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 1dio_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 NPQELRVAL 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 0.000 175.075 174.900 0.292 0.000 0.946 46 G CA 0.000 45.242 45.100 0.237 0.000 0.502 47 F N 0.864 120.819 119.950 0.008 0.000 2.810 47 F HA 0.657 5.184 4.527 0.000 0.000 0.353 47 F C -1.057 174.762 175.800 0.031 0.000 1.227 47 F CA -1.573 56.438 58.000 0.018 0.000 1.210 47 F CB 0.268 39.277 39.000 0.015 0.000 1.039 47 F HN 0.238 nan 8.300 nan 0.000 0.509 48 L N 1.715 122.663 121.223 -0.459 0.000 2.471 48 L HA 0.417 4.757 4.340 0.000 0.000 0.263 48 L C -0.440 176.324 176.870 -0.176 0.000 0.985 48 L CA -0.272 54.322 54.840 -0.409 0.000 0.868 48 L CB 1.945 43.654 42.059 -0.583 0.000 1.203 48 L HN 0.104 nan 8.230 nan 0.000 0.429 49 T N 1.518 116.017 114.554 -0.092 0.000 2.837 49 T HA 0.249 4.599 4.350 0.000 0.000 0.285 49 T C -0.111 174.573 174.700 -0.027 0.000 0.984 49 T CA -0.358 61.717 62.100 -0.042 0.000 1.049 49 T CB 1.396 70.254 68.868 -0.017 0.000 0.947 49 T HN 0.404 nan 8.240 nan 0.000 0.472 50 E N 1.692 121.889 120.200 -0.005 0.000 2.223 50 E HA 0.260 4.610 4.350 0.000 0.000 0.282 50 E C 0.496 177.104 176.600 0.012 0.000 1.046 50 E CA -0.297 56.112 56.400 0.016 0.000 0.857 50 E CB 0.654 30.383 29.700 0.049 0.000 1.055 50 E HN 0.466 nan 8.360 nan 0.000 0.409 51 V N 1.131 121.052 119.914 0.012 0.000 2.887 51 V HA 0.569 4.689 4.120 0.000 0.000 0.370 51 V C 0.417 176.517 176.094 0.010 0.000 1.322 51 V CA 0.082 62.386 62.300 0.008 0.000 1.267 51 V CB -0.391 31.434 31.823 0.004 0.000 1.344 51 V HN 0.759 nan 8.190 nan 0.000 0.573 52 G N 0.582 109.391 108.800 0.015 0.000 2.730 52 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 52 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 52 G C -0.411 174.502 174.900 0.022 0.000 1.343 52 G CA -0.095 45.013 45.100 0.013 0.000 0.826 52 G HN 0.949 nan 8.290 nan 0.000 0.582 53 E N 0.167 120.377 120.200 0.018 0.000 2.502 53 E HA 0.428 4.778 4.350 0.000 0.000 0.261 53 E C 1.068 177.684 176.600 0.026 0.000 0.974 53 E CA 0.294 56.711 56.400 0.028 0.000 0.936 53 E CB 0.364 30.073 29.700 0.015 0.000 0.926 53 E HN 1.350 nan 8.360 nan 0.000 0.459 54 A N 5.320 128.161 122.820 0.034 0.000 2.371 54 A HA 0.340 4.660 4.320 0.000 0.000 0.257 54 A C -0.270 177.323 177.584 0.016 0.000 1.089 54 A CA -0.307 51.742 52.037 0.021 0.000 0.794 54 A CB 0.510 19.522 19.000 0.020 0.000 1.029 54 A HN 0.661 nan 8.150 nan 0.000 0.488 55 R N 1.014 121.520 120.500 0.009 0.000 2.854 55 R HA 0.422 4.762 4.340 0.000 0.000 0.271 55 R C -0.672 175.630 176.300 0.003 0.000 0.996 55 R CA -1.025 55.078 56.100 0.006 0.000 0.961 55 R CB 0.798 31.101 30.300 0.005 0.000 1.182 55 R HN 0.817 nan 8.270 nan 0.000 0.479 56 Q N 0.783 120.584 119.800 0.002 0.000 2.315 56 Q HA 0.138 4.478 4.340 0.000 0.000 0.289 56 Q C -0.243 175.757 176.000 -0.000 0.000 1.044 56 Q CA 0.598 56.401 55.803 -0.001 0.000 0.920 56 Q CB 0.677 29.415 28.738 -0.001 0.000 1.214 56 Q HN 0.784 nan 8.270 nan 0.000 0.392 57 G N 2.183 110.982 108.800 -0.001 0.000 2.390 57 G HA2 0.320 4.280 3.960 0.000 0.000 0.270 57 G HA3 0.320 4.280 3.960 0.000 0.000 0.270 57 G C 0.532 175.433 174.900 0.001 0.000 1.211 57 G CA 0.029 45.129 45.100 0.000 0.000 0.842 57 G HN 0.860 nan 8.290 nan 0.000 0.519 58 T N -0.957 113.598 114.554 0.002 0.000 3.037 58 T HA 0.186 4.536 4.350 0.000 0.000 0.252 58 T C 0.721 175.423 174.700 0.003 0.000 1.073 58 T CA 0.292 62.393 62.100 0.002 0.000 1.091 58 T CB 0.299 69.168 68.868 0.002 0.000 0.935 58 T HN 0.361 nan 8.240 nan 0.000 0.488 59 Q N 1.656 121.459 119.800 0.004 0.000 2.306 59 Q HA 0.358 4.698 4.340 0.000 0.000 0.265 59 Q C -0.309 175.695 176.000 0.006 0.000 1.022 59 Q CA -0.382 55.424 55.803 0.005 0.000 0.853 59 Q CB 1.979 30.720 28.738 0.005 0.000 1.327 59 Q HN 0.650 nan 8.270 nan 0.000 0.449 60 Q N -0.144 119.661 119.800 0.008 0.000 2.297 60 Q HA 0.103 4.443 4.340 0.000 0.000 0.265 60 Q C -0.603 175.405 176.000 0.013 0.000 0.904 60 Q CA 0.003 55.812 55.803 0.011 0.000 0.969 60 Q CB -0.225 28.520 28.738 0.012 0.000 1.115 60 Q HN 0.380 nan 8.270 nan 0.000 0.433 61 D N -0.012 120.395 120.400 0.011 0.000 2.427 61 D HA -0.001 4.639 4.640 0.000 0.000 0.224 61 D C -0.192 176.116 176.300 0.013 0.000 1.157 61 D CA -0.307 53.700 54.000 0.012 0.000 0.828 61 D CB 0.096 40.902 40.800 0.009 0.000 0.974 61 D HN 0.584 nan 8.370 nan 0.000 0.498 62 E N -0.814 119.395 120.200 0.014 0.000 2.277 62 E HA 0.597 4.947 4.350 0.000 0.000 0.266 62 E C -1.276 175.335 176.600 0.019 0.000 0.901 62 E CA -1.244 55.164 56.400 0.013 0.000 0.782 62 E CB 2.193 31.898 29.700 0.008 0.000 1.228 62 E HN -0.136 nan 8.360 nan 0.000 0.424 63 V N 3.364 123.289 119.914 0.018 0.000 2.487 63 V HA 0.331 4.451 4.120 0.000 0.000 0.298 63 V C -0.252 175.847 176.094 0.009 0.000 1.028 63 V CA -0.767 61.547 62.300 0.023 0.000 0.860 63 V CB 1.537 33.382 31.823 0.037 0.000 0.991 63 V HN 0.720 nan 8.190 nan 0.000 0.427 64 I N 5.562 126.134 120.570 0.004 0.000 2.342 64 I HA 0.399 4.569 4.170 0.000 0.000 0.291 64 I C -0.267 175.837 176.117 -0.021 0.000 1.010 64 I CA -0.246 61.047 61.300 -0.013 0.000 1.308 64 I CB 1.467 39.456 38.000 -0.018 0.000 1.400 64 I HN 0.447 nan 8.210 nan 0.000 0.488 65 I N 6.091 126.635 120.570 -0.044 0.000 2.304 65 I HA 0.355 4.525 4.170 0.000 0.000 0.291 65 I C 0.353 176.397 176.117 -0.121 0.000 1.018 65 I CA -0.275 60.980 61.300 -0.076 0.000 1.260 65 I CB 1.324 39.265 38.000 -0.098 0.000 1.390 65 I HN 0.574 nan 8.210 nan 0.000 0.475 66 A N 7.177 129.924 122.820 -0.122 0.000 2.303 66 A HA 0.729 5.049 4.320 0.000 0.000 0.320 66 A C -0.322 177.122 177.584 -0.233 0.000 1.192 66 A CA -0.539 51.407 52.037 -0.153 0.000 0.821 66 A CB 1.240 20.185 19.000 -0.092 0.000 1.188 66 A HN 0.584 nan 8.150 nan 0.000 0.492 67 V N 0.916 120.630 119.914 -0.333 0.000 2.850 67 V HA 0.959 5.079 4.120 0.000 0.000 0.315 67 V C 0.640 176.580 176.094 -0.257 0.000 1.064 67 V CA -0.069 61.966 62.300 -0.441 0.000 0.979 67 V CB 1.159 32.463 31.823 -0.866 0.000 1.039 67 V HN 1.175 nan 8.190 nan 0.000 0.452 68 G N 1.199 109.912 108.800 -0.144 0.000 2.621 68 G HA2 0.507 4.467 3.960 0.000 