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 1zca_1_A DATA FIRST_RESID 54 DATA SEQUENCE RLVKILLLGA GESGKSTFLK QMRIIHGREF DQKALLEFRD TIFDNILKGS DATA SEQUENCE RVLVDARDKL GIPWQHSENE KHGMFLMAFE NKAGLPVEPA TFQLYVPALS DATA SEQUENCE ALWRDSGIRE AFSRRSEFQL GESVKYFLDN LDRIGQLNYF PSKQDILLAR DATA SEQUENCE KATKGIVEHD FVIKKIPFKM VDVGGQRSQR QKWFQCFDGI TSILFMVSSS DATA SEQUENCE EYDQVLMEDR RTNRLVESMN IFETIVNNKL FFNVSIILFL NKMDLLVEKV DATA SEQUENCE KSVSIKKHFP DFKGDPHRLE DVQRYLVQCF DRKRRNRSKP LFHHFTTAID DATA SEQUENCE TENIRFVFHA VKDTILQE 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 54 R HA 0.000 nan 4.340 nan 0.000 0.208 54 R C 0.000 176.248 176.300 -0.087 0.000 0.893 54 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 54 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 55 L N 2.680 123.856 121.223 -0.078 0.000 2.278 55 L HA 0.357 4.697 4.340 -0.001 0.000 0.287 55 L C -0.214 176.568 176.870 -0.147 0.000 1.072 55 L CA -0.499 54.280 54.840 -0.103 0.000 0.819 55 L CB 1.059 43.089 42.059 -0.048 0.000 1.176 55 L HN 0.185 nan 8.230 nan 0.000 0.435 56 V N 5.602 125.341 119.914 -0.292 0.000 2.479 56 V HA 0.080 4.199 4.120 -0.001 0.000 0.281 56 V C 0.446 176.437 176.094 -0.172 0.000 1.031 56 V CA -0.129 61.975 62.300 -0.327 0.000 1.038 56 V CB 0.697 32.110 31.823 -0.683 0.000 0.981 56 V HN 0.731 nan 8.190 nan 0.000 0.478 57 K N 6.209 126.568 120.400 -0.068 0.000 2.263 57 K HA 0.556 4.876 4.320 -0.001 0.000 0.272 57 K C -0.877 175.743 176.600 0.032 0.000 1.033 57 K CA -0.463 55.831 56.287 0.012 0.000 0.884 57 K CB 0.710 33.218 32.500 0.014 0.000 1.107 57 K HN 0.609 nan 8.250 nan 0.000 0.460 58 I N 4.726 125.354 120.570 0.095 0.000 2.460 58 I HA 0.280 4.449 4.170 -0.001 0.000 0.298 58 I C -0.821 175.320 176.117 0.039 0.000 0.989 58 I CA -1.289 60.059 61.300 0.080 0.000 1.173 58 I CB 1.611 39.721 38.000 0.185 0.000 1.338 58 I HN 0.463 nan 8.210 nan 0.000 0.456 59 L N 7.079 128.279 121.223 -0.039 0.000 2.333 59 L HA 0.497 4.836 4.340 -0.001 0.000 0.280 59 L C -1.193 175.583 176.870 -0.156 0.000 1.004 59 L CA -0.446 54.346 54.840 -0.080 0.000 0.820 59 L CB 1.384 43.390 42.059 -0.088 0.000 1.247 59 L HN 0.345 nan 8.230 nan 0.000 0.416 60 L N 6.508 127.635 121.223 -0.160 0.000 2.255 60 L HA 0.523 4.863 4.340 -0.001 0.000 0.289 60 L C -0.414 176.277 176.870 -0.298 0.000 1.046 60 L CA 0.443 55.147 54.840 -0.227 0.000 0.816 60 L CB 0.789 42.759 42.059 -0.148 0.000 1.197 60 L HN 0.533 nan 8.230 nan 0.000 0.427 61 L N 2.320 123.331 121.223 -0.353 0.000 2.301 61 L HA 1.042 5.382 4.340 -0.001 0.000 0.264 61 L C 0.318 176.874 176.870 -0.522 0.000 1.016 61 L CA -0.827 53.727 54.840 -0.476 0.000 0.821 61 L CB 2.223 44.011 42.059 -0.451 0.000 1.346 61 L HN 0.647 nan 8.230 nan 0.000 0.429 62 G N -0.036 108.527 108.800 -0.395 0.000 2.347 62 G HA2 0.399 4.358 3.960 -0.001 0.000 0.321 62 G HA3 0.399 4.358 3.960 -0.001 0.000 0.321 62 G C -1.425 173.516 174.900 0.068 0.000 1.412 62 G CA -0.284 44.511 45.100 -0.509 0.000 0.990 62 G HN 0.817 nan 8.290 nan 0.000 0.637 63 A N -0.485 122.385 122.820 0.084 0.000 2.366 63 A HA 0.750 5.070 4.320 -0.001 0.000 0.250 63 A C 1.382 179.037 177.584 0.119 0.000 1.099 63 A CA 0.833 52.974 52.037 0.174 0.000 0.794 63 A CB -0.021 19.084 19.000 0.175 0.000 1.056 63 A HN 2.402 nan 8.150 nan 0.000 0.499 64 G N -0.655 108.218 108.800 0.121 0.000 2.353 64 G HA2 0.396 4.356 3.960 -0.001 0.000 0.239 64 G HA3 0.396 4.356 3.960 -0.001 0.000 0.239 64 G C 0.017 174.958 174.900 0.070 0.000 1.295 64 G CA 0.494 45.651 45.100 0.095 0.000 0.884 64 G HN 0.981 nan 8.290 nan 0.000 0.537 65 E N 0.067 120.304 120.200 0.061 0.000 2.246 65 E HA -0.246 4.104 4.350 -0.001 0.000 0.211 65 E C 1.170 177.791 176.600 0.034 0.000 1.278 65 E CA 0.579 57.007 56.400 0.046 0.000 0.694 65 E CB -1.408 28.318 29.700 0.043 0.000 1.166 65 E HN 0.689 nan 8.360 nan 0.000 0.370 66 S N -1.462 114.253 115.700 0.026 0.000 2.549 66 S HA 0.420 4.890 4.470 -0.001 0.000 0.225 66 S C 1.399 176.006 174.600 0.013 0.000 1.039 66 S CA 0.285 58.489 58.200 0.006 0.000 0.942 66 S CB 1.456 64.633 63.200 -0.038 0.000 0.881 66 S HN 0.986 nan 8.310 nan 0.000 0.503 67 G N 1.747 110.563 108.800 0.027 0.000 2.154 67 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.186 67 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.186 67 G C 0.637 175.585 174.900 0.080 0.000 1.000 67 G CA 0.188 45.320 45.100 0.053 0.000 0.664 67 G HN 0.408 nan 8.290 nan 0.000 0.513 68 K N 0.732 121.156 120.400 0.039 0.000 2.001 68 K HA -0.104 4.216 4.320 -0.001 0.000 0.214 68 K C 2.665 179.322 176.600 0.096 0.000 1.050 68 K CA 1.979 58.286 56.287 0.034 0.000 0.934 68 K CB -0.333 32.159 32.500 -0.013 0.000 0.718 68 K HN 0.343 nan 8.250 nan 0.000 0.443 69 S N 0.637 116.380 115.700 0.072 0.000 2.383 69 S HA -0.138 4.331 4.470 -0.001 0.000 0.229 69 S C 2.082 176.717 174.600 0.058 0.000 1.030 69 S CA 1.837 60.075 58.200 0.065 0.000 1.002 69 S CB -0.535 62.703 63.200 0.063 0.000 0.829 69 S HN 0.350 nan 8.310 nan 0.000 0.467 70 T N 1.975 116.564 114.554 0.058 0.000 2.720 70 T HA -0.092 4.258 4.350 -0.001 0.000 0.268 70 T C 1.405 176.130 174.700 0.042 0.000 1.037 70 T CA 1.349 63.464 62.100 0.024 0.000 1.144 70 T CB -0.523 68.356 68.868 0.019 0.000 0.864 70 T HN 0.413 nan 8.240 nan 0.000 0.444 71 F N 1.577 121.514 119.950 -0.022 0.000 2.069 71 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 71 F C 2.106 177.871 175.800 -0.058 0.000 1.113 71 F CA 1.065 59.057 58.000 -0.013 0.000 1.214 71 F CB -0.545 38.488 39.000 0.056 0.000 