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 1khh_1_A DATA FIRST_RESID 43 DATA SEQUENCE RWETPYMHSL AAAAASRGGR VLEVGFGMAI AASRVQQAPI KEHWIIECND DATA SEQUENCE GVFQRLQNWA LKQPHKVVPL KGLWEEVAPT LPDGHFDGIL YDTYPLSEET DATA SEQUENCE WHTHQFNFIK THAFRLLKPG GILTYCNLTS WGELMKSKYT DITAMFEETQ DATA SEQUENCE VPALLEAGFQ RENICTEVMA LVPPADCRYY AFPQMITPLV TKH 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.274 176.300 -0.043 0.000 0.893 43 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 43 R CB 0.000 30.205 30.300 -0.158 0.000 0.687 44 W N 3.856 125.154 121.300 -0.004 0.000 2.465 44 W HA -0.059 4.397 4.660 -0.339 0.000 0.268 44 W C 0.707 177.219 176.519 -0.012 0.000 1.242 44 W CA 1.180 58.521 57.345 -0.007 0.000 1.248 44 W CB -0.039 29.422 29.460 0.001 0.000 1.118 44 W HN 0.527 nan 8.180 nan 0.000 0.587 45 E N 1.099 120.814 120.200 -0.808 0.000 2.489 45 E HA -0.045 4.108 4.350 -0.329 0.000 0.193 45 E C 1.519 177.926 176.600 -0.321 0.000 1.057 45 E CA 0.864 56.818 56.400 -0.745 0.000 0.866 45 E CB -1.049 28.052 29.700 -0.999 0.000 0.916 45 E HN 0.031 nan 8.360 nan 0.000 0.500 46 T N 2.639 117.018 114.554 -0.292 0.000 2.624 46 T HA -0.164 3.989 4.350 -0.329 0.000 0.266 46 T C -0.861 173.601 174.700 -0.398 0.000 1.050 46 T CA 2.461 64.346 62.100 -0.359 0.000 1.163 46 T CB -1.245 67.431 68.868 -0.320 0.000 0.861 46 T HN 0.270 nan 8.240 nan 0.000 0.443 47 P HA -0.081 nan 4.420 nan 0.000 0.218 47 P C 1.087 178.410 177.300 0.039 0.000 1.148 47 P CA 1.014 64.091 63.100 -0.038 0.000 0.822 47 P CB -0.148 31.585 31.700 0.056 0.000 0.784 48 Y N -0.770 119.454 120.300 -0.127 0.000 2.220 48 Y HA -0.149 4.204 4.550 -0.329 0.000 0.291 48 Y C 2.233 178.071 175.900 -0.103 0.000 1.129 48 Y CA 1.092 59.131 58.100 -0.101 0.000 1.161 48 Y CB -0.354 38.010 38.460 -0.161 0.000 0.997 48 Y HN -0.236 nan 8.280 nan 0.000 0.522 49 M N -0.291 119.170 119.600 -0.232 0.000 2.149 49 M HA -0.258 4.024 4.480 -0.329 0.000 0.261 49 M C 1.890 178.114 176.300 -0.128 0.000 1.064 49 M CA 1.818 56.950 55.300 -0.281 0.000 1.102 49 M CB -1.548 30.902 32.600 -0.250 0.000 1.369 49 M HN 0.508 nan 8.290 nan 0.000 0.408 50 H N -1.374 117.619 119.070 -0.128 0.000 2.423 50 H HA -0.081 4.278 4.556 -0.328 0.000 0.297 50 H C 2.426 177.700 175.328 -0.090 0.000 1.075 50 H CA 1.246 57.245 56.048 -0.082 0.000 1.342 50 H CB 0.254 29.995 29.762 -0.036 0.000 1.395 50 H HN 0.351 nan 8.280 nan 0.000 0.530 51 S N 0.433 116.142 115.700 0.015 0.000 2.368 51 S HA -0.099 4.174 4.470 -0.329 0.000 0.224 51 S C 2.098 176.633 174.600 -0.108 0.000 1.029 51 S CA 0.698 58.880 58.200 -0.030 0.000 0.988 51 S CB -0.179 63.022 63.200 0.001 0.000 0.838 51 S HN 0.297 nan 8.310 nan 0.000 0.462 52 L N 1.053 122.136 121.223 -0.233 0.000 2.056 52 L HA -0.008 4.135 4.340 -0.329 0.000 0.207 52 L C 3.056 179.860 176.870 -0.110 0.000 1.078 52 L CA 1.173 55.880 54.840 -0.222 0.000 0.749 52 L CB -0.860 40.988 42.059 -0.351 0.000 0.901 52 L HN 0.417 nan 8.230 nan 0.000 0.433 53 A N 0.310 123.083 122.820 -0.078 0.000 1.883 53 A HA -0.202 3.921 4.320 -0.329 0.000 0.217 53 A C 2.533 180.094 177.584 -0.039 0.000 1.186 53 A CA 1.937 53.953 52.037 -0.035 0.000 0.624 53 A CB -0.720 18.285 19.000 0.009 0.000 0.822 53 A HN 0.408 nan 8.150 nan 0.000 0.444 54 A N -0.365 122.432 122.820 -0.038 0.000 1.898 54 A HA 0.211 4.334 4.320 -0.329 0.000 0.216 54 A C 2.495 180.059 177.584 -0.033 0.000 1.181 54 A CA 1.987 54.002 52.037 -0.037 0.000 0.620 54 A CB -0.949 18.033 19.000 -0.030 0.000 0.819 54 A HN 1.033 nan 8.150 nan 0.000 0.442 55 A N -0.109 122.690 122.820 -0.034 0.000 1.898 55 A HA 0.201 4.324 4.320 -0.329 0.000 0.216 55 A C 2.450 180.024 177.584 -0.017 0.000 1.181 55 A CA 1.911 53.933 52.037 -0.026 0.000 0.620 55 A CB -0.957 18.024 19.000 -0.031 0.000 0.819 55 A HN 1.065 nan 8.150 nan 0.000 0.442 56 A N -0.779 122.031 122.820 -0.017 0.000 2.067 56 A HA 0.320 4.443 4.320 -0.329 0.000 0.219 56 A C 2.066 179.643 177.584 -0.012 0.000 1.158 56 A CA 1.639 53.676 52.037 -0.001 0.000 0.661 56 A CB -0.501 18.501 19.000 0.004 0.000 0.801 56 A HN 1.057 nan 8.150 nan 0.000 0.452 57 A N -0.156 122.645 122.820 -0.032 0.000 2.348 57 A HA 0.287 4.410 4.320 -0.329 0.000 0.224 57 A C 1.983 179.542 177.584 -0.041 0.000 1.227 57 A CA 0.954 52.961 52.037 -0.049 0.000 0.885 57 A CB -0.531 18.427 19.000 -0.071 0.000 0.933 57 A HN 0.791 nan 8.150 nan 0.000 0.506 58 S N -0.170 115.513 115.700 -0.028 0.000 2.469 58 S HA -0.075 4.198 4.470 -0.329 0.000 0.238 58 S C 1.555 176.142 174.600 -0.022 0.000 0.998 58 S CA 0.691 58.876 58.200 -0.024 0.000 0.957 58 S CB -0.209 62.980 63.200 -0.018 0.000 0.764 58 S HN 0.447 nan 8.310 nan 0.000 0.514 59 R N 1.136 121.624 120.500 -0.020 0.000 2.334 59 R HA 0.349 4.492 4.340 -0.329 0.000 0.212 59 R C 1.633 177.914 176.300 -0.031 0.000 0.897 59 R CA 0.536 56.624 56.100 -0.019 0.000 1.056 59 R CB -0.747 29.549 30.300 -0.007 0.000 1.046 59 R HN 0.556 nan 8.270 nan 0.000 0.513 60 G N 0.289 109.063 108.800 -0.044 0.000 2.569 60 G HA2 -0.205 3.558 3.960 -0.329 0.000 0.259 60 G HA3 -0.205 3.558 3.960 -0.329 0.000 0.259 60 G C 0.553 175.420 174.900 -0.055 0.000 1.263 60 G CA 0.145 45.205 45.100 -0.066 0.000 0.928 60 G HN 0.624 nan 8.290 nan 0.000 0.572 61 G N -0.441 108.322 108.800 -0.062 0.000 2.556 61 G HA2 -0.038 3.725 3.960 -0.329 0.000 0.283 61 G HA3 -0.038 3.725 3.960 -0.329 0.000 0.283 61 G C 0.379 175.268 174.900 -0.019 0.000 1.177 61 G CA 1.489 46.560 45.100 -0.049 0.000 0.978 61 G HN 1.751 nan 8.290 nan 0.000 0.554 62 R N -0.398 120.090 120.500 -0.021 0.000 2.255 62 R HA 0.595 4.738 4.340 -0.329 0.000 0.326 62 R C -0.460 175.947 176.300 0.177 0.000 0.986 62 R CA -0.488 55.636 56.100 0.041 0.000 0.847 62 R CB 1.273 31.456 30.300 -0.194 0.000 1.111 62 R HN 0.507 nan 8.270 nan 0.000 0.452 63 V N 5.755 125.810 119.914 0.235 0.000 2.581 63 V HA 0.399 4.322 4.120 -0.329 0.000 0.303 63 V C -0.788 175.438 176.094 0.219 0.000 1.041 63 V CA -0.947 61.471 62.300 0.196 0.000 0.907 63 V CB 1.648 33.507 31.823 0.060 0.000 0.994 63 V HN 0.585 nan 8.190 nan 0.000 0.442 64 L N 4.151 125.326 121.223 -0.079 0.000 2.305 64 L HA 0.622 4.765 4.340 -0.329 0.000 0.284 64 L C -0.358 176.479 176.870 -0.054 0.000 1.013 64 L CA 0.029 54.682 54.840 -0.312 0.000 0.819 64 L CB 1.412 42.804 42.059 -1.111 0.000 1.227 64 L HN 0.825 nan 8.230 nan 0.000 0.417 65 E N 4.153 124.397 120.200 0.074 0.000 2.155 65 E HA 0.496 4.649 4.350 -0.329 0.000 0.264 65 E C -1.667 174.923 176.600 -0.017 0.000 0.886 65 E CA -0.736 55.701 56.400 0.060 0.000 0.752 65 E CB 1.577 31.397 29.700 0.200 0.000 1.133 65 E HN 0.523 nan 8.360 nan 0.000 0.414 66 V N 4.137 123.977 119.914 -0.123 0.000 2.348 66 V HA 0.644 4.566 4.120 -0.329 0.000 