0.000 0.271 68 G HA3 0.507 4.467 3.960 0.000 0.000 0.271 68 G C -1.716 173.108 174.900 -0.126 0.000 1.236 68 G CA -0.882 44.168 45.100 -0.083 0.000 0.958 68 G HN 0.692 nan 8.290 nan 0.000 0.512 69 P HA 0.069 nan 4.420 nan 0.000 0.233 69 P C 0.951 178.193 177.300 -0.098 0.000 1.167 69 P CA 1.327 64.329 63.100 -0.163 0.000 0.770 69 P CB 0.477 32.179 31.700 0.004 0.000 0.837 70 A N -1.812 120.966 122.820 -0.071 0.000 2.469 70 A HA 0.209 4.529 4.320 0.000 0.000 0.245 70 A C 0.455 178.005 177.584 -0.058 0.000 1.221 70 A CA -0.461 51.462 52.037 -0.190 0.000 0.946 70 A CB -0.911 17.953 19.000 -0.226 0.000 1.049 70 A HN 0.078 nan 8.150 nan 0.000 0.529 71 F N 1.840 121.687 119.950 -0.171 0.000 2.604 71 F HA 0.325 4.852 4.527 0.000 0.000 0.393 71 F C 1.439 177.154 175.800 -0.143 0.000 1.043 71 F CA 1.404 59.248 58.000 -0.261 0.000 1.227 71 F CB 0.233 39.029 39.000 -0.341 0.000 1.016 71 F HN 0.454 nan 8.300 nan 0.000 0.556 72 G N 4.516 113.111 108.800 -0.342 0.000 2.187 72 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 72 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 72 G C 0.156 175.069 174.900 0.022 0.000 1.000 72 G CA 0.576 45.681 45.100 0.007 0.000 0.718 72 G HN 0.676 nan 8.290 nan 0.000 0.519 73 L N -1.023 120.184 121.223 -0.027 0.000 3.776 73 L HA 0.816 5.156 4.340 0.000 0.000 0.190 73 L C 2.673 179.489 176.870 -0.090 0.000 1.238 73 L CA 1.611 56.404 54.840 -0.078 0.000 1.153 73 L CB -1.089 40.877 42.059 -0.156 0.000 1.662 73 L HN 0.303 nan 8.230 nan 0.000 0.759 74 A N -0.767 121.943 122.820 -0.184 0.000 1.929 74 A HA -0.025 4.295 4.320 0.000 0.000 0.216 74 A C 0.940 178.495 177.584 -0.047 0.000 1.176 74 A CA 0.828 52.783 52.037 -0.136 0.000 0.628 74 A CB -0.424 18.413 19.000 -0.272 0.000 0.816 74 A HN 0.571 nan 8.150 nan 0.000 0.444 75 Q N -1.920 117.867 119.800 -0.021 0.000 2.226 75 Q HA 0.503 4.843 4.340 0.000 0.000 0.256 75 Q C -0.042 175.928 176.000 -0.050 0.000 0.962 75 Q CA -0.106 55.706 55.803 0.015 0.000 0.887 75 Q CB 1.670 30.477 28.738 0.116 0.000 1.282 75 Q HN 0.188 nan 8.270 nan 0.000 0.449 76 T N -0.357 113.998 114.554 -0.333 0.000 2.954 76 T HA 0.192 4.542 4.350 0.000 0.000 0.252 76 T C -0.290 173.819 174.700 -0.984 0.000 0.983 76 T CA 0.137 61.957 62.100 -0.467 0.000 0.941 76 T CB 0.906 69.639 68.868 -0.226 0.000 1.141 76 T HN 0.519 nan 8.240 nan 0.000 0.500 77 V N 1.170 120.484 119.914 -1.000 0.000 3.114 77 V HA 0.749 4.869 4.120 0.000 0.000 0.308 77 V C -0.686 175.181 176.094 -0.379 0.000 1.168 77 V CA -1.506 60.401 62.300 -0.655 0.000 1.015 77 V CB 1.877 33.524 31.823 -0.292 0.000 1.050 77 V HN 0.283 nan 8.190 nan 0.000 0.433 78 N N 1.823 120.461 118.700 -0.103 0.000 2.381 78 N HA 0.239 4.979 4.740 0.000 0.000 0.289 78 N C 0.907 176.434 175.510 0.028 0.000 1.288 78 N CA 0.035 53.135 53.050 0.083 0.000 0.960 78 N CB 0.505 39.089 38.487 0.161 0.000 1.116 78 N HN 0.893 nan 8.380 nan 0.000 0.557 79 I N -0.641 119.949 120.570 0.033 0.000 3.001 79 I HA -0.087 4.083 4.170 0.000 0.000 0.268 79 I C 0.590 176.673 176.117 -0.058 0.000 1.267 79 I CA 0.592 61.891 61.300 -0.002 0.000 1.472 79 I CB 0.060 38.045 38.000 -0.026 0.000 1.089 79 I HN 0.433 nan 8.210 nan 0.000 0.468 80 V N -2.049 117.821 119.914 -0.074 0.000 2.940 80 V HA 0.587 4.707 4.120 0.000 0.000 0.366 80 V C 1.039 177.125 176.094 -0.014 0.000 1.353 80 V CA 0.132 62.403 62.300 -0.048 0.000 1.232 80 V CB -0.524 31.244 31.823 -0.091 0.000 1.278 80 V HN 0.396 nan 8.190 nan 0.000 0.546 81 G N 1.183 109.968 108.800 -0.025 0.000 2.162 81 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 81 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 81 G C 0.082 174.947 174.900 -0.058 0.000 0.976 81 G CA 0.365 45.437 45.100 -0.046 0.000 0.655 81 G HN 0.666 nan 8.290 nan 0.000 0.533 82 I N 2.592 123.140 120.570 -0.036 0.000 2.517 82 I HA 0.169 4.339 4.170 0.000 0.000 0.285 82 I C -1.581 174.478 176.117 -0.097 0.000 1.106 82 I CA -1.692 59.587 61.300 -0.036 0.000 1.402 82 I CB 0.538 38.557 38.000 0.032 0.000 1.399 82 I HN -0.065 nan 8.210 nan 0.000 0.535 83 P HA 0.061 nan 4.420 nan 0.000 0.271 83 P C 0.258 177.453 177.300 -0.176 0.000 1.216 83 P CA 0.160 63.133 63.100 -0.212 0.000 0.776 83 P CB 0.437 32.022 31.700 -0.191 0.000 0.881 84 H N 1.742 120.667 119.070 -0.243 0.000 2.319 84 H HA -0.181 4.375 4.556 0.000 0.000 0.297 84 H C 1.984 177.250 175.328 -0.104 0.000 1.097 84 H CA 1.334 57.206 56.048 -0.293 0.000 1.285 84 H CB 0.004 29.298 29.762 -0.779 0.000 1.368 84 H HN 0.449 nan 8.280 nan 0.000 0.495 85 K N 0.492 120.777 120.400 -0.192 0.000 2.077 85 K HA -0.209 4.111 4.320 0.000 0.000 0.213 85 K C 2.428 178.939 176.600 -0.150 0.000 1.051 85 K CA 2.077 58.098 56.287 -0.443 0.000 0.929 85 K CB -0.237 31.824 32.500 -0.731 0.000 0.715 85 K HN 0.403 nan 8.250 nan 0.000 0.451 86 S N 0.288 115.909 115.700 -0.131 0.000 2.470 86 S HA 0.009 4.479 4.470 0.000 0.000 0.225 86 S C 2.060 176.616 174.600 -0.074 0.000 1.006 86 S CA 0.333 58.481 58.200 -0.086 0.000 0.934 86 S CB -0.316 62.836 63.200 -0.081 0.000 0.778 86 S HN 0.192 nan 8.310 nan 0.000 0.517 87 I N 0.854 121.360 120.570 -0.107 0.000 2.163 87 I HA -0.158 4.012 4.170 0.000 0.000 0.243 87 I C 2.428 178.462 176.117 -0.138 0.000 1.085 87 I CA 1.112 62.240 61.300 -0.286 0.000 1.347 87 I CB -0.302 37.450 38.000 -0.414 0.000 1.044 87 I HN 0.273 nan 8.210 nan 0.000 0.408 88 L N 0.760 122.009 121.223 0.043 0.000 2.072 88 L HA -0.154 4.186 4.340 0.000 0.000 0.205 88 L C 2.633 179.537 176.870 0.056 0.000 1.079 88 L CA 1.617 56.511 54.840 0.091 0.000 0.752 88 L CB -0.856 41.366 42.059 0.271 0.000 0.906 88 L HN 0.145 nan 8.230 nan 0.000 0.436 89 R N -0.111 120.419 120.500 0.049 0.000 2.096 89 R HA -0.182 4.158 4.340 0.000 0.000 0.240 89 R C 1.849 178.159 176.300 0.015 0.000 1.139 89 R CA 1.846 57.962 56.100 0.026 0.000 0.952 89 R CB -0.315 29.984 30.300 -0.001 0.000 0.854 89 R HN 0.423 nan 8.270 nan 0.000 0.436 90 E N 0.270 120.473 120.200 0.006 0.000 2.152 90 E HA -0.078 4.272 4.350 0.000 0.000 0.192 90 E C 2.191 178.812 176.600 0.035 0.000 0.983 90 E CA 0.849 57.263 56.400 0.023 0.000 0.818 90 E CB -0.199 29.527 29.700 0.043 0.000 0.758 90 E HN 0.201 nan 8.360 nan 0.000 0.467 91 V N 