037 0.099 0.000 0.633 176 A CB -0.472 18.572 19.000 0.072 0.000 0.819 176 A HN 0.128 nan 8.150 nan 0.000 0.448 177 K N -1.100 119.328 120.400 0.047 0.000 2.546 177 K HA 0.186 4.506 4.320 0.000 0.000 0.198 177 K C 0.594 177.211 176.600 0.028 0.000 1.028 177 K CA 0.107 56.410 56.287 0.026 0.000 1.150 177 K CB -0.516 31.988 32.500 0.008 0.000 0.876 177 K HN 0.512 nan 8.250 nan 0.000 0.508 178 R N 0.620 121.152 120.500 0.054 0.000 3.758 178 R HA -0.207 4.133 4.340 0.000 0.000 0.299 178 R C -0.781 175.538 176.300 0.031 0.000 1.182 178 R CA 0.863 56.996 56.100 0.054 0.000 0.809 178 R CB -1.167 29.155 30.300 0.038 0.000 1.249 178 R HN 0.410 nan 8.270 nan 0.000 0.497 179 E N -0.706 119.496 120.200 0.003 0.000 2.359 179 E HA 0.272 4.622 4.350 0.000 0.000 0.255 179 E C -0.190 176.389 176.600 -0.034 0.000 1.191 179 E CA -0.393 55.990 56.400 -0.027 0.000 0.952 179 E CB 0.710 30.375 29.700 -0.059 0.000 1.152 179 E HN 0.132 nan 8.360 nan 0.000 0.496 180 S N 2.129 117.800 115.700 -0.048 0.000 2.269 180 S HA 0.255 4.725 4.470 0.000 0.000 0.194 180 S C -2.302 172.236 174.600 -0.104 0.000 1.547 180 S CA -1.228 56.951 58.200 -0.035 0.000 1.186 180 S CB 0.194 63.404 63.200 0.018 0.000 1.069 180 S HN 0.327 nan 8.310 nan 0.000 0.473 181 P HA 0.085 nan 4.420 nan 0.000 0.269 181 P C -0.395 176.824 177.300 -0.135 0.000 1.209 181 P CA -0.358 62.595 63.100 -0.245 0.000 0.776 181 P CB 0.475 31.912 31.700 -0.439 0.000 0.876 182 Q N 3.387 123.143 119.800 -0.074 0.000 2.352 182 Q HA 0.325 4.665 4.340 0.000 0.000 0.260 182 Q C -2.114 173.883 176.000 -0.004 0.000 0.976 182 Q CA -1.986 53.802 55.803 -0.024 0.000 0.881 182 Q CB -0.595 28.134 28.738 -0.015 0.000 1.235 182 Q HN 0.367 nan 8.270 nan 0.000 0.419 183 P HA -0.018 nan 4.420 nan 0.000 0.272 183 P C -0.269 177.077 177.300 0.075 0.000 1.223 183 P CA -0.328 62.817 63.100 0.076 0.000 0.784 183 P CB 0.495 32.228 31.700 0.054 0.000 0.923 184 V N 4.397 124.397 119.914 0.143 0.000 2.644 184 V HA -0.049 4.071 4.120 0.000 0.000 0.305 184 V C -1.663 174.503 176.094 0.120 0.000 1.053 184 V CA -0.437 61.960 62.300 0.162 0.000 1.186 184 V CB -1.096 30.924 31.823 0.328 0.000 0.895 184 V HN 0.613 nan 8.190 nan 0.000 0.490 185 P HA 0.094 nan 4.420 nan 0.000 0.267 185 P C 0.033 177.362 177.300 0.049 0.000 1.200 185 P CA -0.027 63.099 63.100 0.043 0.000 0.772 185 P CB 0.149 31.866 31.700 0.029 0.000 0.855 186 T N 3.445 118.007 114.554 0.013 0.000 2.871 186 T HA 0.113 4.463 4.350 0.000 0.000 0.296 186 T C 0.264 174.973 174.700 0.014 0.000 0.998 186 T CA 0.361 62.458 62.100 -0.006 0.000 1.162 186 T