0.270 66 V C 0.394 176.345 176.094 -0.239 0.000 1.037 66 V CA 0.212 62.408 62.300 -0.173 0.000 0.872 66 V CB 0.690 32.318 31.823 -0.326 0.000 1.002 66 V HN 0.915 nan 8.190 nan 0.000 0.464 67 G N 3.879 112.596 108.800 -0.138 0.000 3.380 67 G HA2 -0.197 3.566 3.960 -0.329 0.000 0.685 67 G HA3 -0.197 3.566 3.960 -0.329 0.000 0.685 67 G C -0.338 174.509 174.900 -0.088 0.000 1.136 67 G CA -0.061 44.936 45.100 -0.172 0.000 1.011 67 G HN 0.671 nan 8.290 nan 0.000 0.471 68 F N 2.734 122.558 119.950 -0.210 0.000 2.219 68 F HA 0.303 4.633 4.527 -0.329 0.000 0.294 68 F C 2.346 177.994 175.800 -0.253 0.000 1.086 68 F CA 2.310 60.157 58.000 -0.255 0.000 1.330 68 F CB 0.048 38.895 39.000 -0.254 0.000 1.047 68 F HN 1.533 nan 8.300 nan 0.000 0.495 69 G N 1.047 109.712 108.800 -0.224 0.000 2.634 69 G HA2 -0.384 3.378 3.960 -0.329 0.000 0.318 69 G HA3 -0.384 3.378 3.960 -0.329 0.000 0.318 69 G C 0.623 175.249 174.900 -0.457 0.000 1.207 69 G CA 0.651 45.573 45.100 -0.296 0.000 0.987 69 G HN 0.245 nan 8.290 nan 0.000 0.547 70 M N 1.817 121.113 119.600 -0.507 0.000 2.404 70 M HA 0.529 4.812 4.480 -0.329 0.000 0.271 70 M C 1.671 177.560 176.300 -0.686 0.000 1.128 70 M CA 0.600 55.608 55.300 -0.486 0.000 0.982 70 M CB -0.550 31.881 32.600 -0.281 0.000 1.445 70 M HN 2.104 nan 8.290 nan 0.000 0.495 71 A N 0.521 122.681 122.820 -1.100 0.000 2.783 71 A HA -0.221 3.901 4.320 -0.329 0.000 0.292 71 A C 1.241 178.552 177.584 -0.455 0.000 1.495 71 A CA 0.884 52.263 52.037 -1.098 0.000 0.787 71 A CB -2.499 15.596 19.000 -1.508 0.000 1.017 71 A HN 0.526 nan 8.150 nan 0.000 0.516 72 I N -1.397 118.978 120.570 -0.326 0.000 2.406 72 I HA -0.091 3.881 4.170 -0.329 0.000 0.249 72 I C 2.605 178.709 176.117 -0.020 0.000 1.122 72 I CA 1.511 62.724 61.300 -0.144 0.000 1.431 72 I CB -0.183 37.698 38.000 -0.198 0.000 1.087 72 I HN 0.558 nan 8.210 nan 0.000 0.424 73 A N 0.312 123.076 122.820 -0.093 0.000 1.903 73 A HA 0.053 4.175 4.320 -0.329 0.000 0.213 73 A C 2.488 180.104 177.584 0.054 0.000 1.185 73 A CA 1.204 53.235 52.037 -0.010 0.000 0.628 73 A CB -0.788 18.156 19.000 -0.095 0.000 0.830 73 A HN 0.348 nan 8.150 nan 0.000 0.446 74 A N -0.354 122.469 122.820 0.006 0.000 1.940 74 A HA -0.103 4.020 4.320 -0.329 0.000 0.219 74 A C 2.392 180.250 177.584 0.457 0.000 1.176 74 A CA 2.149 54.322 52.037 0.226 0.000 0.631 74 A CB -0.793 18.118 19.000 -0.148 0.000 0.814 74 A HN 0.422 nan 8.150 nan 0.000 0.446 75 S N -1.107 114.790 115.700 0.328 0.000 2.428 75 S HA -0.084 4.189 4.470 -0.329 0.000 0.230 75 S C 2.048 176.790 174.600 0.237 0.000 1.014 75 S CA 1.357 59.821 58.200 0.440 0.000 0.957 75 S CB -0.206 63.201 63.200 0.346 0.000 0.784 75 S HN 0.617 nan 8.310 nan 0.000 0.499 76 R N 1.478 122.059 120.500 0.135 0.000 2.193 76 R HA 0.143 4.286 4.340 -0.329 0.000 0.213 76 R C 1.697 178.005 176.300 0.013 0.000 1.055 76 R CA 0.841 56.929 56.100 -0.021 0.000 0.995 76 R CB -0.861 29.374 30.300 -0.108 0.000 0.893 76 R HN 0.237 nan 8.270 nan 0.000 0.459 77 V N 0.737 120.693 119.914 0.070 0.000 2.379 77 V HA -0.165 3.757 4.120 -0.329 0.000 0.245 77 V C 1.977 178.081 176.094 0.017 0.000 1.044 77 V CA 1.594 63.882 62.300 -0.021 0.000 1.036 77 V CB -0.389 31.338 31.823 -0.160 0.000 0.664 77 V HN 0.348 nan 8.190 nan 0.000 0.453 78 Q N -0.373 119.532 119.800 0.175 0.000 2.437 78 Q HA -0.187 3.956 4.340 -0.329 0.000 0.210 78 Q C 1.968 178.096 176.000 0.214 0.000 0.972 78 Q CA 1.052 57.014 55.803 0.265 0.000 0.903 78 Q CB -0.161 28.739 28.738 0.270 0.000 0.967 78 Q HN 0.663 nan 8.270 nan 0.000 0.486 79 Q N -0.673 119.196 119.800 0.116 0.000 2.403 79 Q HA 0.195 4.338 4.340 -0.329 0.000 0.203 79 Q C -0.141 175.895 176.000 0.061 0.000 0.932 79 Q CA -0.166 55.679 55.803 0.069 0.000 0.945 79 Q CB 0.570 29.309 28.738 0.001 0.000 1.045 79 Q HN 0.186 nan 8.270 nan 0.000 0.511 80 A N 0.986 123.838 122.820 0.052 0.000 2.281 80 A HA 0.468 4.591 4.320 -0.329 0.000 0.329 80 A C -2.209 175.338 177.584 -0.061 0.000 1.122 80 A CA -1.584 50.446 52.037 -0.012 0.000 0.850 80 A CB 0.319 19.286 19.000 -0.055 0.000 1.207 80 A HN 0.005 nan 8.150 nan 0.000 0.495 81 P HA 0.075 nan 4.420 nan 0.000 0.286 81 P C -0.131 176.998 177.300 -0.285 0.000 1.577 81 P CA 0.057 63.074 63.100 -0.139 0.000 0.805 81 P CB -0.588 31.074 31.700 -0.063 0.000 1.706 82 I N 1.359 121.655 120.570 -0.456 0.000 3.060 82 I HA -0.054 3.918 4.170 -0.329 0.000 0.285 82 I C 1.963 177.787 176.117 -0.487 0.000 1.190 82 I CA 0.518 61.579 61.300 -0.398 0.000 1.363 82 I CB 0.579 38.398 38.000 -0.302 0.000 1.396 82 I HN 0.018 nan 8.210 nan 0.000 0.607 83 K N 2.132 122.424 120.400 -0.181 0.000 2.367 83 K HA 0.308 4.430 4.320 -0.329 0.000 0.198 83 K C -0.181 176.476 176.600 0.096 0.000 1.132 83 K CA 0.198 56.456 56.287 -0.048 0.000 0.941 83 K CB 0.451 32.942 32.500 -0.014 0.000 1.052 83 K HN 0.580 nan 8.250 nan 0.000 0.507 84 E N 0.137 120.431 120.200 0.157 0.000 2.340 84 E HA 0.208 4.360 4.350 -0.329 0.000 0.273 84 E C -1.777 175.107 176.600 0.473 0.000 0.891 84 E CA -0.722 55.888 56.400 0.349 0.000 0.757 84 E CB 2.239 32.228 29.700 0.482 0.000 1.231 84 E HN 0.261 nan 8.360 nan 0.000 0.439 85 H N 2.115 121.450 119.070 0.442 0.000 2.991 85 H HA 0.243 4.601 4.556 -0.330 0.000 0.304 85 H C -1.458 174.184 175.328 0.524 0.000 1.040 85 H CA -0.864 55.448 56.048 0.439 0.000 1.410 85 H CB 0.680 30.652 29.762 0.350 0.000 1.529 85 H HN 0.357 nan 8.280 nan 0.000 0.509 86 W N 6.746 128.266 121.300 0.367 0.000 2.349 86 W HA 0.336 4.798 4.660 -0.329 0.000 0.309 86 W C -0.438 176.147 176.519 0.110 0.000 1.083 86 W CA -0.975 56.513 57.345 0.238 0.000 1.224 86 W CB 0.547 30.232 29.460 0.375 0.000 1.256 86 W HN 0.466 nan 8.180 nan 0.000 0.461 87 I N 3.136 123.823 120.570 0.196 0.000 2.499 87 I HA 0.592 4.564 4.170 -0.329 0.000 0.288 87 I C -1.187 174.992 176.117 0.103 0.000 1.048 87 I CA -0.944 60.406 61.300 0.083 0.000 1.062 87 I CB 1.112 39.062 38.000 -0.084 0.000 1.238 87 I HN 0.281 nan 8.210 nan 0.000 0.426 88 I N 5.763 126.397 120.570 0.107 0.000 2.365 88 I HA 0.529 4.502 4.170 -0.329 0.000 0.291 88 I C -0.345 175.824 176.117 0.087 0.000 1.004 88 I CA -0.189 61.184 61.300 0.121 0.000 1.311 88 I CB 1.342 39.427 38.000 0.143 0.000 1.401 88 I HN 0.638 nan 8.210 nan 0.000 0.491 89 E N 4.853 125.119 120.200 0.112 0.000 2.278 89 E HA 0.280 4.432 4.350 -0.329 0.000 0.272 89 E C -0.026 176.591 176.600 0.029 0.000 0.890 89 E CA -0.801 55.655 56.400 0.093 0.000 0.770 89 E CB 1.394 31.206 29.700 0.187 0.000 1.212 89 E HN 0.702 nan 8.360 nan 0.000 0.415 90 C N 2.759 122.041 119.300 -0.030 0.000 2.551 90 C HA 0.400 4.662 4.460 -0.329 0.000 0.277 90 C C 0.926 175.893 174.990 -0.039 0.000 1.349 90 C CA -0.258 58.718 59.018 -0.069 0.000 1.750 90 C CB -1.111 