1.787 121.718 119.914 0.028 0.000 2.261 91 V HA -0.239 3.881 4.120 0.000 0.000 0.246 91 V C 2.462 178.572 176.094 0.027 0.000 1.047 91 V CA 1.418 63.742 62.300 0.039 0.000 1.015 91 V CB -0.465 31.375 31.823 0.028 0.000 0.642 91 V HN 0.162 nan 8.190 nan 0.000 0.446 92 I N 0.412 120.995 120.570 0.021 0.000 2.118 92 I HA -0.331 3.839 4.170 0.000 0.000 0.241 92 I C 2.693 178.822 176.117 0.020 0.000 1.070 92 I CA 1.740 63.052 61.300 0.020 0.000 1.327 92 I CB -0.649 37.366 38.000 0.025 0.000 1.034 92 I HN 0.313 nan 8.210 nan 0.000 0.405 93 A N 0.780 123.612 122.820 0.019 0.000 1.903 93 A HA -0.241 4.079 4.320 0.000 0.000 0.219 93 A C 2.419 180.011 177.584 0.014 0.000 1.191 93 A CA 2.304 54.350 52.037 0.016 0.000 0.638 93 A CB -1.606 17.403 19.000 0.014 0.000 0.823 93 A HN 0.513 nan 8.150 nan 0.000 0.451 94 G N -0.587 108.224 108.800 0.017 0.000 2.422 94 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 94 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 94 G C 1.490 176.398 174.900 0.013 0.000 1.140 94 G CA 1.017 46.126 45.100 0.014 0.000 0.775 94 G HN 0.513 nan 8.290 nan 0.000 0.545 95 I N 0.057 120.638 120.570 0.018 0.000 2.162 95 I HA -0.061 4.109 4.170 0.000 0.000 0.238 95 I C 2.605 178.730 176.117 0.013 0.000 1.076 95 I CA 1.118 62.429 61.300 0.019 0.000 1.353 95 I CB -0.294 37.719 38.000 0.022 0.000 1.063 95 I HN 0.078 nan 8.210 nan 0.000 0.408 96 E N 1.260 121.468 120.200 0.012 0.000 2.136 96 E HA -0.287 4.063 4.350 0.000 0.000 0.202 96 E C 1.991 178.595 176.600 0.007 0.000 1.019 96 E CA 1.700 58.106 56.400 0.010 0.000 0.819 96 E CB -0.114 29.593 29.700 0.011 0.000 0.739 96 E HN 0.409 nan 8.360 nan 0.000 0.458 97 E N -0.497 119.707 120.200 0.006 0.000 2.204 97 E HA -0.195 4.155 4.350 0.000 0.000 0.195 97 E C 1.306 177.905 176.600 -0.001 0.000 0.990 97 E CA 1.027 57.428 56.400 0.002 0.000 0.821 97 E CB -0.011 29.690 29.700 0.001 0.000 0.750 97 E HN 0.156 nan 8.360 nan 0.000 0.477 98 E N -0.985 119.214 120.200 -0.001 0.000 2.444 98 E HA 0.085 4.435 4.350 0.000 0.000 0.191 98 E C 0.533 177.132 176.600 -0.001 0.000 1.041 98 E CA 0.425 56.822 56.400 -0.004 0.000 0.883 98 E CB 0.578 30.273 29.700 -0.009 0.000 1.024 98 E HN 0.308 nan 8.360 nan 0.000 0.470 99 G N 0.333 109.134 108.800 0.002 0.000 2.141 99 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 99 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 99 G C 0.075 174.979 174.900 0.006 0.000 0.982 99 G CA 0.181 45.283 45.100 0.003 0.000 0.662 99 G HN 0.190 nan 8.290 nan 0.000 0.527 100 I N -0.086 120.489 120.570 0.008 0.000 2.577 100 I HA 0.534 4.704 4.170 0.000 0.000 0.305 100 I C 0.576 176.700 176.117 0.012 0.000 0.986 100 I CA -1.593 59.714 61.300 0.012 0.000 1.189 100 I CB 1.602 39.612 38.000 0.017 0.000 1.355 100 I HN -0.044 nan 8.210 nan 0.000 0.476 101 K N 2.816 123.222 120.400 0.012 0.000 2.218 101 K HA 0.600 4.920 4.320 0.000 0.000 0.276 101 K C -0.432 176.175 176.600 0.011 0.000 1.022 101 K CA -0.194 56.099 56.287 0.010 0.000 0.946 101 K CB 1.149 33.654 32.500 0.009 0.000 1.000 101 K HN 0.747 nan 8.250 nan 0.000 0.468 102 A N 3.576 126.402 122.820 0.009 0.000 2.271 102 A HA 0.507 4.827 4.320 0.000 0.000 0.317 102 A C -0.779 176.805 177.584 -0.000 0.000 1.245 102 A CA -0.578 51.462 52.037 0.006 0.000 0.857 102 A CB 0.476 19.481 19.000 0.007 0.000 1.175 102 A HN 0.704 nan 8.150 nan 0.000 0.512 103 R N 2.701 123.197 120.500 -0.006 0.000 2.480 103 R HA 0.596 4.936 4.340 0.000 0.000 0.306 103 R C -1.726 174.558 176.300 -0.028 0.000 0.958 103 R CA -0.355 55.737 56.100 -0.012 0.000 0.861 103 R CB 1.584 31.880 30.300 -0.008 0.000 1.171 103 R HN 0.474 nan 8.270 nan 0.000 0.445 104 V N 6.896 126.788 119.914 -0.037 0.000 2.398 104 V HA 0.420 4.540 4.120 0.000 0.000 0.286 104 V C 0.288 176.343 176.094 -0.066 0.000 1.026 104 V CA -0.596 61.664 62.300 -0.066 0.000 0.868 104 V CB 1.195 32.972 31.823 -0.077 0.000 0.982 104 V HN 0.687 nan 8.190 nan 0.000 0.443 105 I N 1.971 122.492 120.570 -0.083 0.000 2.957 105 I HA 0.750 4.920 4.170 0.000 0.000 0.310 105 I C -0.391 175.649 176.117 -0.129 0.000 1.063 105 I CA -1.161 60.096 61.300 -0.073 0.000 1.033 105 I CB 2.081 40.056 38.000 -0.042 0.000 1.230 105 I HN 0.521 nan 8.210 nan 0.000 0.447 106 R N 2.772 123.194 120.500 -0.130 0.000 2.338 106 R HA 0.623 4.963 4.340 0.000 0.000 0.317 106 R C -1.567 174.488 176.300 -0.408 0.000 0.968 106 R CA -0.398 55.529 56.100 -0.289 0.000 0.849 106 R CB 1.355 31.475 30.300 -0.299 0.000 1.128 106 R HN 0.896 nan 8.270 nan 0.000 0.448 107 C N 4.305 123.343 119.300 -0.438 0.000 2.366 107 C HA 0.493 4.953 4.460 0.000 0.000 0.345 107 C C 0.549 175.209 174.990 -0.549 0.000 1.209 107 C CA -0.521 58.290 59.018 -0.345 0.000 2.050 107 C CB 0.411 28.078 27.740 -0.123 0.000 2.359 107 C HN 0.931 nan 8.230 nan 0.000 0.527 108 F N -0.082 119.890 119.950 0.036 0.000 2.819 108 F HA 0.231 4.758 4.527 0.000 0.000 0.325 108 F C 2.043 177.866 175.800 0.038 0.000 1.041 108 F CA -0.105 57.920 58.000 0.042 0.000 1.184 108 F CB -0.054 38.967 39.000 0.035 0.000 1.019 108 F HN 0.499 nan 8.300 nan 0.000 0.590 109 K N 0.215 120.733 120.400 0.197 0.000 2.296 109 K HA 0.058 4.378 4.320 0.000 0.000 0.200 109 K C 0.392 177.034 176.600 0.071 0.000 1.048 109 K CA 0.743 57.106 56.287 0.127 0.000 0.966 109 K CB 0.233 32.800 32.500 0.112 0.000 0.754 109 K HN 0.115 nan 8.250 nan 0.000 0.466 110 S N -1.673 114.072 115.700 0.076 0.000 2.547 110 S HA 0.180 4.650 4.470 0.000 0.000 0.270 110 S C -0.134 174.523 174.600 0.094 0.000 1.150 110 S CA -0.483 57.752 58.200 0.058 0.000 0.850 110 S CB 1.563 64.780 63.200 0.028 0.000 1.118 110 S HN 0.176 nan 8.310 nan 0.000 0.461 111 S N 1.214 116.983 115.700 0.116 0.000 2.539 111 S HA 0.221 4.691 4.470 0.000 0.000 0.221 111 S C 0.261 175.036 174.600 0.292 0.000 0.987 111 S CA -0.236 58.059 58.200 0.158 0.000 0.929 111 S CB -0.199 63.041 63.200 0.066 0.000 0.832 111 S HN 0.756 nan 8.310 nan 0.000 0.492 112 D N 1.733 122.298 120.400 0.274 0.000 2.458 112 D HA 0.027 4.667 4.640 0.000 0.000 0.243 112 D C 1.191 177.626 176.300 0.224 0.000 1.146 112 D CA 0.080 54.242 54.000 0.270 0.000 0.877 112 D CB 1.685 42.693 40.800 0.347 0.000 1.176 112 D HN 0.035 nan 