CB -0.428 68.426 68.868 -0.024 0.000 0.947 186 T HN 0.166 nan 8.240 nan 0.000 0.536 187 L N 4.398 125.636 121.223 0.025 0.000 2.296 187 L HA 0.583 4.923 4.340 0.000 0.000 0.286 187 L C 0.216 177.094 176.870 0.014 0.000 1.023 187 L CA -0.723 54.133 54.840 0.026 0.000 0.812 187 L CB 1.325 43.409 42.059 0.042 0.000 1.223 187 L HN 0.583 nan 8.230 nan 0.000 0.421 188 N N 1.360 120.067 118.700 0.012 0.000 2.264 188 N HA 0.514 5.254 4.740 0.000 0.000 0.288 188 N C -2.065 173.457 175.510 0.020 0.000 1.094 188 N CA -0.532 52.525 53.050 0.011 0.000 0.817 188 N CB 2.167 40.655 38.487 0.002 0.000 1.604 188 N HN 0.507 nan 8.380 nan 0.000 0.473 189 D N 1.175 121.592 120.400 0.028 0.000 2.861 189 D HA 0.089 4.729 4.640 0.000 0.000 0.216 189 D C 0.215 176.538 176.300 0.038 0.000 1.323 189 D CA -0.305 53.716 54.000 0.035 0.000 0.917 189 D CB 1.516 42.345 40.800 0.048 0.000 1.582 189 D HN 0.707 nan 8.370 nan 0.000 0.576 190 Q N 2.701 122.519 119.800 0.029 0.000 2.368 190 Q HA -0.106 4.234 4.340 0.000 0.000 0.210 190 Q C 0.631 176.649 176.000 0.030 0.000 0.982 190 Q CA 1.011 56.829 55.803 0.025 0.000 0.884 190 Q CB 0.065 28.813 28.738 0.017 0.000 0.933 190 Q HN 0.364 nan 8.270 nan 0.000 0.460 191 M N -0.286 119.337 119.600 0.039 0.000 2.371 191 M HA 0.275 4.755 4.480 0.000 0.000 0.246 191 M C 1.627 177.968 176.300 0.068 0.000 1.103 191 M CA 0.420 55.742 55.300 0.037 0.000 1.010 191 M CB 0.075 32.690 32.600 0.025 0.000 1.457 191 M HN 0.395 nan 8.290 nan 0.000 0.486 192 A N 1.014 123.897 122.820 0.104 0.000 1.877 192 A HA -0.186 4.135 4.320 0.000 0.000 0.216 192 A C 2.332 180.028 177.584 0.187 0.000 1.186 192 A CA 1.872 54.024 52.037 0.191 0.000 0.620 192 A CB -0.559 18.525 19.000 0.140 0.000 0.822 192 A HN 0.497 nan 8.150 nan 0.000 0.443 193 R N -0.118 120.446 120.500 0.106 0.000 2.070 193 R HA -0.094 4.246 4.340 0.000 0.000 0.233 193 R C -0.815 175.516 176.300 0.053 0.000 1.137 193 R CA 1.743 57.893 56.100 0.084 0.000 0.945 193 R CB -1.373 28.959 30.300 0.053 0.000 0.845 193 R HN 0.323 nan 8.270 nan 0.000 0.430 194 P HA -0.208 nan 4.420 nan 0.000 0.218 194 P C 0.613 177.876 177.300 -0.062 0.000 1.154 194 P CA 1.816 64.909 63.100 -0.011 0.000 0.872 194 P CB -0.023 31.669 31.700 -0.012 0.000 0.790 195 K N -2.593 117.742 120.400 -0.110 0.000 2.116 195 K HA -0.043 4.277 4.320 0.000 0.000 0.203 195 K C 1.365 177.683 176.600 -0.470 0.000 1.052 195 K CA 1.189 57.260 56.287 -0.360 0.000 0.952 195 K CB -0.033 32.149 32.500 -0.530 0.000 0.729 195 K HN 0.200 nan 8.250 nan 0.000 0.446 196 Y N -1.074 119.241 120.300 0.026 0.000 2.471 