26.570 27.740 -0.098 0.000 2.058 90 C HN 0.669 nan 8.230 nan 0.000 0.518 91 N N 1.896 120.602 118.700 0.010 0.000 2.497 91 N HA 0.179 4.721 4.740 -0.329 0.000 0.271 91 N C 0.574 176.130 175.510 0.076 0.000 1.142 91 N CA 0.371 53.447 53.050 0.043 0.000 0.965 91 N CB 0.705 39.233 38.487 0.067 0.000 1.077 91 N HN 0.399 nan 8.380 nan 0.000 0.462 92 D N 2.218 122.650 120.400 0.053 0.000 2.097 92 D HA -0.072 4.371 4.640 -0.329 0.000 0.195 92 D C 1.739 178.107 176.300 0.113 0.000 0.989 92 D CA 1.773 55.818 54.000 0.075 0.000 0.827 92 D CB -0.306 40.515 40.800 0.035 0.000 0.966 92 D HN 0.709 nan 8.370 nan 0.000 0.456 93 G N -0.220 108.628 108.800 0.081 0.000 2.408 93 G HA2 -0.168 3.594 3.960 -0.329 0.000 0.217 93 G HA3 -0.168 3.594 3.960 -0.329 0.000 0.217 93 G C 1.763 176.715 174.900 0.086 0.000 1.150 93 G CA 1.023 46.166 45.100 0.073 0.000 0.776 93 G HN 0.314 nan 8.290 nan 0.000 0.542 94 V N 0.008 119.986 119.914 0.106 0.000 2.488 94 V HA 0.001 3.924 4.120 -0.329 0.000 0.246 94 V C 2.249 178.402 176.094 0.098 0.000 1.046 94 V CA 1.256 63.635 62.300 0.132 0.000 1.053 94 V CB -0.603 31.308 31.823 0.147 0.000 0.679 94 V HN 0.359 nan 8.190 nan 0.000 0.458 95 F N 0.955 120.886 119.950 -0.032 0.000 2.134 95 F HA -0.223 4.106 4.527 -0.330 0.000 0.299 95 F C 2.612 178.359 175.800 -0.089 0.000 1.097 95 F CA 1.843 59.785 58.000 -0.096 0.000 1.264 95 F CB -0.091 38.865 39.000 -0.074 0.000 1.001 95 F HN 0.122 nan 8.300 nan 0.000 0.479 96 Q N -0.302 119.525 119.800 0.045 0.000 2.181 96 Q HA -0.217 3.926 4.340 -0.329 0.000 0.205 96 Q C 2.306 178.257 176.000 -0.081 0.000 0.980 96 Q CA 1.437 57.230 55.803 -0.016 0.000 0.862 96 Q CB -0.218 28.550 28.738 0.049 0.000 0.905 96 Q HN 0.462 nan 8.270 nan 0.000 0.429 97 R N 0.074 120.547 120.500 -0.046 0.000 2.093 97 R HA -0.075 4.068 4.340 -0.329 0.000 0.224 97 R C 2.318 178.576 176.300 -0.070 0.000 1.101 97 R CA 0.642 56.755 56.100 0.020 0.000 0.979 97 R CB -0.221 30.159 30.300 0.133 0.000 0.877 97 R HN 0.179 nan 8.270 nan 0.000 0.441 98 L N 1.499 122.470 121.223 -0.419 0.000 2.083 98 L HA -0.168 3.975 4.340 -0.329 0.000 0.209 98 L C 1.913 178.464 176.870 -0.532 0.000 1.083 98 L CA 1.748 56.001 54.840 -0.978 0.000 0.752 98 L CB -0.355 40.872 42.059 -1.385 0.000 0.899 98 L HN 0.112 nan 8.230 nan 0.000 0.433 99 Q N -0.444 119.029 119.800 -0.545 0.000 2.124 99 Q HA -0.214 3.929 4.340 -0.329 0.000 0.202 99 Q C 2.043 177.942 176.000 -0.168 0.000 0.977 99 Q CA 1.621 57.190 55.803 -0.390 0.000 0.850 99 Q CB -0.482 28.031 28.738 -0.375 0.000 0.901 99 Q HN 0.744 nan 8.270 nan 0.000 0.429 100 N N 0.004 118.650 118.700 -0.090 0.000 2.216 100 N HA -0.166 4.377 4.740 -0.329 0.000 0.183 100 N C 1.627 177.167 175.510 0.049 0.000 1.017 100 N CA 0.798 53.840 53.050 -0.014 0.000 0.861 100 N CB -0.140 38.358 38.487 0.018 0.000 0.986 100 N HN 0.332 nan 8.380 nan 0.000 0.428 101 W N 2.083 123.326 121.300 -0.094 0.000 2.358 101 W HA -0.015 4.450 4.660 -0.326 0.000 0.303 101 W C 2.383 178.867 176.519 -0.057 0.000 1.208 101 W CA 2.191 59.523 57.345 -0.021 0.000 1.274 101 W CB -0.421 29.104 29.460 0.108 0.000 1.138 101 W HN 0.163 nan 8.180 nan 0.000 0.515 102 A N 0.477 123.309 122.820 0.019 0.000 1.903 102 A HA -0.262 3.861 4.320 -0.329 0.000 0.219 102 A C 1.882 179.297 177.584 -0.282 0.000 1.191 102 A CA 2.079 53.991 52.037 -0.208 0.000 0.638 102 A CB -1.236 17.702 19.000 -0.104 0.000 0.823 102 A HN 0.329 nan 8.150 nan 0.000 0.451 103 L N -0.005 121.108 121.223 -0.184 0.000 2.263 103 L HA -0.177 3.965 4.340 -0.329 0.000 0.216 103 L C 2.067 178.825 176.870 -0.186 0.000 1.111 103 L CA 2.227 56.974 54.840 -0.155 0.000 0.773 103 L CB -0.768 41.229 42.059 -0.103 0.000 0.906 103 L HN 0.593 nan 8.230 nan 0.000 0.439 104 K N -1.779 118.464 120.400 -0.260 0.000 2.358 104 K HA 0.143 4.266 4.320 -0.329 0.000 0.197 104 K C 0.284 176.677 176.600 -0.346 0.000 1.025 104 K CA -0.335 55.798 56.287 -0.255 0.000 1.104 104 K CB 0.393 32.769 32.500 -0.208 0.000 0.855 104 K HN 0.142 nan 8.250 nan 0.000 0.531 105 Q N 1.856 121.371 119.800 -0.476 0.000 2.340 105 Q HA 0.113 4.256 4.340 -0.329 0.000 0.249 105 Q C -1.467 174.345 176.000 -0.313 0.000 0.957 105 Q CA -2.050 53.458 55.803 -0.491 0.000 0.882 105 Q CB 0.613 28.942 28.738 -0.682 0.000 1.235 105 Q HN -0.008 nan 8.270 nan 0.000 0.439 106 P HA -0.090 nan 4.420 nan 0.000 0.217 106 P C -0.482 176.533 177.300 -0.475 0.000 1.151 106 P CA 1.223 64.067 63.100 -0.427 0.000 0.828 106 P CB 0.356 31.716 31.700 -0.568 0.000 0.788 107 H N -0.571 118.481 119.070 -0.030 0.000 2.492 107 H HA 0.288 4.647 4.556 -0.329 0.000 0.345 107 H C 0.431 175.779 175.328 0.035 0.000 1.136 107 H CA -0.996 55.063 56.048 0.019 0.000 1.202 107 H CB 1.369 31.163 29.762 0.053 0.000 1.524 107 H HN -0.162 nan 8.280 nan 0.000 0.506 108 K N 2.939 123.437 120.400 0.162 0.000 2.437 108 K HA 0.032 4.155 4.320 -0.329 0.000 0.277 108 K C -0.470 176.219 176.600 0.149 0.000 1.073 108 K CA -0.033 56.315 56.287 0.101 0.000 1.105 108 K CB 0.007 32.564 32.500 0.095 0.000 0.881 108 K HN 0.438 nan 8.250 nan 0.000 0.475 109 V N 3.298 123.251 119.914 0.066 0.000 2.581 109 V HA 0.586 4.509 4.120 -0.329 0.000 0.303 109 V C -0.818 175.226 176.094 -0.082 0.000 1.041 109 V CA -0.766 61.583 62.300 0.082 0.000 0.907 109 V CB 1.708 33.590 31.823 0.097 0.000 0.994 109 V HN 0.516 nan 8.190 nan 0.000 0.442 110 V N 5.436 125.233 119.914 -0.194 0.000 2.349 110 V HA 0.759 4.682 4.120 -0.329 0.000 0.284 110 V C -2.768 173.207 176.094 -0.197 0.000 1.014 110 V CA -2.009 60.081 62.300 -0.350 0.000 0.826 110 V CB 1.454 32.767 31.823 -0.850 0.000 1.009 110 V HN 0.927 nan 8.190 nan 0.000 0.431 111 P HA 0.484 nan 4.420 nan 0.000 0.280 111 P C -1.199 176.230 177.300 0.216 0.000 1.244 111 P CA -0.272 62.832 63.100 0.006 0.000 0.784 111 P CB 1.134 32.689 31.700 -0.242 0.000 0.913 112 L N 3.166 124.560 121.223 0.285 0.000 2.343 112 L HA 0.437 4.580 4.340 -0.329 0.000 0.278 112 L C 0.486 177.413 176.870 0.094 0.000 0.996 112 L CA -0.461 54.485 54.840 0.177 0.000 0.831 112 L CB 1.304 43.460 42.059 0.162 0.000 1.232 112 L HN 0.296 nan 8.230 nan 0.000 0.413 113 K N 2.284 122.484 120.400 -0.334 0.000 2.172 113 K HA 0.750 4.872 4.320 -0.329 0.000 0.276 113 K C 0.079 176.475 176.600 -0.339 0.000 1.013 113 K CA 0.181 56.015 56.287 -0.754 0.000 0.913 113 K CB 1.004 32.534 32.500 -1.616 0.000 1.055 113 K HN 0.784 nan 8.250 nan 0.000 0.461 114 G N 2.168 110.829 108.800 -0.231 0.000 2.347 114 G HA2 -0.014 3.748 3.960 -0.329 0.000 0.341 114 G HA3 -0.014 3.748 3.960 -0.329 0.000 0.341 114 G C -1.471 173.373 174.900 -0.094 0.000 1.287 114 G CA -1.048 43.964 45.100 -0.146 0.000 0.984 114 G HN 0.538 nan 8.290 nan 0.000 0.526 115 L N 1.507 122.662 121.223 -0.114 0.000 2.371 115 L HA 0.272 4.415 4.340 -0.329 0.000 0.272 115 L C 2.151 178.954 176.870 -0.112 0.000 1.124 115 L CA -0.708 54.031 54.840 -0.169 0.000 0.816 115 L CB 0.822 42.724 42.059 -0.260 0.000 1.129 115 L HN 0.871 nan 8.230 nan 0.000 0.448 116 W N 1.525 122.828 121.300 0.005 0.000 2.364 116 W HA -0.149 4.311 4.660 -0.334 0.000 0.281 116 W C 0.911 177.459 176.519 0.048 0.000 1.219 116 W CA 0.618 57.990 57.345 0.045 0.000 1.220 116 W CB -0.430 29.106 29.460 0.125 0.000 1.127 116 W HN 0.630 nan 8.180 nan 0.000 0.556 117 E N 1.071 120.889 120.200 -0.638 0.000 2.204 117 E HA -0.167 3.986 4.350 -0.329 0.000 0.195 117 E C 1.784 178.314 176.600 -0.117 0.000 0.990 117 E CA 1.895 57.976 56.400 -0.532 0.000 0.821 117 E CB -0.214 29.051 29.700 -0.725 0.000 0.750 117 E HN 0.472 nan 8.360 nan 0.000 0.477 118 E N -0.987 119.150 120.200 -0.106 0.000 2.330 118 E HA 0.037 4.190 4.350 -0.329 0.000 0.200 118 E C 1.707 178.312 176.600 0.009 0.000 0.922 118 E CA 0.149 56.527 56.400 -0.037 0.000 0.935 118 E CB 0.602 30.263 29.700 -0.066 0.000 0.917 118 E HN 0.012 nan 8.360 nan 0.000 0.491 119 V N 1.119 121.048 119.914 0.026 0.000 2.379 119 V HA -0.082 3.841 4.120 -0.329 0.000 0.243 119 V C 2.292 178.433 176.094 0.078 0.000 1.035 119 V CA 1.606 63.942 62.300 0.061 0.000 1.035 119 V CB -0.426 31.448 31.823 0.084 0.000 0.673 119 V HN 0.271 nan 8.190 nan 0.000 0.457 120 A N 0.927 123.773 122.820 0.043 0.000 1.948 120 A HA -0.142 3.981 4.320 -0.329 0.000 0.220 120 A C 0.416 177.938 177.584 -0.103 0.000 1.177 120 A CA 2.123 54.080 52.037 -0.133 0.000 0.636 120 A CB -1.923 16.735 19.000 -0.571 0.000 0.815 120 A HN 0.537 nan 8.150 nan 0.000 0.449 121 P HA -0.121 nan 4.420 nan 0.000 0.223 121 P C 1.463 178.842 177.300 0.132 0.000 1.144 121 P CA 1.799 65.031 63.100 0.220 0.000 0.783 121 P CB -0.280 31.554 31.700 0.222 0.000 0.771 122 T N -4.625 109.988 114.554 0.098 0.000 3.081 122 T HA 0.076 4.229 4.350 -0.329 0.000 0.255 122 T C 0.654 175.407 174.700 0.089 0.000 1.113 122 T CA 0.118 62.270 62.100 0.086 0.000 1.082 122 T CB -0.509 68.408 68.868 0.082 0.000 0.939 122 T HN -0.213 nan 8.240 nan 0.000 0.506 123 L N 3.459 124.751 121.223 0.115 0.000 2.371 123 L HA 0.499 4.642 4.340 -0.329 0.000 0.272 123 L C -2.021 174.857 176.870 0.014 0.000 1.124 123 L CA -2.506 52.393 54.840 0.097 0.000 0.816 123 L CB 0.628 42.838 42.059 0.252 0.000 1.129 123 L HN 0.120 nan 8.230 nan 0.000 0.448 124 P HA 0.191 nan 4.420 nan 0.000 0.281 124 P C -0.926 176.337 177.300 -0.061 0.000 1.249 124 P CA -0.691 62.327 63.100 -0.136 0.000 0.810 124 P CB 0.774 32.323 31.700 -0.252 0.000 1.008 125 D N 0.595 120.985 120.400 -0.016 0.000 2.390 125 D HA 0.236 4.679 4.640 -0.329 0.000 0.236 125 D C 1.295 177.585 176.300 -0.017 0.000 1.189 125 D CA 1.321 55.318 54.000 -0.006 0.000 0.887 125 D CB -0.338 40.450 40.800 -0.021 0.000 1.198 125 D HN 0.649 nan 8.370 nan 0.000 0.444 126 G N 0.743 109.524 108.800 -0.031 0.000 2.441 126 G HA2 -0.346 3.416 3.960 -0.329 0.000 0.298 126 G HA3 -0.346 3.416 3.960 -0.329 0.000 0.298 126 G C 0.619 175.461 174.900 -0.096 0.000 0.949 126 G CA 1.028 46.093 45.100 -0.059 0.000 1.072 126 G HN 0.684 nan 8.290 nan 0.000 0.512 127 H N -1.245 117.638 119.070 -0.311 0.000 2.582 127 H HA 0.445 4.803 4.556 -0.329 0.000 0.269 127 H C 0.624 175.389 175.328 -0.937 0.000 0.962 127 H CA 0.313 55.951 56.048 -0.685 0.000 1.230 127 H CB 0.258 29.421 29.762 -0.998 0.000 1.445 127 H HN 0.387 nan 8.280 nan 0.000 0.528 128 F N -0.263 119.611 119.950 -0.127 0.000 2.522 128 F HA 0.250 4.581 4.527 -0.326 0.000 0.324 128 F C 1.072 176.818 175.800 -0.091 0.000 1.077 128 F CA -0.947 56.966 58.000 -0.144 0.000 0.944 128 F CB 1.600 40.553 39.000 -0.079 0.000 1.175 128 F HN -0.027 nan 8.300 nan 0.000 0.468 129 D N 1.075 121.529 120.400 0.091 0.000 2.240 129 D HA 0.143 4.586 4.640 -0.329 0.000 0.206 129 D C 0.688 177.033 176.300 0.075 0.000 0.963 129 D CA 0.745 54.769 54.000 0.041 0.000 0.863 129 D CB 0.622 41.422 40.800 -0.000 0.000 0.973 129 D HN 0.646 nan 8.370 nan 0.000 0.501 130 G N 0.291 109.160 108.800 0.115 0.000 2.706 130 G HA2 0.597 4.360 3.960 -0.329 0.000 0.297 130 G HA3 0.597 4.360 3.960 -0.329 0.000 0.297 130 G C -1.369 173.587 174.900 0.093 0.000 1.403 130 G CA -0.512 44.642 45.100 0.091 0.000 0.954 130 G HN -0.030 nan 8.290 nan 0.000 0.500 131 I N 1.099 121.725 120.570 0.093 0.000 2.533 131 I HA 0.384 4.357 4.170 -0.329 0.000 0.290 131 I C -1.218 174.957 176.117 0.097 0.000 1.056 131 I CA -0.932 60.416 61.300 0.080 0.000 1.057 131 I CB 2.417 40.520 38.000 0.172 0.000 1.240 131 I HN 0.334 nan 8.210 nan 0.000 0.423 132 L N 8.018 129.272 121.223 0.052 0.000 2.353 132 L HA 0.413 4.556 4.340 -0.329 0.000 0.270 132 L C -1.710 175.155 176.870 -0.007 0.000 1.003 132 L CA -0.413 54.451 54.840 0.040 0.000 0.862 132 L CB 0.806 42.871 42.059 0.010 0.000 1.221 132 L HN 0.484 nan 8.230 nan 0.000 0.430 133 Y N 4.312 124.528 120.300 -0.140 0.000 2.504 133 Y HA 0.535 4.883 4.550 -0.337 0.000 0.339 133 Y C -0.727 175.059 175.900 -0.190 0.000 0.974 133 Y CA -0.192 57.719 58.100 -0.316 0.000 1.232 133 Y CB 0.806 38.958 38.460 -0.514 0.000 1.108 133 Y HN 0.721 nan 8.280 nan 0.000 0.509 134 D N 4.731 124.798 120.400 -0.555 0.000 2.378 134 D HA 0.250 4.692 4.640 -0.329 0.000 0.265 134 D C -0.914 175.036 176.300 -0.583 0.000 1.229 134 D CA 0.034 53.747 54.000 -0.478 0.000 0.914 134 D CB 0.960 41.578 40.800 -0.304 0.000 1.140 134 D HN 0.513 nan 8.370 nan 0.000 0.516 135 T N 1.307 115.401 114.554 -0.768 0.000 2.927 135 T HA 0.562 4.715 4.350 -0.329 0.000 0.286 135 T C -0.862 173.580 174.700 -0.430 0.000 1.040 135 T CA -0.574 61.133 62.100 -0.654 0.000 1.010 135 T CB 0.787 69.200 68.868 -0.758 0.000 1.177 135 T HN 0.243 nan 8.240 nan 0.000 0.546 136 Y N -0.372 119.688 120.300 -0.400 0.000 2.528 136 Y HA 0.801 5.150 4.550 -0.334 0.000 0.335 136 Y C -2.789 172.696 175.900 -0.691 0.000 1.093 136 Y CA -3.080 54.742 58.100 -0.465 0.000 1.134 136 Y CB 0.290 38.542 38.460 -0.347 0.000 1.253 136 Y HN 0.331 nan 8.280 nan 0.000 0.478 137 P HA 0.124 nan 4.420 nan 0.000 0.276 137 P C -0.500 176.740 177.300 -0.100 0.000 1.252 137 P CA -0.278 62.529 63.100 -0.489 0.000 0.802 137 P CB 1.409 32.707 31.700 -0.671 0.000 1.035 138 L N -0.555 120.698 121.223 0.050 0.000 3.468 138 L HA 0.209 4.352 4.340 -0.329 0.000 0.181 138 L C 0.882 177.894 176.870 0.235 0.000 1.344 138 L CA 0.784 55.708 54.840 0.140 0.000 1.236 138 L CB -2.027 40.090 42.059 0.097 0.000 1.635 138 L HN 0.339 nan 8.230 nan 0.000 0.759 139 S N 1.642 117.453 115.700 0.185 0.000 2.563 139 S HA -0.022 4.251 4.470 -0.329 0.000 0.284 139 S C 1.035 175.799 174.600 0.274 0.000 1.331 139 S CA -0.227 58.079 58.200 0.178 0.000 