8.370 nan 0.000 0.461 113 V N 4.832 124.834 119.914 0.146 0.000 2.515 113 V HA -0.220 3.900 4.120 0.000 0.000 0.250 113 V C 2.236 178.379 176.094 0.082 0.000 1.058 113 V CA 2.388 64.749 62.300 0.101 0.000 1.064 113 V CB -0.351 31.515 31.823 0.072 0.000 0.675 113 V HN 0.740 nan 8.190 nan 0.000 0.461 114 A N -0.763 122.094 122.820 0.062 0.000 1.902 114 A HA -0.158 4.162 4.320 0.000 0.000 0.217 114 A C 1.959 179.470 177.584 -0.122 0.000 1.181 114 A CA 2.073 54.089 52.037 -0.035 0.000 0.623 114 A CB -0.753 18.159 19.000 -0.147 0.000 0.818 114 A HN 0.572 nan 8.150 nan 0.000 0.443 115 F N -0.581 119.407 119.950 0.064 0.000 2.234 115 F HA -0.063 4.464 4.527 0.000 0.000 0.296 115 F C 2.386 178.199 175.800 0.021 0.000 1.089 115 F CA 1.099 59.123 58.000 0.039 0.000 1.343 115 F CB -0.412 38.611 39.000 0.038 0.000 1.040 115 F HN 0.008 nan 8.300 nan 0.000 0.498 116 V N 0.192 120.203 119.914 0.162 0.000 2.255 116 V HA -0.356 3.764 4.120 0.000 0.000 0.247 116 V C 2.623 178.729 176.094 0.020 0.000 1.051 116 V CA 1.972 64.312 62.300 0.066 0.000 1.018 116 V CB -1.339 30.505 31.823 0.035 0.000 0.641 116 V HN 0.361 nan 8.190 nan 0.000 0.445 117 A N -0.625 122.212 122.820 0.028 0.000 1.908 117 A HA -0.187 4.133 4.320 0.000 0.000 0.218 117 A C 2.399 179.950 177.584 -0.055 0.000 1.181 117 A CA 2.186 54.237 52.037 0.024 0.000 0.627 117 A CB -0.716 18.355 19.000 0.118 0.000 0.818 117 A HN 0.339 nan 8.150 nan 0.000 0.445 118 V N -0.115 119.729 119.914 -0.117 0.000 2.427 118 V HA -0.229 3.891 4.120 0.000 0.000 0.248 118 V C 2.385 178.405 176.094 -0.124 0.000 1.051 118 V CA 2.135 64.279 62.300 -0.259 0.000 1.048 118 V CB -0.657 30.983 31.823 -0.305 0.000 0.666 118 V HN 0.638 nan 8.190 nan 0.000 0.456 119 E N -0.031 120.146 120.200 -0.038 0.000 2.118 119 E HA -0.199 4.151 4.350 0.000 0.000 0.195 119 E C 2.223 178.806 176.600 -0.028 0.000 0.992 119 E CA 1.343 57.737 56.400 -0.010 0.000 0.804 119 E CB -0.364 29.351 29.700 0.025 0.000 0.741 119 E HN 0.663 nan 8.360 nan 0.000 0.458 120 G N 1.310 110.086 108.800 -0.040 0.000 2.408 120 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 120 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 120 G C 1.216 176.088 174.900 -0.046 0.000 1.156 120 G CA 0.636 45.713 45.100 -0.037 0.000 0.793 120 G HN 0.390 nan 8.290 nan 0.000 0.535 121 N N -0.103 118.549 118.700 -0.080 0.000 2.512 121 N HA -0.031 4.709 4.740 0.000 0.000 0.183 121 N C 2.068 177.532 175.510 -0.077 0.000 1.073 121 N CA 0.173 53.170 53.050 -0.089 0.000 0.911 121 N CB -0.198 38.197 38.487 -0.153 0.000 0.964 121 N HN 0.233 nan 8.380 nan 0.000 0.447 122 R N 0.469 120.927 120.500 -0.069 0.000 2.075 122 R HA 0.181 4.521 4.340 0.000 0.000 0.226 122 R C 1.788 178.073 176.300 -0.026 0.000 1.114 122 R CA 0.673 56.745 56.100 -0.047 0.000 0.972 122 R CB 0.057 30.335 30.300 -0.038 0.000 0.869 122 R HN 0.244 nan 8.270 nan 0.000 0.437 123 L N 0.375 121.586 121.223 -0.021 0.000 2.591 123 L HA 0.134 4.474 4.340 0.000 0.000 0.228 123 L C 0.653 177.517 176.870 -0.010 0.000 1.133 123 L CA -0.200 54.633 54.840 -0.011 0.000 0.880 123 L CB 0.456 42.512 42.059 -0.006 0.000 1.033 123 L HN -0.006 nan 8.230 nan 0.000 0.450 124 S N -0.145 115.546 115.700 -0.014 0.000 2.475 124 S HA 0.360 4.830 4.470 0.000 0.000 0.281 124 S C 1.424 176.022 174.600 -0.004 0.000 1.198 124 S CA -0.229 57.966 58.200 -0.008 0.000 1.063 124 S CB 1.717 64.913 63.200 -0.008 0.000 0.972 124 S HN 0.307 nan 8.310 nan 0.000 0.486 125 G N 3.094 111.894 108.800 0.001 0.000 2.469 125 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 125 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 125 G C 1.570 176.474 174.900 0.006 0.000 1.136 125 G CA 1.179 46.281 45.100 0.003 0.000 0.759 125 G HN 1.032 nan 8.290 nan 0.000 0.562 126 S N -0.615 115.092 115.700 0.011 0.000 2.496 126 S HA 0.339 4.809 4.470 0.000 0.000 0.224 126 S C 1.900 176.509 174.600 0.015 0.000 0.996 126 S CA 1.033 59.244 58.200 0.018 0.000 0.927 126 S CB -0.111 63.107 63.200 0.030 0.000 0.774 126 S HN 1.622 nan 8.310 nan 0.000 0.524 127 G N 0.611 109.414 108.800 0.004 0.000 2.160 127 G HA2 -0.230 3.730 3.960 0.000 0.000 0.251 127 G HA3 -0.230 3.730 3.960 0.000 0.000 0.251 127 G C -0.218 174.681 174.900 -0.003 0.000 1.008 127 G CA 0.401 45.497 45.100 -0.007 0.000 0.724 127 G HN 0.560 nan 8.290 nan 0.000 0.514 128 I N 1.457 122.036 120.570 0.014 0.000 2.404 128 I HA 0.643 4.813 4.170 0.000 0.000 0.293 128 I C 0.454 176.587 176.117 0.026 0.000 0.992 128 I CA -0.241 61.076 61.300 0.028 0.000 1.149 128 I CB 2.202 40.241 38.000 0.064 0.000 1.315 128 I HN 0.354 nan 8.210 nan 0.000 0.446 129 S N 5.753 121.473 115.700 0.033 0.000 2.599 129 S HA 0.785 5.255 4.470 0.000 0.000 0.287 129 S C -0.730 173.902 174.600 0.054 0.000 1.105 129 S CA -0.870 57.348 58.200 0.030 0.000 0.899 129 S CB 1.598 64.802 63.200 0.007 0.000 1.100 129 S HN 0.351 nan 8.310 nan 0.000 0.482 130 I N 1.541 122.134 120.570 0.039 0.000 2.339 130 I HA 0.542 4.712 4.170 0.000 0.000 0.290 130 I C 0.670 176.796 176.117 0.016 0.000 0.994 130 I CA -0.562 60.769 61.300 0.050 0.000 1.191 130 I CB 1.478 39.511 38.000 0.055 0.000 1.343 130 I HN 0.896 nan 8.210 nan 0.000 0.458 131 G N 7.191 116.012 108.800 0.036 0.000 2.348 131 G HA2 0.761 4.721 3.960 0.000 0.000 0.312 131 G HA3 0.761 4.721 3.960 0.000 0.000 0.312 131 G C -0.690 174.216 174.900 0.009 0.000 1.126 131 G CA -0.387 44.717 45.100 0.006 0.000 0.865 131 G HN 0.525 nan 8.290 nan 0.000 0.474 132 I N 1.478 122.012 120.570 -0.059 0.000 2.512 132 I HA 0.207 4.377 4.170 0.000 0.000 0.287 132 I C -0.031 176.077 176.117 -0.015 0.000 1.069 132 I CA -0.590 60.688 61.300 -0.036 0.000 1.056 132 I CB 2.227 40.140 38.000 -0.145 0.000 1.229 132 I HN 0.401 nan 8.210 nan 0.000 0.429 133 Q N 2.814 122.672 119.800 0.096 0.000 2.354 133 Q HA 0.246 4.586 4.340 0.000 0.000 0.244 133 Q C 1.074 177.209 176.000 0.225 0.000 0.969 133 Q CA -0.279 55.616 55.803 0.152 0.000 0.885 133 Q CB 1.415 30.261 28.738 0.180 0.000 1.241 133 Q HN 0.659 nan 8.270 nan 0.000 0.461 134 S N 1.311 117.147 115.700 0.226 0.000 2.380 134 S HA -0.239 4.231 4.470 0.000 0.000 0.229 134 S C 1.554 176.341 174.600 0.312 0.000 1.043 134 S CA 2.019 60.343 