196 Y HA 0.126 4.676 4.550 0.000 0.000 0.249 196 Y C 1.909 177.830 175.900 0.035 0.000 1.116 196 Y CA -0.392 57.727 58.100 0.032 0.000 1.240 196 Y CB 0.595 39.077 38.460 0.036 0.000 1.251 196 Y HN 0.046 nan 8.280 nan 0.000 0.527 197 Q N 1.159 121.048 119.800 0.148 0.000 2.124 197 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 197 Q C 2.260 178.315 176.000 0.093 0.000 0.977 197 Q CA 1.598 57.467 55.803 0.109 0.000 0.850 197 Q CB -0.019 28.762 28.738 0.073 0.000 0.901 197 Q HN 0.472 nan 8.270 nan 0.000 0.429 198 A N 1.184 124.048 122.820 0.072 0.000 1.902 198 A HA -0.213 4.107 4.320 0.000 0.000 0.217 198 A C 2.038 179.672 177.584 0.083 0.000 1.181 198 A CA 1.663 53.738 52.037 0.063 0.000 0.623 198 A CB -0.542 18.482 19.000 0.039 0.000 0.818 198 A HN 0.383 nan 8.150 nan 0.000 0.443 199 K N -0.300 120.162 120.400 0.105 0.000 2.057 199 K HA -0.144 4.176 4.320 0.000 0.000 0.207 199 K C 2.397 179.078 176.600 0.136 0.000 1.049 199 K CA 1.527 57.889 56.287 0.126 0.000 0.931 199 K CB -0.229 32.377 32.500 0.177 0.000 0.714 199 K HN 0.452 nan 8.250 nan 0.000 0.440 200 S N 0.169 115.958 115.700 0.148 0.000 2.359 200 S HA -0.189 4.281 4.470 0.000 0.000 0.224 200 S C 2.019 176.701 174.600 0.137 0.000 1.035 200 S CA 1.474 59.753 58.200 0.133 0.000 1.018 200 S CB -0.384 62.885 63.200 0.114 0.000 0.876 200 S HN 0.452 nan 8.310 nan 0.000 0.448 201 A N 1.255 124.146 122.820 0.118 0.000 1.908 201 A HA -0.025 4.295 4.320 0.000 0.000 0.218 201 A C 2.181 179.848 177.584 0.138 0.000 1.181 201 A CA 1.677 53.792 52.037 0.129 0.000 0.627 201 A CB -0.804 18.253 19.000 0.093 0.000 0.818 201 A HN 0.659 nan 8.150 nan 0.000 0.445 202 I N -0.473 120.163 120.570 0.111 0.000 2.202 202 I HA -0.231 3.939 4.170 0.000 0.000 0.242 202 I C 2.318 178.497 176.117 0.104 0.000 1.091 202 I CA 1.038 62.393 61.300 0.093 0.000 1.368 202 I CB -0.329 37.717 38.000 0.076 0.000 1.058 202 I HN 0.283 nan 8.210 nan 0.000 0.410 203 L N -0.228 121.069 121.223 0.124 0.000 2.083 203 L HA -0.264 4.076 4.340 0.000 0.000 0.209 203 L C 2.714 179.681 176.870 0.162 0.000 1.083 203 L CA 1.378 56.297 54.840 0.132 0.000 0.752 203 L CB -0.934 41.208 42.059 0.137 0.000 0.899 203 L HN 0.416 nan 8.230 nan 0.000 0.433 204 H N 0.419 119.542 119.070 0.088 0.000 2.395 204 H HA -0.104 4.452 4.556 0.000 0.000 0.299 204 H C 2.385 177.761 175.328 0.081 0.000 1.070 204 H CA 1.411 57.512 56.048 0.088 0.000 1.356 204 H CB 0.292 30.102 29.762 0.080 0.000 1.401 204 H HN 0.279 nan 8.280 nan 0.000 0.524 205 I N 0.986 121.579 120.570 0.039 0.000 2.208 205 I HA -0.293 3.877 4.170 