1.047 139 S CB 0.274 63.552 63.200 0.131 0.000 0.859 139 S HN 0.467 nan 8.310 nan 0.000 0.514 140 E N 1.417 121.721 120.200 0.173 0.000 2.463 140 E HA -0.205 3.948 4.350 -0.329 0.000 0.201 140 E C 0.706 177.430 176.600 0.207 0.000 1.045 140 E CA 0.990 57.463 56.400 0.122 0.000 0.872 140 E CB -0.236 29.423 29.700 -0.069 0.000 0.797 140 E HN 0.887 nan 8.360 nan 0.000 0.538 141 E N 1.325 121.646 120.200 0.202 0.000 2.479 141 E HA -0.029 4.124 4.350 -0.329 0.000 0.193 141 E C 1.075 177.824 176.600 0.248 0.000 1.049 141 E CA 0.948 57.468 56.400 0.199 0.000 0.870 141 E CB 0.189 29.974 29.700 0.141 0.000 0.944 141 E HN 0.348 nan 8.360 nan 0.000 0.492 142 T N -4.003 110.729 114.554 0.296 0.000 3.231 142 T HA 0.077 4.230 4.350 -0.329 0.000 0.292 142 T C 0.906 175.814 174.700 0.346 0.000 1.001 142 T CA -0.704 61.576 62.100 0.299 0.000 0.920 142 T CB -0.596 68.437 68.868 0.276 0.000 1.140 142 T HN 0.208 nan 8.240 nan 0.000 0.525 143 W N 2.375 123.756 121.300 0.134 0.000 2.302 143 W HA -0.228 4.187 4.660 -0.409 0.000 0.320 143 W C 1.377 177.873 176.519 -0.038 0.000 1.241 143 W CA 1.475 58.837 57.345 0.029 0.000 1.264 143 W CB -0.181 29.230 29.460 -0.081 0.000 1.154 143 W HN 0.483 nan 8.180 nan 0.000 0.483 144 H N -1.702 117.553 119.070 0.308 0.000 2.551 144 H HA 0.059 4.799 4.556 0.306 0.000 0.271 144 H C 1.622 176.944 175.328 -0.010 0.000 0.984 144 H CA 1.594 57.740 56.048 0.164 0.000 1.164 144 H CB 0.232 30.161 29.762 0.278 0.000 1.437 144 H HN 0.165 nan 8.280 nan 0.000 0.550 145 T N -2.829 111.768 114.554 0.071 0.000 3.058 145 T HA -0.052 4.101 4.350 -0.329 0.000 0.278 145 T C 1.535 176.117 174.700 -0.197 0.000 0.974 145 T CA -0.111 61.920 62.100 -0.114 0.000 0.893 145 T CB -0.386 68.662 68.868 0.301 0.000 1.138 145 T HN 0.423 nan 8.240 nan 0.000 0.529 146 H N 2.284 121.338 119.070 -0.027 0.000 2.460 146 H HA -0.149 4.211 4.556 -0.328 0.000 0.297 146 H C 2.166 177.518 175.328 0.040 0.000 1.103 146 H CA 1.909 58.020 56.048 0.106 0.000 1.292 146 H CB -0.377 29.492 29.762 0.178 0.000 1.376 146 H HN 0.512 nan 8.280 nan 0.000 0.531 147 Q N 0.811 120.263 119.800 -0.581 0.000 2.172 147 Q HA -0.134 4.009 4.340 -0.329 0.000 0.200 147 Q C 1.737 177.445 176.000 -0.488 0.000 0.964 147 Q CA 1.269 56.701 55.803 -0.617 0.000 0.855 147 Q CB -0.732 27.578 28.738 -0.712 0.000 0.918 147 Q HN 0.655 nan 8.270 nan 0.000 0.444 148 F N 1.770 121.608 119.950 -0.187 0.000 2.365 148 F HA -0.054 4.262 4.527 -0.351 0.000 0.300 148 F C 1.994 177.741 175.800 -0.088 0.000 1.090 148 F CA 0.311 58.228 58.000 -0.138 0.000 1.408 148 F CB -0.088 38.874 39.000 -0.064 0.000 1.060 148 F HN 0.138 nan 8.300 nan 0.000 0.534 149 N N 0.390 119.180 118.700 0.151 0.000 2.207 149 N HA -0.151 4.392 4.740 -0.329 0.000 0.182 149 N C 1.706 177.266 175.510 0.083 0.000 1.020 149 N CA 0.976 54.152 53.050 0.210 0.000 0.858 149 N CB -0.704 38.035 38.487 0.420 0.000 0.991 149 N HN 0.259 nan 8.380 nan 0.000 0.427 150 F N 1.939 121.641 119.950 -0.414 0.000 2.113 150 F HA 0.016 4.344 4.527 -0.332 0.000 0.297 150 F C 2.106 177.640 175.800 -0.444 0.000 1.103 150 F CA 0.991 58.435 58.000 -0.928 0.000 1.248 150 F CB -0.322 37.538 39.000 -1.899 0.000 0.999 150 F HN -0.124 nan 8.300 nan 0.000 0.475 151 I N 0.474 120.812 120.570 -0.387 0.000 2.179 151 I HA -0.307 3.666 4.170 -0.329 0.000 0.242 151 I C 2.385 178.390 176.117 -0.187 0.000 1.088 151 I CA 1.635 62.793 61.300 -0.236 0.000 1.357 151 I CB -0.486 37.494 38.000 -0.033 0.000 1.051 151 I HN 0.094 nan 8.210 nan 0.000 0.409 152 K N -0.067 120.249 120.400 -0.140 0.000 2.057 152 K HA -0.102 4.021 4.320 -0.329 0.000 0.206 152 K C 2.049 178.527 176.600 -0.203 0.000 1.050 152 K CA 1.806 58.002 56.287 -0.152 0.000 0.935 152 K CB -0.153 32.291 32.500 -0.095 0.000 0.715 152 K HN 0.298 nan 8.250 nan 0.000 0.439 153 T N -0.656 113.737 114.554 -0.269 0.000 2.978 153 T HA -0.016 4.137 4.350 -0.329 0.000 0.262 153 T C 1.075 175.350 174.700 -0.709 0.000 1.063 153 T CA 1.157 62.991 62.100 -0.444 0.000 1.140 153 T CB -0.040 68.557 68.868 -0.452 0.000 0.886 153 T HN 0.340 nan 8.240 nan 0.000 0.470 154 H N -0.143 118.697 119.070 -0.385 0.000 2.258 154 H HA 0.551 4.908 4.556 -0.330 0.000 0.250 154 H C 2.443 177.479 175.328 -0.486 0.000 0.908 154 H CA 0.288 56.058 56.048 -0.463 0.000 1.096 154 H CB -0.346 29.055 29.762 -0.602 0.000 1.422 154 H HN 0.224 nan 8.280 nan 0.000 0.469 155 A N 1.440 123.852 122.820 -0.681 0.000 1.896 155 A HA -0.288 3.834 4.320 -0.329 0.000 0.220 155 A C 2.062 179.698 177.584 0.086 0.000 1.206 155 A CA 2.161 54.066 52.037 -0.220 0.000 0.647 155 A CB -1.214 17.766 19.000 -0.034 0.000 0.828 155 A HN 0.425 nan 8.150 nan 0.000 0.455 156 F N 1.181 121.055 119.950 -0.126 0.000 2.011 156 F HA -0.314 4.017 4.527 -0.328 0.000 0.296 156 F C 2.793 178.514 175.800 -0.132 0.000 1.144 156 F CA 2.576 60.420 58.000 -0.260 0.000 1.185 156 F CB -0.277 38.419 39.000 -0.507 0.000 0.961 156 F HN 0.357 nan 8.300 nan 0.000 0.485 157 R N 0.109 120.565 120.500 -0.074 0.000 2.103 157 R HA -0.214 3.929 4.340 -0.329 0.000 0.242 157 R C 1.788 178.042 176.300 -0.076 0.000 1.142 157 R CA 1.901 57.932 56.100 -0.116 0.000 0.960 157 R CB -1.262 29.030 30.300 -0.014 0.000 0.858 157 R HN 0.319 nan 8.270 nan 0.000 0.439 158 L N 1.187 122.421 121.223 0.018 0.000 2.465 158 L HA 0.153 4.296 4.340 -0.329 0.000 0.224 158 L C 0.800 177.763 176.870 0.154 0.000 1.145 158 L CA 0.850 55.776 54.840 0.143 0.000 0.834 158 L CB -0.504 41.722 42.059 0.278 0.000 0.944 158 L HN 0.179 nan 8.230 nan 0.000 0.451 159 L N 0.124 121.379 121.223 0.054 0.000 2.326 159 L HA 0.175 4.318 4.340 -0.329 0.000 0.278 159 L C 0.661 177.511 176.870 -0.032 0.000 1.092 159 L CA -0.258 54.618 54.840 0.059 0.000 0.810 159 L CB 0.786 42.906 42.059 0.102 0.000 1.153 159 L HN -0.004 nan 8.230 nan 0.000 0.439 160 K N 3.653 124.040 120.400 -0.022 0.000 2.202 160 K HA 0.256 4.378 4.320 -0.329 0.000 0.264 160 K C -2.293 174.275 176.600 -0.053 0.000 1.010 160 K CA -1.655 54.595 56.287 -0.062 0.000 0.940 160 K CB 0.376 32.832 32.500 -0.072 0.000 0.983 160 K HN 0.247 nan 8.250 nan 0.000 0.475 161 P HA -0.113 nan 4.420 nan 0.000 0.262 161 P C 0.548 177.820 177.300 -0.048 0.000 1.182 161 P CA 1.061 64.114 63.100 -0.079 0.000 0.761 161 P CB 0.387 32.020 31.700 -0.111 0.000 0.795 162 G N 1.962 110.751 108.800 -0.019 0.000 2.205 162 G HA2 -0.197 3.566 3.960 -0.329 0.000 0.261 162 G HA3 -0.197 3.566 3.960 -0.329 0.000 0.261 162 G C 0.689 175.600 174.900 0.018 0.000 0.980 162 G CA -0.098 45.001 45.100 -0.001 0.000 0.632 162 G HN 0.895 nan 8.290 nan 0.000 0.533 163 G N -0.394 108.421 108.800 0.026 0.000 2.614 163 G HA2 0.482 4.245 3.960 -0.329 0.000 0.239 163 G HA3 0.482 4.245 3.960 -0.329 0.000 0.239 163 