58.200 0.207 0.000 1.038 134 S CB -0.116 63.202 63.200 0.197 0.000 0.872 134 S HN 0.608 nan 8.310 nan 0.000 0.456 135 K N 0.159 120.704 120.400 0.240 0.000 2.366 135 K HA 0.169 4.489 4.320 0.000 0.000 0.198 135 K C 1.263 177.979 176.600 0.192 0.000 1.044 135 K CA 1.123 57.528 56.287 0.197 0.000 0.973 135 K CB -0.030 32.568 32.500 0.162 0.000 0.767 135 K HN 0.410 nan 8.250 nan 0.000 0.475 136 G N 0.524 109.460 108.800 0.227 0.000 2.273 136 G HA2 -0.175 3.785 3.960 0.000 0.000 0.162 136 G HA3 -0.175 3.785 3.960 0.000 0.000 0.162 136 G C -0.059 175.005 174.900 0.273 0.000 1.006 136 G CA -0.134 45.141 45.100 0.293 0.000 0.704 136 G HN 0.275 nan 8.290 nan 0.000 0.487 137 T N 2.205 116.871 114.554 0.187 0.000 2.934 137 T HA 0.472 4.822 4.350 0.000 0.000 0.306 137 T C 0.104 174.912 174.700 0.179 0.000 1.042 137 T CA 1.216 63.409 62.100 0.155 0.000 1.145 137 T CB 1.265 70.194 68.868 0.102 0.000 0.982 137 T HN 0.266 nan 8.240 nan 0.000 0.544 138 T N 2.648 117.331 114.554 0.215 0.000 2.921 138 T HA 0.587 4.937 4.350 0.000 0.000 0.297 138 T C -1.067 173.806 174.700 0.289 0.000 1.013 138 T CA -0.567 61.691 62.100 0.264 0.000 0.990 138 T CB 1.851 70.903 68.868 0.306 0.000 1.023 138 T HN 0.490 nan 8.240 nan 0.000 0.447 139 V N 4.029 124.049 119.914 0.177 0.000 2.925 139 V HA 0.656 4.776 4.120 0.000 0.000 0.311 139 V C -1.419 174.729 176.094 0.088 0.000 1.104 139 V CA -1.052 61.294 62.300 0.076 0.000 0.954 139 V CB 1.935 33.730 31.823 -0.047 0.000 1.022 139 V HN 0.888 nan 8.190 nan 0.000 0.427 140 I N 6.466 127.059 120.570 0.039 0.000 2.306 140 I HA 0.445 4.615 4.170 0.000 0.000 0.288 140 I C -0.321 175.754 176.117 -0.070 0.000 1.036 140 I CA -0.357 60.964 61.300 0.034 0.000 1.221 140 I CB 0.641 38.688 38.000 0.079 0.000 1.385 140 I HN 0.659 nan 8.210 nan 0.000 0.472 141 H N 5.932 124.956 119.070 -0.075 0.000 2.713 141 H HA 0.610 5.166 4.556 0.000 0.000 0.340 141 H C -1.023 174.239 175.328 -0.110 0.000 1.271 141 H CA -0.590 55.393 56.048 -0.108 0.000 1.306 141 H CB 2.149 31.852 29.762 -0.097 0.000 1.839 141 H HN 0.602 nan 8.280 nan 0.000 0.627 142 Q N 1.320 121.294 119.800 0.290 0.000 2.403 142 Q HA 0.211 4.551 4.340 0.000 0.000 0.267 142 Q C -1.417 174.561 176.000 -0.036 0.000 0.991 142 Q CA -0.751 55.080 55.803 0.047 0.000 0.906 142 Q CB 1.619 30.355 28.738 -0.004 0.000 1.422 142 Q HN 0.610 nan 8.270 nan 0.000 0.400 143 Q N 1.082 120.838 119.800 -0.073 0.000 2.283 143 Q HA 0.202 4.542 4.340 0.000 0.000 0.301 143 Q C 0.750 176.716 176.000 -0.057 0.000 1.063 143 Q CA 2.383 58.134 55.803 -0.087 0.000 0.952 143 Q CB 0.330 29.034 28.738 -0.058 0.000 1.166 143 Q HN 1.005 nan 8.270 nan 0.000 0.381 144 G N 1.975 110.736 108.800 -0.066 0.000 2.308 144 G HA2 -0.258 3.702 3.960 0.000 0.000 0.221 144 G HA3 -0.258 3.702 3.960 0.000 0.000 0.221 144 G C -0.354 174.530 174.900 -0.027 0.000 1.032 144 G CA -0.311 44.765 45.100 -0.039 0.000 0.623 144 G HN 0.480 nan 8.290 nan 0.000 0.506 145 L N 3.836 125.054 121.223 -0.009 0.000 2.513 145 L HA 0.384 4.724 4.340 0.000 0.000 0.272 145 L C -1.328 175.566 176.870 0.039 0.000 1.187 145 L CA -1.361 53.510 54.840 0.050 0.000 0.895 145 L CB -0.089 42.077 42.059 0.178 0.000 1.147 145 L HN 0.114 nan 8.230 nan 0.000 0.483 146 P HA -0.019 nan 4.420 nan 0.000 0.264 146 P C -2.111 175.208 177.300 0.031 0.000 1.173 146 P CA -0.856 62.246 63.100 0.003 0.000 0.761 146 P CB -0.100 31.598 31.700 -0.004 0.000 0.794 147 P HA -0.112 nan 4.420 nan 0.000 0.216 147 P C 0.990 178.227 177.300 -0.104 0.000 1.150 147 P CA 1.483 64.484 63.100 -0.166 0.000 0.843 147 P CB -0.038 31.294 31.700 -0.615 0.000 0.787 148 L N -2.165 118.991 121.223 -0.113 0.000 2.653 148 L HA 0.171 4.511 4.340 0.000 0.000 0.231 148 L C 1.114 177.911 176.870 -0.120 0.000 1.153 148 L CA -0.084 54.691 54.840 -0.107 0.000 0.933 148 L CB -0.116 41.916 42.059 -0.045 0.000 1.175 148 L HN -0.049 nan 8.230 nan 0.000 0.473 149 S N 0.535 116.160 115.700 -0.125 0.000 2.738 149 S HA 0.590 5.060 4.470 0.000 0.000 0.284 149 S C -0.428 173.918 174.600 -0.423 0.000 1.146 149 S CA -0.546 57.546 58.200 -0.180 0.000 0.997 149 S CB 1.013 64.159 63.200 -0.089 0.000 1.081 149 S HN 0.553 nan 8.310 nan 0.000 0.553 150 N N -0.002 118.464 118.700 -0.390 0.000 3.501 150 N HA 0.116 4.856 4.740 0.000 0.000 0.235 150 N C -0.297 175.019 175.510 -0.324 0.000 1.442 150 N CA -0.681 52.048 53.050 -0.534 0.000 0.872 150 N CB 0.290 38.457 38.487 -0.534 0.000 1.414 150 N HN 0.433 nan 8.380 nan 0.000 0.485 151 L N -0.440 120.583 121.223 -0.334 0.000 2.200 151 L HA 0.270 4.610 4.340 0.000 0.000 0.200 151 L C 0.264 176.973 176.870 -0.268 0.000 1.072 151 L CA 1.025 55.654 54.840 -0.352 0.000 0.787 151 L CB -0.080 41.589 42.059 -0.650 0.000 0.957 151 L HN 0.562 nan 8.230 nan 0.000 0.459 152 E N -0.098 119.950 120.200 -0.253 0.000 2.331 152 E HA 0.481 4.831 4.350 0.000 0.000 0.275 152 E C -1.718 174.579 176.600 -0.504 0.000 0.895 152 E CA -0.633 55.589 56.400 -0.297 0.000 0.753 152 E CB 3.211 32.841 29.700 -0.116 0.000 1.216 152 E HN -0.173 nan 8.360 nan 0.000 0.434 153 L N 2.335 123.110 121.223 -0.747 0.000 2.386 153 L HA 0.551 4.891 4.340 0.000 0.000 0.271 153 L C -1.832 174.412 176.870 -1.043 0.000 0.993 153 L CA -0.432 54.002 54.840 -0.677 0.000 0.819 153 L CB 1.060 42.903 42.059 -0.361 0.000 1.294 153 L HN 0.450 nan 8.230 nan 0.000 0.414 154 F N 6.291 126.211 119.950 -0.050 0.000 2.363 154 F HA 0.493 5.020 4.527 0.000 0.000 0.366 154 F C -1.697 174.078 175.800 -0.042 0.000 1.083 154 F CA -1.435 56.531 58.000 -0.056 0.000 1.176 154 F CB 0.862 39.812 39.000 -0.084 0.000 1.432 154 F HN 0.423 nan 8.300 nan 0.000 0.482 155 P HA 0.050 nan 4.420 nan 0.000 0.267 155 P C -0.477 176.836 177.300 0.022 0.000 1.289 155 P CA 0.356 63.455 63.100 -0.001 0.000 0.866 155 P CB 0.596 32.270 31.700 -0.043 0.000 1.309 156 Q N -0.142 119.681 119.800 0.039 0.000 2.674 156 Q HA 0.503 4.843 4.340 0.000 0.000 0.249 156 Q C 0.928 176.939 176.000 0.018 0.000 1.011 156 Q CA -0.462 55.360 55.803 0.031 0.000 0.734 156 Q CB 1.474 30.230 28.738 0.031 0.000 1.201 156 Q HN -0.074 nan 8.270 nan 0.000 0.498 157 A N 3.130 125.961 122.820 0.018 0.000 1.948 157 A HA -0.143 4.177 4.320 0.000 0.000 0.220 