0.000 0.000 0.245 205 I C 2.476 178.566 176.117 -0.045 0.000 1.097 205 I CA 1.399 62.682 61.300 -0.028 0.000 1.363 205 I CB -0.077 37.941 38.000 0.029 0.000 1.051 205 I HN 0.223 nan 8.210 nan 0.000 0.413 206 K N 0.234 120.645 120.400 0.019 0.000 2.057 206 K HA -0.231 4.089 4.320 0.000 0.000 0.206 206 K C 2.041 178.720 176.600 0.132 0.000 1.050 206 K CA 1.519 57.843 56.287 0.062 0.000 0.935 206 K CB -0.209 32.351 32.500 0.100 0.000 0.715 206 K HN 0.307 nan 8.250 nan 0.000 0.439 207 E N 0.728 120.996 120.200 0.114 0.000 2.106 207 E HA -0.135 4.215 4.350 0.000 0.000 0.192 207 E C 1.478 178.151 176.600 0.123 0.000 0.984 207 E CA 1.323 57.835 56.400 0.186 0.000 0.806 207 E CB 0.106 29.873 29.700 0.112 0.000 0.750 207 E HN 0.097 nan 8.360 nan 0.000 0.458 208 T N 0.936 115.424 114.554 -0.111 0.000 2.977 208 T HA -0.071 4.279 4.350 0.000 0.000 0.271 208 T C 1.343 175.988 174.700 -0.091 0.000 1.105 208 T CA 0.731 62.738 62.100 -0.155 0.000 1.116 208 T CB -0.018 68.668 68.868 -0.303 0.000 0.878 208 T HN 0.062 nan 8.240 nan 0.000 0.509 209 K N 0.771 121.084 120.400 -0.145 0.000 2.362 209 K HA 0.004 4.324 4.320 0.000 0.000 0.200 209 K C 0.771 177.121 176.600 -0.417 0.000 1.046 209 K CA 0.898 56.996 56.287 -0.315 0.000 0.952 209 K CB -0.315 31.898 32.500 -0.479 0.000 0.753 209 K HN 0.548 nan 8.250 nan 0.000 0.466 210 Y N -0.108 120.202 120.300 0.018 0.000 2.485 210 Y HA 0.116 4.667 4.550 0.000 0.000 0.260 210 Y C 0.602 176.567 175.900 0.109 0.000 1.173 210 Y CA -0.609 57.529 58.100 0.065 0.000 1.252 210 Y CB 0.300 38.800 38.460 0.067 0.000 1.123 210 Y HN -0.348 nan 8.280 nan 0.000 0.524 211 V N 1.374 121.376 119.914 0.148 0.000 2.740 211 V HA 0.081 4.201 4.120 0.000 0.000 0.303 211 V C 0.106 176.282 176.094 0.136 0.000 1.054 211 V CA -0.215 62.169 62.300 0.140 0.000 1.106 211 V CB 1.154 33.013 31.823 0.060 0.000 0.957 211 V HN -0.082 nan 8.190 nan 0.000 0.486 212 V N 3.950 123.971 119.914 0.177 0.000 2.462 212 V HA 0.210 4.330 4.120 0.000 0.000 0.288 212 V C 0.156 176.293 176.094 0.072 0.000 1.020 212 V CA -0.623 61.736 62.300 0.098 0.000 0.857 212 V CB 1.724 33.580 31.823 0.056 0.000 1.013 212 V HN 0.959 nan 8.190 nan 0.000 0.431 213 T N 3.652 118.224 114.554 0.031 0.000 2.905 213 T HA 0.335 4.685 4.350 0.000 0.000 0.299 213 T C 1.372 176.077 174.700 0.008 0.000 1.024 213 T CA 1.509 63.617 62.100 0.014 0.000 1.151 213 T CB 0.542 69.407 68.868 -0.005 0.000 0.987 213 T HN 1.511 nan 8.240 nan 0.000 0.535 214 G N 2.878 111.686 108.800 0.014 0.000 2.189 214 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 214 