G C -0.161 174.778 174.900 0.066 0.000 1.240 163 G CA 0.388 45.515 45.100 0.045 0.000 0.842 163 G HN 1.132 nan 8.290 nan 0.000 0.584 164 I N 0.385 120.991 120.570 0.060 0.000 2.474 164 I HA 0.609 4.582 4.170 -0.329 0.000 0.294 164 I C -0.911 175.249 176.117 0.072 0.000 1.005 164 I CA -1.105 60.224 61.300 0.048 0.000 1.113 164 I CB 1.904 39.919 38.000 0.024 0.000 1.289 164 I HN 0.402 nan 8.210 nan 0.000 0.436 165 L N 7.320 128.577 121.223 0.056 0.000 2.341 165 L HA 0.736 4.879 4.340 -0.329 0.000 0.278 165 L C -0.761 176.190 176.870 0.136 0.000 1.005 165 L CA 0.300 55.209 54.840 0.116 0.000 0.818 165 L CB 1.835 43.974 42.059 0.133 0.000 1.259 165 L HN 0.691 nan 8.230 nan 0.000 0.418 166 T N 3.641 118.303 114.554 0.180 0.000 2.896 166 T HA 0.813 4.966 4.350 -0.329 0.000 0.297 166 T C -1.448 173.425 174.700 0.287 0.000 1.108 166 T CA -0.038 62.160 62.100 0.164 0.000 1.004 166 T CB 0.975 69.865 68.868 0.036 0.000 1.159 166 T HN 0.762 nan 8.240 nan 0.000 0.499 167 Y N -0.222 120.164 120.300 0.143 0.000 2.852 167 Y HA 0.673 5.017 4.550 -0.343 0.000 0.350 167 Y C -1.280 174.713 175.900 0.155 0.000 1.272 167 Y CA -1.377 56.802 58.100 0.132 0.000 1.086 167 Y CB 0.217 38.805 38.460 0.213 0.000 1.408 167 Y HN 1.029 nan 8.280 nan 0.000 0.447 168 C N 0.789 120.137 119.300 0.080 0.000 3.312 168 C HA 0.738 5.001 4.460 -0.329 0.000 0.332 168 C C -1.849 172.842 174.990 -0.498 0.000 1.340 168 C CA -0.684 58.103 59.018 -0.385 0.000 1.265 168 C CB 1.726 29.347 27.740 -0.197 0.000 1.563 168 C HN 1.094 nan 8.230 nan 0.000 0.471 169 N N 1.351 119.312 118.700 -1.231 0.000 2.722 169 N HA 0.301 4.844 4.740 -0.329 0.000 0.242 169 N C 0.255 175.224 175.510 -0.902 0.000 1.398 169 N CA -0.421 52.111 53.050 -0.863 0.000 0.755 169 N CB 0.731 38.766 38.487 -0.753 0.000 1.268 169 N HN 0.697 nan 8.380 nan 0.000 0.522 170 L N 0.838 121.798 121.223 -0.438 0.000 2.083 170 L HA -0.032 4.110 4.340 -0.329 0.000 0.209 170 L C 2.125 179.151 176.870 0.260 0.000 1.083 170 L CA 1.681 56.522 54.840 0.002 0.000 0.752 170 L CB -1.135 40.990 42.059 0.110 0.000 0.899 170 L HN 0.405 nan 8.230 nan 0.000 0.433 171 T N -1.727 112.846 114.554 0.032 0.000 2.759 171 T HA -0.204 3.949 4.350 -0.329 0.000 0.269 171 T C 2.164 176.974 174.700 0.183 0.000 1.042 171 T CA 1.694 63.853 62.100 0.100 0.000 1.140 171 T CB -0.224 68.514 68.868 -0.217 0.000 0.864 171 T HN 0.370 nan 8.240 nan 0.000 0.455 172 S N -0.477 115.241 115.700 0.031 0.000 2.362 172 S HA -0.071 4.201 4.470 -0.329 0.000 0.221 172 S C 1.749 176.700 174.600 0.584 0.000 1.032 172 S CA 0.706 59.058 58.200 0.254 0.000 0.973 172 S CB -0.422 62.879 63.200 0.168 0.000 0.849 172 S HN 0.602 nan 8.310 nan 0.000 0.465 173 W N 1.861 123.340 121.300 0.299 0.000 2.402 173 W HA 0.256 4.664 4.660 -0.420 0.000 0.286 173 W C 2.659 179.306 176.519 0.214 0.000 1.221 173 W CA 0.263 57.767 57.345 0.265 0.000 1.257 173 W CB -1.666 27.973 29.460 0.299 0.000 1.120 173 W HN 0.483 nan 8.180 nan 0.000 0.551 174 G N 0.070 109.201 108.800 0.552 0.000 2.432 174 G HA2 -0.290 3.473 3.960 -0.329 0.000 0.219 174 G HA3 -0.290 3.473 3.960 -0.329 0.000 0.219 174 G C 1.479 176.482 174.900 0.172 0.000 1.135 174 G CA 1.200 46.445 45.100 0.242 0.000 0.767 174 G HN 0.402 nan 8.290 nan 0.000 0.550 175 E N -0.137 120.250 120.200 0.312 0.000 2.122 175 E HA 0.043 4.196 4.350 -0.329 0.000 0.190 175 E C 2.448 179.189 176.600 0.236 0.000 0.977 175 E CA 0.115 56.685 56.400 0.285 0.000 0.820 175 E CB -0.122 29.823 29.700 0.407 0.000 0.770 175 E HN 0.445 nan 8.360 nan 0.000 0.462 176 L N 0.334 121.731 121.223 0.290 0.000 2.156 176 L HA -0.084 4.059 4.340 -0.329 0.000 0.208 176 L C 2.336 179.318 176.870 0.187 0.000 1.095 176 L CA 0.465 55.462 54.840 0.261 0.000 0.770 176 L CB -0.177 42.085 42.059 0.338 0.000 0.914 176 L HN 0.243 nan 8.230 nan 0.000 0.439 177 M N -0.625 119.008 119.600 0.055 0.000 2.595 177 M HA -0.063 4.220 4.480 -0.329 0.000 0.248 177 M C 1.901 178.192 176.300 -0.016 0.000 1.119 177 M CA 1.060 56.281 55.300 -0.133 0.000 1.079 177 M CB -0.568 31.755 32.600 -0.461 0.000 1.472 177 M HN 0.075 nan 8.290 nan 0.000 0.501 178 K N -0.178 120.241 120.400 0.033 0.000 2.021 178 K HA -0.039 4.084 4.320 -0.329 0.000 0.205 178 K C 2.266 178.890 176.600 0.040 0.000 1.047 178 K CA 1.594 57.909 56.287 0.046 0.000 0.943 178 K CB 0.163 32.695 32.500 0.055 0.000 0.725 178 K HN 0.183 nan 8.250 nan 0.000 0.439 179 S N -0.983 114.730 115.700 0.022 0.000 2.807 179 S HA 0.130 4.403 4.470 -0.329 0.000 0.247 179 S C 1.655 176.210 174.600 -0.074 0.000 1.078 179 S CA -0.205 57.988 58.200 -0.012 0.000 0.867 179 S CB -0.126 63.068 63.200 -0.011 0.000 0.797 179 S HN 0.068 nan 8.310 nan 0.000 0.515 180 K N -0.035 120.290 120.400 -0.126 0.000 2.020 180 K HA -0.030 4.093 4.320 -0.329 0.000 0.212 180 K C -0.243 176.006 176.600 -0.585 0.000 1.050 180 K CA 1.261 57.317 56.287 -0.386 0.000 0.929 180 K CB -0.184 32.042 32.500 -0.457 0.000 0.714 180 K HN 0.481 nan 8.250 nan 0.000 0.443 181 Y N -1.252 119.015 120.300 -0.055 0.000 2.562 181 Y HA 0.130 4.433 4.550 -0.412 0.000 0.343 181 Y C 1.137 176.994 175.900 -0.071 0.000 1.025 181 Y CA -0.709 57.346 58.100 -0.075 0.000 1.082 181 Y CB 1.950 40.334 38.460 -0.126 0.000 1.264 181 Y HN -0.012 nan 8.280 nan 0.000 0.478 182 T N -3.999 110.641 114.554 0.143 0.000 3.043 182 T HA 0.136 4.289 4.350 -0.329 0.000 0.272 182 T C -0.422 174.408 174.700 0.216 0.000 0.990 182 T CA -0.099 62.113 62.100 0.186 0.000 0.897 182 T CB 0.286 69.242 68.868 0.147 0.000 1.111 182 T HN 0.605 nan 8.240 nan 0.000 0.529 183 D N 0.807 121.275 120.400 0.113 0.000 2.469 183 D HA 0.276 4.719 4.640 -0.329 0.000 0.251 183 D C 0.683 176.941 176.300 -0.070 0.000 1.173 183 D CA -0.543 53.508 54.000 0.084 0.000 0.882 183 D CB 1.847 42.693 40.800 0.076 0.000 1.129 183 D HN 0.123 nan 8.370 nan 0.000 0.549 184 I N 3.290 123.781 120.570 -0.131 0.000 2.423 184 I HA -0.261 3.712 4.170 -0.329 0.000 0.254 184 I C 2.082 178.076 176.117 -0.205 0.000 1.151 184 I CA 1.704 62.844 61.300 -0.267 0.000 1.421 184 I CB 0.310 38.209 38.000 -0.169 0.000 1.079 184 I HN 0.483 nan 8.210 nan 0.000 0.431 185 T N -2.223 112.262 114.554 -0.115 0.000 3.067 185 T HA 0.173 4.326 4.350 -0.329 0.000 0.261 185 T C 1.770 176.421 174.700 -0.081 0.000 1.110 185 T CA 0.550 62.591 62.100 -0.099 0.000 1.113 185 T CB -0.124 68.699 68.868 -0.075 0.000 0.917 185 T HN 0.313 nan 8.240 nan 0.000 0.499 186 A N 1.727 124.481 122.820 -0.110 0.000 1.970 186 A HA 0.283 4.405 4.320 -0.329 0.000 0.216 186 A C 2.352 179.723 177.584 -0.356 0.000 1.170 186 A CA 1.083 53.059 52.037 -0.102 0.000 0.645 186 A CB -0.609 18.404 19.000 0.022 0.000 0.816 186 A HN 0.457 nan 8.150 nan 0.000 0.447 187 M N -1.264 117.935 119.600 -0.668 0.000 2.099 187 M HA -0.089 4.194 4.480 -0.329 0.000 0.262 187 M C 2.017 177.939 176.300 -0.630 0.000 1.067 187 M CA 1.844 56.388 55.300 -1.261 0.000 1.124 187 M CB -0.703 31.292 32.600 -1.008 0.000 1.353 187 M HN 0.409 nan 8.290 nan 0.000 0.410 188 F N 1.478 121.107 119.950 -0.535 0.000 2.126 188 F HA -0.257 4.079 4.527 -0.319 0.000 0.299 188 F C 2.270 177.942 175.800 -0.213 0.000 1.096 188 F CA 2.397 60.169 58.000 -0.380 0.000 1.255 188 F CB -0.321 38.467 39.000 -0.355 0.000 0.997 188 F HN 0.297 nan 8.300 nan 0.000 0.479 189 E N 0.198 120.416 120.200 0.031 0.000 2.072 189 E HA -0.181 3.972 4.350 -0.329 0.000 0.191 189 E C 2.178 178.739 176.600 -0.065 0.000 0.985 189 E CA 1.578 57.990 56.400 0.020 0.000 0.801 189 E CB -0.270 29.447 29.700 0.029 0.000 0.750 189 E HN 0.458 nan 8.360 nan 0.000 0.452 190 E N -0.989 119.145 120.200 -0.110 0.000 2.072 190 E HA -0.104 4.048 4.350 -0.329 0.000 0.190 190 E C 1.961 178.521 176.600 -0.065 0.000 0.982 190 E CA 1.724 58.094 56.400 -0.051 0.000 0.803 190 E CB 0.082 29.810 29.700 0.048 0.000 0.755 190 E HN 0.467 nan 8.360 nan 0.000 0.453 191 T N -2.046 112.427 114.554 -0.135 0.000 3.023 191 T HA 0.054 4.207 4.350 -0.329 0.000 0.249 191 T C 1.666 176.324 174.700 -0.070 0.000 1.050 191 T CA 0.033 62.101 62.100 -0.053 0.000 1.088 191 T CB 0.365 69.242 68.868 0.014 0.000 0.946 191 T HN -0.091 nan 8.240 nan 0.000 0.480 192 Q N 1.039 120.680 119.800 -0.264 0.000 2.287 192 Q HA 0.202 4.344 4.340 -0.329 0.000 0.201 192 Q C 2.739 178.512 176.000 -0.379 0.000 0.946 192 Q CA 1.317 56.910 55.803 -0.349 0.000 0.868 192 Q CB -0.739 27.393 28.738 -1.010 0.000 0.967 192 Q HN 0.509 nan 8.270 nan 0.000 0.516 193 V N 0.866 120.595 119.914 -0.308 0.000 2.490 193 V HA -0.096 3.827 4.120 -0.329 0.000 0.250 193 V C -0.870 175.144 176.094 -0.134 0.000 1.061 193 V CA 1.322 63.560 62.300 -0.103 0.000 1.064 193 V CB -1.673 30.176 31.823 0.044 0.000 0.670 193 V HN 0.093 nan 8.190 nan 0.000 0.461 194 P HA -0.107 nan 4.420 nan 0.000 0.215 194 P C 1.909 179.053 177.300 -0.261 0.000 1.153 194 P CA 2.589 65.580 63.100 -0.181 0.000 0.853 194 P CB -0.318 31.282 31.700 -0.167 0.000 0.788 195 A N -1.239 121.298 122.820 -0.472 0.000 1.968 195 A HA -0.096 4.027 4.320 -0.329 0.000 0.217 195 A C 2.012 179.392 177.584 -0.340 0.000 1.169 195 A CA 1.113 52.784 52.037 -0.610 0.000 0.638 195 A CB -1.431 16.620 19.000 -1.580 0.000 0.812 195 A HN 0.042 nan 8.150 nan 0.000 0.446 196 L N -0.793 120.306 121.223 -0.206 0.000 2.056 196 L HA -0.095 4.048 4.340 -0.329 0.000 0.207 196 L C 2.329 179.245 176.870 0.075 0.000 1.078 196 L CA 1.255 56.132 54.840 0.060 0.000 0.749 196 L CB -1.179 40.966 42.059 0.144 0.000 0.901 196 L HN 0.259 nan 8.230 nan 0.000 0.433 197 L N -0.472 120.744 121.223 -0.011 0.000 2.046 197 L HA -0.201 3.942 4.340 -0.329 0.000 0.208 197 L C 2.509 179.298 176.870 -0.135 0.000 1.077 197 L CA 1.501 56.321 54.840 -0.034 0.000 0.747 197 L CB -0.827 41.205 42.059 -0.045 0.000 0.896 197 L HN 0.340 nan 8.230 nan 0.000 0.432 198 E N -1.097 119.006 120.200 -0.161 0.000 2.160 198 E HA -0.220 3.933 4.350 -0.329 0.000 0.195 198 E C 2.158 178.600 176.600 -0.264 0.000 0.991 198 E CA 1.007 57.293 56.400 -0.191 0.000 0.810 198 E CB -0.140 29.453 29.700 -0.178 0.000 0.742 198 E HN 0.528 nan 8.360 nan 0.000 0.466 199 A N -0.339 122.308 122.820 -0.289 0.000 2.067 199 A HA 0.055 4.178 4.320 -0.329 0.000 0.219 199 A C 1.883 178.853 177.584 -1.023 0.000 1.158 199 A CA 1.459 53.225 52.037 -0.450 0.000 0.661 199 A CB -0.109 18.738 19.000 -0.254 0.000 0.801 199 A HN 0.404 nan 8.150 nan 0.000 0.452 200 G N -3.057 105.165 108.800 -0.962 0.000 2.318 200 G HA2 -0.095 3.668 3.960 -0.329 0.000 0.172 200 G HA3 -0.095 3.668 3.960 -0.329 0.000 0.172 200 G C 0.067 174.472 174.900 -0.825 0.000 1.002 200 G CA -0.246 44.047 45.100 -1.345 0.000 0.697 200 G HN 0.280 nan 8.290 nan 0.000 0.483 201 F N 1.515 121.293 119.950 -0.287 0.000 2.410 201 F HA 0.624 4.952 4.527 -0.331 0.000 0.334 201 F C 1.025 176.826 175.800 0.002 0.000 1.134 201 F CA -0.324 57.712 58.000 0.061 0.000 1.227 201 F CB 0.809 39.880 39.000 0.118 0.000 1.194 201 F HN 0.013 nan 8.300 nan 0.000 0.571 202 Q N 0.514 120.464 119.800 0.251 0.000 2.226 202 Q HA 0.324 4.466 4.340 -0.329 0.000 0.256 202 Q C 0.873 176.944 176.000 0.118 0.000 0.962 202 Q CA -0.869 55.002 55.803 0.113 0.000 0.887 202 Q CB 1.328 30.100 28.738 0.057 0.000 1.282 202 Q HN 0.373 nan 8.270 nan 0.000 0.449 203 R N 1.636 122.179 120.500 0.072 0.000 2.154 203 R HA -0.252 3.890 4.340 -0.329 0.000 0.248 203 R C 0.888 177.227 176.300 0.065 0.000 1.155 203 R CA 2.237 58.376 56.100 0.065 0.000 0.979 203 R CB -0.123 30.201 30.300 0.040 0.000 0.869 203 R HN 0.850 nan 8.270 nan 0.000 0.452 204 E N -0.583 119.655 120.200 0.063 0.000 2.204 204 E HA -0.116 4.037 4.350 -0.329 0.000 0.195 204 E C 1.331 177.973 176.600 0.071 0.000 0.990 204 E CA 1.235 57.670 56.400 0.059 0.000 0.821 204 E CB -0.259 29.475 29.700 0.057 0.000 0.750 204 E HN 0.357 nan 8.360 nan 0.000 0.477 205 N N 0.811 119.572 118.700 0.103 0.000 2.409 205 N HA -0.005 4.537 4.740 -0.329 0.000 0.179 205 N C 0.473 175.997 175.510 0.023 0.000 1.032 205 N CA 0.435 53.544 53.050 0.098 0.000 0.898 205 N CB 0.022 38.629 38.487 0.201 0.000 0.971 205 N HN 0.288 nan 8.380 nan 0.000 0.441 206 I N 0.157 120.750 120.570 0.039 0.000 2.331 206 I HA 0.307 4.280 4.170 -0.329 0.000 0.292 206 I C -0.604 175.515 176.117 0.004 0.000 0.998 206 I CA -0.734 60.583 61.300 0.029 0.000 1.267 206 I CB 0.860 38.935 38.000 0.124 0.000 1.386 206 I HN -0.165 nan 8.210 nan 0.000 0.476 207 C N 4.102 123.371 119.300 -0.051 0.000 3.108 207 C HA 0.949 5.212 4.460 -0.329 0.000 0.321 207 C C -0.014 174.849 174.990 -0.211 0.000 1.357 207 C CA -0.046 58.913 59.018 -0.099 0.000 1.562 207 C CB 2.109 29.809 27.740 -0.065 0.000 2.003 207 C HN 0.943 nan 8.230 nan 0.000 0.460 208 T N -1.107 113.305 114.554 -0.237 0.000 2.894 208 T HA 0.647 4.800 4.350 -0.329 0.000 0.309 208 T C -1.608 172.983 174.700 -0.183 0.000 1.208 208 T CA -0.415 61.489 62.100 -0.327 0.000 1.016 208 T CB 1.894 70.424 68.868 -0.563 0.000 1.192 208 T HN 0.778 nan 8.240 nan 0.000 0.491 209 E N 1.903 122.019 120.200 -0.139 0.000 2.255 209 E HA 0.550 4.703 4.350 -0.329 0.000 0.256 209 E C -1.181 175.408 176.600 -0.019 0.000 0.887 209 E CA -0.790 55.574 56.400 -0.059 0.000 0.782 209 E CB 1.735 31.419 29.700 -0.028 0.000 1.214 209 E HN 0.630 nan 8.360 nan 0.000 0.417 210 V N 5.714 125.622 119.914 -0.010 0.000 2.509 210 V HA 0.411 4.334 4.120 -0.329 0.000 0.284 210 V C 0.381 176.509 176.094 0.057 0.000 1.047 210 V CA -0.290 62.028 62.300 0.031 0.000 0.952 210 V CB 1.065 32.907 31.823 0.031 0.000 0.988 210 V HN 0.706 nan 8.190 