157 A C -0.576 176.970 177.584 -0.064 0.000 1.177 157 A CA 1.510 53.551 52.037 0.006 0.000 0.636 157 A CB -1.080 17.946 19.000 0.044 0.000 0.815 157 A HN 0.474 nan 8.150 nan 0.000 0.449 158 P HA -0.163 nan 4.420 nan 0.000 0.216 158 P C 1.107 178.326 177.300 -0.134 0.000 1.150 158 P CA 1.004 63.934 63.100 -0.282 0.000 0.843 158 P CB -0.223 31.189 31.700 -0.480 0.000 0.787 159 L N -2.268 118.913 121.223 -0.070 0.000 2.610 159 L HA 0.010 4.350 4.340 0.000 0.000 0.232 159 L C 0.956 177.779 176.870 -0.077 0.000 1.149 159 L CA -0.030 54.784 54.840 -0.044 0.000 0.872 159 L CB -0.785 41.266 42.059 -0.012 0.000 0.992 159 L HN -0.026 nan 8.230 nan 0.000 0.447 160 L N 0.797 121.947 121.223 -0.122 0.000 2.331 160 L HA 0.211 4.551 4.340 0.000 0.000 0.278 160 L C 0.785 177.567 176.870 -0.146 0.000 1.106 160 L CA -0.196 54.491 54.840 -0.255 0.000 0.824 160 L CB 1.000 42.743 42.059 -0.525 0.000 1.142 160 L HN 0.147 nan 8.230 nan 0.000 0.443 161 T N -0.798 113.674 114.554 -0.137 0.000 2.922 161 T HA 0.410 4.760 4.350 0.000 0.000 0.281 161 T C 1.269 176.027 174.700 0.096 0.000 1.005 161 T CA -0.930 61.167 62.100 -0.005 0.000 0.982 161 T CB 1.179 70.040 68.868 -0.011 0.000 1.158 161 T HN 0.426 nan 8.240 nan 0.000 0.566 162 L N 0.226 121.534 121.223 0.141 0.000 2.079 162 L HA -0.145 4.195 4.340 0.000 0.000 0.210 162 L C 2.775 179.705 176.870 0.100 0.000 1.081 162 L CA 1.661 56.599 54.840 0.163 0.000 0.752 162 L CB -0.744 41.364 42.059 0.081 0.000 0.896 162 L HN 0.752 nan 8.230 nan 0.000 0.433 163 E N -0.375 119.846 120.200 0.034 0.000 2.051 163 E HA -0.177 4.173 4.350 0.000 0.000 0.192 163 E C 2.064 178.643 176.600 -0.035 0.000 0.991 163 E CA 1.909 58.310 56.400 0.001 0.000 0.799 163 E CB -0.598 29.095 29.700 -0.012 0.000 0.748 163 E HN 0.415 nan 8.360 nan 0.000 0.449 164 T N 0.326 114.820 114.554 -0.100 0.000 2.652 164 T HA -0.205 4.145 4.350 0.000 0.000 0.267 164 T C 1.549 176.088 174.700 -0.268 0.000 1.039 164 T CA 1.551 63.511 62.100 -0.232 0.000 1.153 164 T CB -0.662 67.980 68.868 -0.377 0.000 0.863 164 T HN 0.123 nan 8.240 nan 0.000 0.428 165 Y N 1.479 121.685 120.300 -0.158 0.000 2.114 165 Y HA -0.159 4.391 4.550 0.000 0.000 0.282 165 Y C 2.842 178.680 175.900 -0.103 0.000 1.165 165 Y CA 1.328 59.343 58.100 -0.142 0.000 1.148 165 Y CB -0.541 37.875 38.460 -0.073 0.000 0.972 165 Y HN 0.029 nan 8.280 nan 0.000 0.504 166 R N 0.165 120.716 120.500 0.085 0.000 2.080 166 R HA -0.189 4.151 4.340 0.000 0.000 0.236 166 R C 2.221 178.523 176.300 0.003 0.000 1.137 166 R CA 1.699 57.821 56.100 0.038 0.000 0.943 166 R CB -0.377 29.937 30.300 0.023 0.000 0.846 166 R HN 0.236 nan 8.270 nan 0.000 0.431 167 Q N 0.110 119.893 119.800 -0.030 0.000 2.197 167 Q HA -0.192 4.148 4.340 0.000 0.000 0.207 167 Q C 2.201 178.178 176.000 -0.039 0.000 0.984 167 Q CA 1.757 57.535 55.803 -0.042 0.000 0.869 167 Q CB -0.192 28.506 28.738 -0.066 0.000 0.906 167 Q HN 0.497 nan 8.270 nan 0.000 0.426 168 I N -0.342 120.177 120.570 -0.084 0.000 2.286 168 I HA -0.175 3.995 4.170 0.000 0.000 0.245 168 I C 2.338 178.482 176.117 0.045 0.000 1.104 168 I CA 0.992 62.260 61.300 -0.052 0.000 1.397 168 I CB -0.652 37.225 38.000 -0.204 0.000 1.072 168 I HN 0.207 nan 8.210 nan 0.000 0.417 169 G N 1.126 109.950 108.800 0.040 0.000 2.491 169 G HA2 -0.362 3.598 3.960 0.000 0.000 0.218 169 G HA3 -0.362 3.598 3.960 0.000 0.000 0.218 169 G C 1.659 176.582 174.900 0.039 0.000 1.180 169 G CA 1.333 46.461 45.100 0.046 0.000 0.774 169 G HN 0.317 nan 8.290 nan 0.000 0.562 170 K N 0.226 120.638 120.400 0.020 0.000 2.009 170 K HA -0.167 4.153 4.320 0.000 0.000 0.210 170 K C 2.379 178.972 176.600 -0.012 0.000 1.049 170 K CA 1.678 57.966 56.287 0.001 0.000 0.929 170 K CB -0.273 32.222 32.500 -0.009 0.000 0.714 170 K HN 0.206 nan 8.250 nan 0.000 0.440 171 N N 0.278 118.977 118.700 -0.001 0.000 2.205 171 N HA -0.128 4.612 4.740 0.000 0.000 0.186 171 N C 1.440 176.968 175.510 0.031 0.000 1.015 171 N CA 1.319 54.340 53.050 -0.048 0.000 0.862 171 N CB -0.286 38.235 38.487 0.056 0.000 0.986 171 N HN 0.389 nan 8.380 nan 0.000 0.429 172 A N 0.407 123.323 122.820 0.160 0.000 1.898 172 A HA 0.088 4.408 4.320 0.000 0.000 0.216 172 A C 2.300 179.981 177.584 0.161 0.000 1.181 172 A CA 1.707 53.895 52.037 0.252 0.000 0.620 172 A CB -0.961 18.142 19.000 0.172 0.000 0.819 172 A HN 0.294 nan 8.150 nan 0.000 0.442 173 A N 0.220 123.083 122.820 0.072 0.000 1.883 173 A HA -0.193 4.127 4.320 0.000 0.000 0.217 173 A C 2.241 179.833 177.584 0.013 0.000 1.186 173 A CA 1.578 53.638 52.037 0.039 0.000 0.624 173 A CB -0.527 18.484 19.000 0.018 0.000 0.822 173 A HN 0.489 nan 8.150 nan 0.000 0.444 174 R N -1.262 119.208 120.500 -0.051 0.000 2.094 174 R HA -0.203 4.137 4.340 0.000 0.000 0.239 174 R C 1.996 178.244 176.300 -0.087 0.000 1.137 174 R CA 1.899 57.931 56.100 -0.113 0.000 0.943 174 R CB -1.204 28.959 30.300 -0.227 0.000 0.850 174 R HN 0.650 nan 8.270 nan 0.000 0.433 175 Y N 1.285 121.595 120.300 0.018 0.000 2.151 175 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 175 Y C 2.733 178.642 175.900 0.014 0.000 1.166 175 Y CA 1.100 59.210 58.100 0.016 0.000 1.163 175 Y CB -0.968 37.504 38.460 0.021 0.000 0.974 175 Y HN 0.176 nan 8.280 nan 0.000 0.511 176 A N 0.232 123.156 122.820 0.174 0.000 1.917 176 A HA -0.260 4.060 4.320 0.000 0.000 0.219 176 A C 1.889 179.511 177.584 0.063 0.000 1.182 176 A CA 2.122 54.217 52.037 0.097 0.000 0.633 176 A CB -0.631 18.412 19.000 0.073 0.000 0.819 176 A HN 0.443 nan 8.150 nan 0.000 0.448 177 K N -0.643 119.784 120.400 0.044 0.000 2.469 177 K HA 0.132 4.452 4.320 0.000 0.000 0.201 177 K C -0.288 176.328 176.600 0.027 0.000 1.028 177 K CA -0.190 56.112 56.287 0.026 0.000 1.170 177 K CB 0.302 32.807 32.500 0.009 0.000 0.874 177 K HN 0.321 nan 8.250 nan 0.000 0.507 178 R N 0.361 120.890 120.500 0.049 0.000 3.267 178 R HA -0.200 4.140 4.340 0.000 0.000 0.254 178 R C -0.663 175.657 176.300 0.033 0.000 0.993 178 R CA 0.667 56.801 56.100 0.057 0.000 0.670 178 R CB -2.599 27.727 30.300 0.043 0.000 1.125 178 R HN 0.506 nan 8.270 nan 0.000 0.434 179 E N 0.069 120.273 120.200 0.007 0.000 3.466 179 E HA 0.434 4.784 4.350 0.000 0.000 0.265 179 E C -0.019 176.569 