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 214 G C 0.160 175.061 174.900 0.001 0.000 0.975 214 G CA 0.662 45.765 45.100 0.006 0.000 0.644 214 G HN 0.833 nan 8.290 nan 0.000 0.537 215 K N 1.184 121.586 120.400 0.003 0.000 2.316 215 K HA 0.325 4.645 4.320 0.000 0.000 0.289 215 K C 0.390 177.015 176.600 0.042 0.000 1.070 215 K CA -0.702 55.552 56.287 -0.055 0.000 0.928 215 K CB 0.144 32.519 32.500 -0.208 0.000 1.039 215 K HN 0.178 nan 8.250 nan 0.000 0.480 216 N N 4.605 123.320 118.700 0.025 0.000 2.453 216 N HA 0.138 4.878 4.740 0.000 0.000 0.253 216 N C -2.481 173.136 175.510 0.180 0.000 1.252 216 N CA -1.395 51.705 53.050 0.084 0.000 0.917 216 N CB 0.360 38.871 38.487 0.039 0.000 1.117 216 N HN 0.464 nan 8.380 nan 0.000 0.442 217 P HA 0.033 nan 4.420 nan 0.000 0.267 217 P C -0.378 177.043 177.300 0.202 0.000 1.200 217 P CA 0.123 63.363 63.100 0.232 0.000 0.772 217 P CB 0.544 32.300 31.700 0.094 0.000 0.855 218 Q N 1.712 121.679 119.800 0.277 0.000 2.290 218 Q HA 0.196 4.536 4.340 0.000 0.000 0.259 218 Q C -0.106 175.942 176.000 0.081 0.000 0.941 218 Q CA -0.417 55.495 55.803 0.182 0.000 0.912 218 Q CB 1.425 30.322 28.738 0.266 0.000 1.244 218 Q HN 0.469 nan 8.270 nan 0.000 0.441 219 E N 2.555 122.783 120.200 0.046 0.000 2.392 219 E HA 0.171 4.521 4.350 0.000 0.000 0.264 219 E C -0.868 175.738 176.600 0.009 0.000 1.024 219 E CA 0.001 56.412 56.400 0.017 0.000 0.903 219 E CB 0.591 30.298 29.700 0.013 0.000 0.963 219 E HN 0.405 nan 8.360 nan 0.000 0.432 220 L N 4.329 125.546 121.223 -0.010 0.000 2.341 220 L HA 0.459 4.799 4.340 0.000 0.000 0.278 220 L C 0.149 177.011 176.870 -0.014 0.000 1.005 220 L CA -0.819 54.008 54.840 -0.022 0.000 0.818 220 L CB 1.759 43.786 42.059 -0.053 0.000 1.259 220 L HN 0.513 nan 8.230 nan 0.000 0.418 221 R N 2.099 122.592 120.500 -0.011 0.000 2.308 221 R HA 0.490 4.830 4.340 0.000 0.000 0.305 221 R C -1.200 175.104 176.300 0.007 0.000 1.053 221 R CA -0.493 55.608 56.100 0.002 0.000 0.957 221 R CB 1.348 31.653 30.300 0.008 0.000 1.022 221 R HN 0.399 nan 8.270 nan 0.000 0.461 222 V N 4.910 124.848 119.914 0.039 0.000 2.350 222 V HA 0.296 4.416 4.120 0.000 0.000 0.276 222 V C 0.825 176.985 176.094 0.111 0.000 1.028 222 V CA -0.604 61.755 62.300 0.098 0.000 0.860 222 V CB 0.882 32.783 31.823 0.130 0.000 0.990 222 V HN 1.048 nan 8.190 nan 0.000 0.453 223 A N 0.000 122.908 122.820 0.146 0.000 2.254 223 A HA 0.000 4.320 4.320 0.000 0.000 0.244 223 A CA 0.000 52.110 52.037 0.122 0.000 0.836 223 A CB 0.000 19.098 19.000 0.163 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486