nan 0.000 0.469 211 M N 3.427 123.079 119.600 0.087 0.000 2.518 211 M HA 0.915 5.198 4.480 -0.329 0.000 0.300 211 M C -0.644 175.709 176.300 0.089 0.000 1.175 211 M CA -0.772 54.580 55.300 0.087 0.000 0.890 211 M CB 2.298 34.967 32.600 0.114 0.000 1.710 211 M HN 0.537 nan 8.290 nan 0.000 0.453 212 A N 3.726 126.588 122.820 0.069 0.000 2.309 212 A HA 0.744 4.867 4.320 -0.329 0.000 0.290 212 A C -0.998 176.633 177.584 0.078 0.000 1.206 212 A CA -0.517 51.553 52.037 0.056 0.000 0.850 212 A CB 0.322 19.337 19.000 0.025 0.000 1.118 212 A HN 0.924 nan 8.150 nan 0.000 0.523 213 L N 3.751 125.034 121.223 0.100 0.000 2.516 213 L HA 0.394 4.536 4.340 -0.329 0.000 0.267 213 L C -1.306 175.634 176.870 0.116 0.000 0.957 213 L CA -0.673 54.261 54.840 0.156 0.000 0.860 213 L CB 2.264 44.470 42.059 0.244 0.000 1.265 213 L HN 0.430 nan 8.230 nan 0.000 0.403 214 V N 5.627 125.559 119.914 0.030 0.000 2.318 214 V HA 0.347 4.270 4.120 -0.329 0.000 0.271 214 V C -1.807 174.100 176.094 -0.312 0.000 1.030 214 V CA -1.360 60.876 62.300 -0.106 0.000 0.844 214 V CB 1.070 32.832 31.823 -0.102 0.000 1.015 214 V HN 0.589 nan 8.190 nan 0.000 0.460 215 P HA 0.274 nan 4.420 nan 0.000 0.269 215 P C -2.640 174.178 177.300 -0.805 0.000 1.215 215 P CA -1.214 61.063 63.100 -1.371 0.000 0.780 215 P CB -0.049 30.930 31.700 -1.200 0.000 0.898 216 P HA 0.058 nan 4.420 nan 0.000 0.271 216 P C 0.786 177.914 177.300 -0.286 0.000 1.233 216 P CA -0.102 62.753 63.100 -0.408 0.000 0.789 216 P CB 0.148 31.665 31.700 -0.305 0.000 0.951 217 A N 1.686 124.404 122.820 -0.170 0.000 1.978 217 A HA -0.172 3.950 4.320 -0.329 0.000 0.220 217 A C 1.223 178.753 177.584 -0.090 0.000 1.170 217 A CA 2.011 53.978 52.037 -0.117 0.000 0.636 217 A CB -1.175 17.779 19.000 -0.077 0.000 0.810 217 A HN 0.678 nan 8.150 nan 0.000 0.448 218 D N -1.405 118.950 120.400 -0.074 0.000 2.491 218 D HA 0.102 4.545 4.640 -0.329 0.000 0.228 218 D C -0.001 176.298 176.300 -0.002 0.000 1.183 218 D CA -0.505 53.480 54.000 -0.025 0.000 0.827 218 D CB -1.316 39.485 40.800 0.001 0.000 0.989 218 D HN 0.164 nan 8.370 nan 0.000 0.494 219 C N 1.801 121.064 119.300 -0.061 0.000 2.555 219 C HA 0.252 4.514 4.460 -0.329 0.000 0.385 219 C C 1.749 176.762 174.990 0.040 0.000 1.296 219 C CA -0.610 58.396 59.018 -0.019 0.000 1.757 219 C CB -0.430 27.174 27.740 -0.227 0.000 2.445 219 C HN 0.290 nan 8.230 nan 0.000 0.571 220 R N 3.559 124.170 120.500 0.185 0.000 2.236 220 R HA -0.038 4.105 4.340 -0.329 0.000 0.208 220 R C 0.759 177.236 176.300 0.294 0.000 1.036 220 R CA 1.270 57.498 56.100 0.214 0.000 1.001 220 R CB -0.243 30.194 30.300 0.229 0.000 0.896 220 R HN 1.024 nan 8.270 nan 0.000 0.464 221 Y N -3.595 116.837 120.300 0.221 0.000 2.423 221 Y HA 0.366 4.711 4.550 -0.343 0.000 0.257 221 Y C -0.099 176.010 175.900 0.349 0.000 1.087 221 Y CA -1.285 56.971 58.100 0.260 0.000 1.258 221 Y CB 0.162 38.774 38.460 0.253 0.000 1.237 221 Y HN -0.160 nan 8.280 nan 0.000 0.517 222 Y N 0.725 120.734 120.300 -0.486 0.000 2.373 222 Y HA 0.693 5.043 4.550 -0.333 0.000 0.336 222 Y C 0.234 176.037 175.900 -0.161 0.000 0.979 222 Y CA -0.704 57.254 58.100 -0.237 0.000 1.080 222 Y CB 2.365 40.663 38.460 -0.270 0.000 1.190 222 Y HN 0.052 nan 8.280 nan 0.000 0.446 223 A N 4.704 127.403 122.820 -0.202 0.000 2.498 223 A HA 0.188 4.311 4.320 -0.329 0.000 0.238 223 A C -0.622 176.898 177.584 -0.107 0.000 1.225 223 A CA -0.173 51.785 52.037 -0.130 0.000 0.978 223 A CB 0.078 19.029 19.000 -0.083 0.000 1.142 223 A HN 0.568 nan 8.150 nan 0.000 0.552 224 F N 2.421 122.136 119.950 -0.392 0.000 2.495 224 F HA 0.367 4.713 4.527 -0.302 0.000 0.365 224 F C -1.551 174.256 175.800 0.012 0.000 1.090 224 F CA -1.835 56.030 58.000 -0.225 0.000 1.235 224 F CB 1.303 40.103 39.000 -0.334 0.000 1.119 224 F HN 0.007 nan 8.300 nan 0.000 0.562 225 P HA -0.023 nan 4.420 nan 0.000 0.258 225 P C -1.132 176.111 177.300 -0.096 0.000 1.403 225 P CA 0.651 63.613 63.100 -0.231 0.000 0.826 225 P CB 0.092 31.600 31.700 -0.320 0.000 1.414 226 Q N -0.506 119.390 119.800 0.159 0.000 2.391 226 Q HA 0.512 4.655 4.340 -0.329 0.000 0.279 226 Q C -0.799 175.466 176.000 0.442 0.000 1.028 226 Q CA -0.788 55.193 55.803 0.296 0.000 0.836 226 Q CB 2.155 31.092 28.738 0.332 0.000 1.414 226 Q HN -0.052 nan 8.270 nan 0.000 0.397 227 M N 1.909 121.620 119.600 0.185 0.000 2.598 227 M HA 0.585 4.867 4.480 -0.329 0.000 0.317 227 M C -0.933 175.403 176.300 0.060 0.000 1.179 227 M CA -0.706 54.570 55.300 -0.040 0.000 0.936 227 M CB 1.681 33.993 32.600 -0.481 0.000 1.713 227 M HN 0.691 nan 8.290 nan 0.000 0.460 228 I N 0.651 121.274 120.570 0.090 0.000 2.466 228 I HA 0.380 4.353 4.170 -0.329 0.000 0.289 228 I C -0.790 175.464 176.117 0.229 0.000 1.026 228 I CA 0.067 61.409 61.300 0.070 0.000 1.078 228 I CB 1.777 39.704 38.000 -0.122 0.000 1.249 228 I HN 0.591 nan 8.210 nan 0.000 0.429 229 T N 8.805 123.432 114.554 0.121 0.000 2.770 229 T HA 0.438 4.591 4.350 -0.329 0.000 0.297 229 T C -2.578 172.063 174.700 -0.099 0.000 0.997 229 T CA -1.148 61.004 62.100 0.087 0.000 0.949 229 T CB 0.988 69.891 68.868 0.059 0.000 0.941 229 T HN 0.323 nan 8.240 nan 0.000 0.457 230 P HA 0.343 nan 4.420 nan 0.000 0.275 230 P C -0.895 176.365 177.300 -0.065 0.000 1.227 230 P CA -0.427 62.573 63.100 -0.168 0.000 0.781 230 P CB 0.547 32.262 31.700 0.026 0.000 0.906 231 L N 2.817 123.995 121.223 -0.076 0.000 2.454 231 L HA 0.365 4.508 4.340 -0.329 0.000 0.258 231 L C -0.799 176.041 176.870 -0.050 0.000 1.025 231 L CA -0.684 54.129 54.840 -0.046 0.000 0.901 231 L CB 1.501 43.526 42.059 -0.057 0.000 1.210 231 L HN 0.025 nan 8.230 nan 0.000 0.457 232 V N 0.809 120.680 119.914 -0.071 0.000 2.334 232 V HA 0.426 4.349 4.120 -0.329 0.000 0.281 232 V C 0.498 176.447 176.094 -0.242 0.000 1.016 232 V CA -0.433 61.726 62.300 -0.235 0.000 0.832 232 V CB 1.559 33.108 31.823 -0.458 0.000 0.999 232 V HN 0.729 nan 8.190 nan 0.000 0.439 233 T N 2.530 117.015 114.554 -0.115 0.000 2.867 233 T HA 0.579 4.732 4.350 -0.329 0.000 0.282 233 T C -0.283 174.522 174.700 0.175 0.000 1.000 233 T CA -0.761 61.349 62.100 0.017 0.000 1.042 233 T CB 1.484 70.376 68.868 0.040 0.000 0.973 233 T HN 0.497 nan 8.240 nan 0.000 0.465 234 K N 2.443 122.993 120.400 0.250 0.000 2.298 234 K HA 0.243 4.366 4.320 -0.329 0.000 0.280 234 K C -0.035 176.695 176.600 0.217 0.000 1.032 234 K CA -0.175 56.311 56.287 0.333 0.000 0.958 234 K CB 0.220 32.812 32.500 0.154 0.000 0.978 234 K HN 0.867 nan 8.250 nan 0.000 0.472 235 H N 0.000 119.162 119.070 0.154 0.000 2.539 235 H HA 0.000 4.359 4.556 -0.329 0.000 0.296 235 H CA 0.000 56.105 56.048 0.095 0.000 1.023 235 H CB 0.000 29.837 29.762 0.125 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496