176.600 -0.020 0.000 1.291 179 E CA -0.457 55.928 56.400 -0.025 0.000 1.226 179 E CB 0.598 30.256 29.700 -0.069 0.000 1.404 179 E HN 0.269 nan 8.360 nan 0.000 0.697 180 S N 1.795 117.465 115.700 -0.050 0.000 2.317 180 S HA 0.256 4.726 4.470 0.000 0.000 0.144 180 S C -2.503 172.038 174.600 -0.098 0.000 1.660 180 S CA -1.131 57.047 58.200 -0.038 0.000 1.273 180 S CB 0.293 63.509 63.200 0.027 0.000 1.330 180 S HN 0.310 nan 8.310 nan 0.000 0.395 181 P HA 0.040 nan 4.420 nan 0.000 0.267 181 P C -0.248 176.988 177.300 -0.108 0.000 1.200 181 P CA -0.122 62.857 63.100 -0.201 0.000 0.772 181 P CB 0.531 32.033 31.700 -0.330 0.000 0.855 182 Q N 3.060 122.827 119.800 -0.055 0.000 2.330 182 Q HA 0.142 4.482 4.340 0.000 0.000 0.279 182 Q C -2.079 173.932 176.000 0.018 0.000 1.024 182 Q CA -1.264 54.534 55.803 -0.008 0.000 0.900 182 Q CB -0.187 28.547 28.738 -0.006 0.000 1.221 182 Q HN 0.312 nan 8.270 nan 0.000 0.396 183 P HA -0.106 nan 4.420 nan 0.000 0.265 183 P C -1.056 176.301 177.300 0.095 0.000 1.187 183 P CA -0.058 63.101 63.100 0.098 0.000 0.766 183 P CB 0.469 32.210 31.700 0.069 0.000 0.820 184 V N 6.012 126.020 119.914 0.156 0.000 2.720 184 V HA -0.032 4.088 4.120 0.000 0.000 0.307 184 V C -1.668 174.509 176.094 0.138 0.000 1.071 184 V CA -0.658 61.734 62.300 0.154 0.000 1.199 184 V CB -0.713 31.262 31.823 0.253 0.000 0.900 184 V HN 0.622 nan 8.190 nan 0.000 0.494 185 P HA 0.067 nan 4.420 nan 0.000 0.264 185 P C -0.101 177.243 177.300 0.073 0.000 1.183 185 P CA 0.115 63.250 63.100 0.059 0.000 0.763 185 P CB 0.072 31.792 31.700 0.033 0.000 0.807 186 T N 4.132 118.714 114.554 0.046 0.000 2.784 186 T HA 0.158 4.508 4.350 0.000 0.000 0.291 186 T C 0.418 175.141 174.700 0.038 0.000 0.942 186 T CA -0.081 62.041 62.100 0.037 0.000 1.161 186 T CB -0.305 68.568 68.868 0.008 0.000 0.885 186 T HN 0.183 nan 8.240 nan 0.000 0.534 187 L N 4.351 125.605 121.223 0.052 0.000 2.265 187 L HA 0.474 4.814 4.340 0.000 0.000 0.288 187 L C 0.408 177.295 176.870 0.029 0.000 1.058 187 L CA -0.520 54.342 54.840 0.038 0.000 0.809 187 L CB 0.549 42.636 42.059 0.045 0.000 1.179 187 L HN 0.598 nan 8.230 nan 0.000 0.429 188 N N 1.904 120.617 118.700 0.022 0.000 2.572 188 N HA 0.222 4.962 4.740 0.000 0.000 0.287 188 N C -1.820 173.704 175.510 0.023 0.000 1.136 188 N CA -0.503 52.559 53.050 0.019 0.000 0.900 188 N CB 1.520 40.014 38.487 0.012 0.000 1.484 188 N HN 0.443 nan 8.380 nan 0.000 0.526 189 D N 1.402 121.821 120.400 0.031 0.000 2.492 189 D HA 0.136 4.776 4.640 0.000 0.000 0.248 189 D C 1.040 177.363 176.300 0.039 0.000 1.101 189 D CA -0.398 53.624 54.000 0.037 0.000 0.840 189 D CB 1.433 42.263 40.800 0.050 0.000 1.209 189 D HN 0.500 nan 8.370 nan 0.000 0.524 190 Q N 3.602 123.420 119.800 0.030 0.000 2.368 190 Q HA -0.148 4.192 4.340 0.000 0.000 0.210 190 Q C 0.438 176.456 176.000 0.030 0.000 0.982 190 Q CA 1.015 56.834 55.803 0.026 0.000 0.884 190 Q CB -0.080 28.668 28.738 0.017 0.000 0.933 190 Q HN 0.518 nan 8.270 nan 0.000 0.460 191 M N -0.337 119.286 119.600 0.037 0.000 2.383 191 M HA 0.267 4.747 4.480 0.000 0.000 0.247 191 M C 1.667 178.006 176.300 0.065 0.000 1.117 191 M CA 0.446 55.767 55.300 0.035 0.000 0.995 191 M CB 0.044 32.658 32.600 0.022 0.000 1.480 191 M HN 0.288 nan 8.290 nan 0.000 0.485 192 A N 0.947 123.827 122.820 0.099 0.000 1.898 192 A HA -0.148 4.172 4.320 0.000 0.000 0.216 192 A C 2.361 180.053 177.584 0.180 0.000 1.181 192 A CA 1.546 53.695 52.037 0.187 0.000 0.620 192 A CB -0.497 18.587 19.000 0.141 0.000 0.819 192 A HN 0.482 nan 8.150 nan 0.000 0.442 193 R N -0.223 120.337 120.500 0.099 0.000 2.066 193 R HA -0.064 4.276 4.340 0.000 0.000 0.232 193 R C -0.903 175.423 176.300 0.044 0.000 1.131 193 R CA 1.444 57.590 56.100 0.077 0.000 0.955 193 R CB -1.099 29.231 30.300 0.050 0.000 0.851 193 R HN 0.323 nan 8.270 nan 0.000 0.432 194 P HA -0.171 nan 4.420 nan 0.000 0.216 194 P C 0.535 177.798 177.300 -0.062 0.000 1.153 194 P CA 1.707 64.799 63.100 -0.014 0.000 0.858 194 P CB -0.009 31.683 31.700 -0.015 0.000 0.789 195 K N -2.556 117.779 120.400 -0.107 0.000 2.167 195 K HA -0.041 4.279 4.320 0.000 0.000 0.203 195 K C 1.152 177.495 176.600 -0.429 0.000 1.052 195 K CA 1.233 57.321 56.287 -0.332 0.000 0.956 195 K CB -0.040 32.138 32.500 -0.537 0.000 0.735 195 K HN 0.250 nan 8.250 nan 0.000 0.451 196 Y N -0.606 119.708 120.300 0.024 0.000 2.499 196 Y HA 0.100 4.650 4.550 0.000 0.000 0.253 196 Y C 1.949 177.869 175.900 0.033 0.000 1.105 196 Y CA -0.454 57.664 58.100 0.030 0.000 1.240 196 Y CB 0.336 38.816 38.460 0.035 0.000 1.289 196 Y HN 0.001 nan 8.280 nan 0.000 0.534 197 Q N 1.184 121.067 119.800 0.138 0.000 2.084 197 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 197 Q C 2.226 178.278 176.000 0.086 0.000 0.978 197 Q CA 1.971 57.834 55.803 0.101 0.000 0.844 197 Q CB -0.035 28.743 28.738 0.067 0.000 0.898 197 Q HN 0.430 nan 8.270 nan 0.000 0.426 198 A N 1.043 123.903 122.820 0.066 0.000 1.930 198 A HA -0.181 4.139 4.320 0.000 0.000 0.217 198 A C 2.071 179.701 177.584 0.077 0.000 1.175 198 A CA 1.508 53.580 52.037 0.058 0.000 0.627 198 A CB -0.540 18.481 19.000 0.034 0.000 0.815 198 A HN 0.362 nan 8.150 nan 0.000 0.443 199 K N -0.178 120.280 120.400 0.098 0.000 2.057 199 K HA -0.143 4.177 4.320 0.000 0.000 0.207 199 K C 2.418 179.098 176.600 0.133 0.000 1.049 199 K CA 1.523 57.883 56.287 0.123 0.000 0.931 199 K CB -0.208 32.399 32.500 0.178 0.000 0.714 199 K HN 0.476 nan 8.250 nan 0.000 0.440 200 S N 0.254 116.040 115.700 0.144 0.000 2.359 200 S HA -0.167 4.303 4.470 0.000 0.000 0.224 200 S C 2.038 176.720 174.600 0.138 0.000 1.035 200 S CA 1.498 59.778 58.200 0.133 0.000 1.018 200 S CB -0.289 62.979 63.200 0.114 0.000 0.876 200 S HN 0.426 nan 8.310 nan 0.000 0.448 201 A N 0.901 123.790 122.820 0.116 0.000 1.933 201 A HA 0.044 4.364 4.320 0.000 0.000 0.218 201 A C 2.140 179.804 177.584 0.134 0.000 1.175 201 A CA 1.502 53.614 52.037 0.125 0.000 0.628 201 A CB -0.738 18.316 19.000 0.089 0.000 0.814 201 A HN 0.630 nan 8.150 nan 0.000 0.444 202 I N -0.312 120.323 120.570 0.109 0.000 2.202 202 I HA -0.232 3.938 4.170 0.000 0.000 0.242 202 I C 2.314 178.495 176.117 0.105 0.000 1.091 202 I CA 1.002 62.358 61.300 0.093 0.000 1.368 202 I CB -0.278 37.767 38.000 0.075 0.000 1.058 202 I HN 0.271 nan 8.210 nan 0.000 0.410 203 L N -0.291 121.007 121.223 0.125 0.000 2.079 203 L HA -0.284 4.056 4.340 0.000 0.000 0.210 203 L C 2.708 179.670 176.870 0.153 0.000 1.081 203 L CA 1.464 56.383 54.840 0.132 0.000 0.752 203 L CB -0.924 41.218 42.059 0.140 0.000 0.896 203 L HN 0.444 nan 8.230 nan 0.000 0.433 204 H N 0.317 119.439 119.070 0.087 0.000 2.395 204 H HA -0.096 4.460 4.556 0.000 0.000 0.299 204 H C 2.392 177.768 175.328 0.080 0.000 1.070 204 H CA 1.438 57.538 56.048 0.086 0.000 1.356 204 H CB 0.276 30.084 29.762 0.078 0.000 1.401 204 H HN 0.265 nan 8.280 nan 0.000 0.524 205 I N 0.837 121.422 120.570 0.025 0.000 2.208 205 I HA -0.270 3.900 4.170 0.000 0.000 0.245 205 I C 2.514 178.605 176.117 -0.043 0.000 1.097 205 I CA 1.315 62.601 61.300 -0.024 0.000 1.363 205 I CB -0.057 37.962 38.000 0.033 0.000 1.051 205 I HN 0.117 nan 8.210 nan 0.000 0.413 206 K N 0.522 120.932 120.400 0.016 0.000 2.026 206 K HA -0.236 4.084 4.320 0.000 0.000 0.208 206 K C 2.023 178.686 176.600 0.106 0.000 1.048 206 K CA 1.522 57.845 56.287 0.059 0.000 0.929 206 K CB -0.147 32.413 32.500 0.099 0.000 0.713 206 K HN 0.288 nan 8.250 nan 0.000 0.439 207 E N -0.521 119.723 120.200 0.073 0.000 2.106 207 E HA -0.134 4.216 4.350 0.000 0.000 0.192 207 E C 1.217 177.863 176.600 0.078 0.000 0.984 207 E CA 1.432 57.913 56.400 0.136 0.000 0.806 207 E CB 0.079 29.826 29.700 0.079 0.000 0.750 207 E HN 0.170 nan 8.360 nan 0.000 0.458 208 T N 1.277 115.749 114.554 -0.137 0.000 2.977 208 T HA -0.088 4.262 4.350 0.000 0.000 0.271 208 T C 1.416 176.063 174.700 -0.088 0.000 1.105 208 T CA 0.799 62.805 62.100 -0.156 0.000 1.116 208 T CB -0.023 68.683 68.868 -0.270 0.000 0.878 208 T HN 0.111 nan 8.240 nan 0.000 0.509 209 K N 0.863 121.189 120.400 -0.124 0.000 2.209 209 K HA -0.037 4.283 4.320 0.000 0.000 0.204 209 K C 1.210 177.589 176.600 -0.367 0.000 1.048 209 K CA 1.123 57.245 56.287 -0.274 0.000 0.940 209 K CB -0.415 31.842 32.500 -0.404 0.000 0.729 209 K HN 0.530 nan 8.250 nan 0.000 0.451 210 Y N 0.668 120.980 120.300 0.019 0.000 2.471 210 Y HA 0.051 4.601 4.550 0.000 0.000 0.286 210 Y C 0.654 176.615 175.900 0.102 0.000 1.188 210 Y CA -0.460 57.679 58.100 0.064 0.000 1.286 210 Y CB 0.054 38.558 38.460 0.073 0.000 1.072 210 Y HN -0.327 nan 8.280 nan 0.000 0.517 211 V N 1.658 121.652 119.914 0.135 0.000 2.529 211 V HA 0.042 4.162 4.120 0.000 0.000 0.292 211 V C 0.117 176.283 176.094 0.121 0.000 1.028 211 V CA -0.298 62.080 62.300 0.131 0.000 1.074 211 V CB 0.767 32.625 31.823 0.059 0.000 0.958 211 V HN -0.092 nan 8.190 nan 0.000 0.481 212 V N 4.718 124.737 119.914 0.175 0.000 2.349 212 V HA 0.248 4.368 4.120 0.000 0.000 0.284 212 V C 0.286 176.428 176.094 0.080 0.000 1.014 212 V CA -0.661 61.701 62.300 0.103 0.000 0.826 212 V CB 1.746 33.600 31.823 0.052 0.000 1.009 212 V HN 0.954 nan 8.190 nan 0.000 0.431 213 T N 3.267 117.843 114.554 0.037 0.000 2.908 213 T HA 0.368 4.718 4.350 0.000 0.000 0.301 213 T C 1.438 176.147 174.700 0.014 0.000 1.019 213 T CA 0.914 63.027 62.100 0.023 0.000 1.152 213 T CB 0.744 69.614 68.868 0.003 0.000 0.966 213 T HN 1.453 nan 8.240 nan 0.000 0.540 214 G N 2.299 111.111 108.800 0.021 0.000 2.220 214 G HA2 -0.302 3.658 3.960 0.000 0.000 0.269 214 G HA3 -0.302 3.658 3.960 0.000 0.000 0.269 214 G C 0.225 175.131 174.900 0.009 0.000 0.977 214 G CA 0.442 45.550 45.100 0.013 0.000 0.634 214 G HN 0.755 nan 8.290 nan 0.000 0.539 215 K N 1.201 121.608 120.400 0.012 0.000 2.368 215 K HA 0.188 4.508 4.320 0.000 0.000 0.282 215 K C 0.289 176.934 176.600 0.074 0.000 1.035 215 K CA -0.469 55.800 56.287 -0.030 0.000 0.973 215 K CB 0.092 32.485 32.500 -0.179 0.000 0.957 215 K HN 0.297 nan 8.250 nan 0.000 0.474 216 N N 3.929 122.658 118.700 0.048 0.000 2.483 216 N HA 0.220 4.960 4.740 0.000 0.000 0.269 216 N C -2.493 173.141 175.510 0.207 0.000 1.209 216 N CA -1.361 51.751 53.050 0.104 0.000 0.969 216 N CB 0.489 39.008 38.487 0.053 0.000 1.173 216 N HN 0.364 nan 8.380 nan 0.000 0.475 217 P HA -0.024 nan 4.420 nan 0.000 0.266 217 P C -0.332 177.089 177.300 0.202 0.000 1.193 217 P CA 0.372 63.599 63.100 0.211 0.000 0.770 217 P CB 0.532 32.282 31.700 0.083 0.000 0.836 218 Q N 1.563 121.520 119.800 0.261 0.000 2.274 218 Q HA 0.261 4.601 4.340 0.000 0.000 0.260 218 Q C -0.166 175.880 176.000 0.078 0.000 0.974 218 Q CA -0.505 55.404 55.803 0.176 0.000 0.876 218 Q CB 1.904 30.807 28.738 0.276 0.000 1.297 218 Q HN 0.472 nan 8.270 nan 0.000 0.446 219 E N 2.239 122.465 120.200 0.044 0.000 2.283 219 E HA 0.337 4.687 4.350 0.000 0.000 0.278 219 E C -0.826 175.775 176.600 0.002 0.000 1.027 219 E CA -0.282 56.126 56.400 0.012 0.000 0.843 219 E CB 0.744 30.449 29.700 0.008 0.000 1.062 219 E HN 0.384 nan 8.360 nan 0.000 0.401 220 L N 4.035 125.245 121.223 -0.021 0.000 2.317 220 L HA 0.503 4.843 4.340 0.000 0.000 0.281 220 L C 0.138 176.987 176.870 -0.034 0.000 1.024 220 L CA -0.784 54.032 54.840 -0.039 0.000 0.810 220 L CB 1.583 43.596 42.059 -0.077 0.000 1.240 220 L HN 0.410 nan 8.230 nan 0.000 0.427 221 R N 2.419 122.901 120.500 -0.030 0.000 2.229 221 R HA 0.589 4.929 4.340 0.000 0.000 0.328 221 R C -0.956 175.329 176.300 -0.025 0.000 1.009 221 R CA -0.509 55.581 56.100 -0.017 0.000 0.864 221 R CB 1.205 31.503 30.300 -0.004 0.000 1.085 221 R HN 0.475 nan 8.270 nan 0.000 0.453 222 V N 2.657 122.573 119.914 0.004 0.000 3.170 222 V HA 0.597 4.717 4.120 0.000 0.000 0.309 222 V C 0.443 176.600 176.094 0.105 0.000 1.071 222 V CA -0.504 61.826 62.300 0.049 0.000 1.063 222 V CB 1.531 33.411 31.823 0.094 0.000 1.123 222 V HN 0.930 nan 8.190 nan 0.000 0.464 223 A N 2.470 125.424 122.820 0.223 0.000 3.410 223 A HA 0.639 4.959 4.320 0.000 0.000 0.276 223 A C -0.422 177.279 177.584 0.194 0.000 0.995 223 A CA -0.476 51.680 52.037 0.198 0.000 0.934 223 A CB -0.363 18.761 19.000 0.207 0.000 1.191 223 A HN 0.694 nan 8.150 nan 0.000 0.511 224 L N 0.000 121.309 121.223 0.143 0.000 2.949 224 L HA 0.000 4.340 4.340 0.000 0.000 0.249 224 L CA 0.000 54.881 54.840 0.069 0.000 0.813 224 L CB 0.000 42.099 42.059 0.066 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502