0.978 71 F HN 0.025 nan 8.300 nan 0.000 0.474 72 L N 0.725 122.041 121.223 0.156 0.000 2.129 72 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 72 L C 2.217 179.036 176.870 -0.085 0.000 1.087 72 L CA 1.842 56.690 54.840 0.012 0.000 0.757 72 L CB -0.586 41.454 42.059 -0.032 0.000 0.896 72 L HN 0.106 nan 8.230 nan 0.000 0.434 73 K N -1.198 119.166 120.400 -0.059 0.000 2.025 73 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 73 K C 2.101 178.648 176.600 -0.088 0.000 1.049 73 K CA 1.310 57.593 56.287 -0.007 0.000 0.933 73 K CB -0.209 32.259 32.500 -0.053 0.000 0.714 73 K HN 0.326 nan 8.250 nan 0.000 0.438 74 Q N 0.063 119.723 119.800 -0.234 0.000 2.234 74 Q HA -0.109 4.231 4.340 -0.001 0.000 0.206 74 Q C 2.022 177.747 176.000 -0.460 0.000 0.980 74 Q CA 1.129 56.730 55.803 -0.337 0.000 0.869 74 Q CB -0.051 28.430 28.738 -0.427 0.000 0.912 74 Q HN 0.398 nan 8.270 nan 0.000 0.436 75 M N -0.517 118.753 119.600 -0.551 0.000 2.156 75 M HA -0.106 4.374 4.480 -0.001 0.000 0.264 75 M C 2.134 178.118 176.300 -0.527 0.000 1.067 75 M CA 1.207 56.071 55.300 -0.727 0.000 1.131 75 M CB -0.658 31.407 32.600 -0.890 0.000 1.368 75 M HN 0.128 nan 8.290 nan 0.000 0.416 76 R N 0.642 121.062 120.500 -0.134 0.000 2.066 76 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 76 R C 2.152 178.371 176.300 -0.136 0.000 1.131 76 R CA 1.143 57.294 56.100 0.085 0.000 0.955 76 R CB -0.236 30.172 30.300 0.179 0.000 0.851 76 R HN 0.219 nan 8.270 nan 0.000 0.432 77 I N 0.524 121.001 120.570 -0.156 0.000 2.113 77 I HA -0.379 3.791 4.170 -0.001 0.000 0.242 77 I C 2.133 178.105 176.117 -0.241 0.000 1.064 77 I CA 1.693 62.885 61.300 -0.179 0.000 1.320 77 I CB -0.194 37.741 38.000 -0.108 0.000 1.028 77 I HN 0.263 nan 8.210 nan 0.000 0.406 78 I N -1.031 119.327 120.570 -0.353 0.000 2.296 78 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 78 I C 1.948 177.727 176.117 -0.563 0.000 1.087 78 I CA 1.538 62.523 61.300 -0.524 0.000 1.393 78 I CB -0.280 37.266 38.000 -0.758 0.000 1.093 78 I HN 0.234 nan 8.210 nan 0.000 0.421 79 H N -0.693 118.206 119.070 -0.284 0.000 2.885 79 H HA 0.288 4.844 4.556 0.000 0.000 0.260 79 H C 1.012 176.364 175.328 0.039 0.000 0.985 79 H CA 0.071 56.002 56.048 -0.196 0.000 1.210 79 H CB 0.480 30.003 29.762 -0.399 0.000 1.466 79 H HN 0.244 nan 8.280 nan 0.000 0.493 80 G N 0.631 109.554 108.800 0.206 0.000 2.552 80 G HA2 0.348 4.307 3.960 -0.001 0.000 0.318 80 G HA3 0.348 4.307 3.960 -0.001 0.000 0.318 80 G C -0.492 174.423 174.900 0.025 0.000 1.240 80 G CA -1.044 44.224 45.100 0.279 0.000 1.002 80 G HN 0.291 nan 8.290 nan 0.000 0.493 81 R N 0.006 120.493 120.500 -0.022 0.000 2.441 81 R HA 0.364 4.704 4.340 -0.001 0.000 0.284 81 R C -0.434 175.727 176.300 -0.231 0.000 1.070 81 R CA -0.392 55.652 56.100 -0.093 0.000 1.047 81 R CB 1.289 31.555 30.300 -0.057 0.000 1.016 81 R HN 0.456 nan 8.270 nan 0.000 0.477 82 E N 1.671 121.717 120.200 -0.256 0.000 2.392 82 E HA 0.080 4.430 4.350 -0.001 0.000 0.256 82 E C -0.793 175.631 176.600 -0.294 0.000 1.145 82 E CA -0.373 55.767 56.400 -0.433 0.000 0.929 82 E CB 0.484 30.047 29.700 -0.229 0.000 0.998 82 E HN 0.391 nan 8.360 nan 0.000 0.442 83 F N 1.193 121.196 119.950 0.089 0.000 2.438 83 F HA 0.092 4.618 4.527 -0.002 0.000 0.356 83 F C 1.031 176.875 175.800 0.074 0.000 1.099 83 F CA -0.336 57.732 58.000 0.114 0.000 1.185 83 F CB 0.335 39.475 39.000 0.234 0.000 1.115 83 F HN 0.238 nan 8.300 nan 0.000 0.526 84 D N 2.528 123.045 120.400 0.195 0.000 2.344 84 D HA 0.008 4.648 4.640 -0.001 0.000 0.244 84 D C 0.980 177.352 176.300 0.120 0.000 1.134 84 D CA -0.063 54.008 54.000 0.118 0.000 0.930 84 D CB 1.019 41.858 40.800 0.065 0.000 1.175 84 D HN 0.683 nan 8.370 nan 0.000 0.437 85 Q N 1.512 121.375 119.800 0.104 0.000 2.182 85 Q HA -0.290 4.049 4.340 -0.001 0.000 0.213 85 Q C 1.879 177.906 176.000 0.045 0.000 1.000 85 Q CA 1.875 57.748 55.803 0.116 0.000 0.889 85 Q CB -0.046 28.766 28.738 0.123 0.000 0.932 85 Q HN 0.498 nan 8.270 nan 0.000 0.415 86 K N 0.139 120.548 120.400 0.015 0.000 2.034 86 K HA -0.241 4.078 4.320 -0.001 0.000 0.214 86 K C 1.990 178.522 176.600 -0.113 0.000 1.051 86 K CA 1.659 57.924 56.287 -0.037 0.000 0.931 86 K CB -0.246 32.237 32.500 -0.028 0.000 0.715 86 K HN 0.196 nan 8.250 nan 0.000 0.446 87 A N 1.149 123.897 122.820 -0.120 0.000 1.898 87 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 87 A C 2.204 179.479 177.584 -0.516 0.000 1.181 87 A CA 1.376 53.201 52.037 -0.353 0.000 0.620 87 A CB -0.619 18.275 19.000 -0.177 0.000 0.819 87 A HN 0.363 nan 8.150 nan 0.000 0.442 88 L N -0.629 120.524 121.223 -0.116 0.000 2.013 88 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 88 L C 2.571 179.379 176.870 -0.103 0.000 1.073 88 L CA 1.399 56.261 54.840 0.036 0.000 0.753 88 L CB -0.637 41.533 42.059 0.185 0.000 0.890 88 L HN 0.375 nan 8.230 nan 0.000 0.432 89 L N -0.707 120.425 121.223 -0.151 0.000 2.093 89 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 89 L C 2.498 179.234 176.870 -0.223 0.000 1.085 89 L CA 1.154 55.868 54.840 -0.209 0.000 0.755 89 L CB -0.497 41.471 42.059 -0.151 0.000 0.904 89 L HN 0.260 nan 8.230 nan 0.000 0.435 90 E N -0.059 119.977 120.200 -0.273 0.000 2.077 90 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 90 E C 2.123 178.566 176.600 -0.262 0.000 0.989 90 E CA 1.410 57.635 56.400 -0.292 0.000 0.800 90 E CB -0.202 29.267 29.700 -0.386 0.000 0.746 90 E HN 0.423 nan 8.360 nan 0.000 0.452 91 F N 0.592 120.429 119.950 -0.189 0.000 2.216 91 F HA -0.168 4.360 4.527 0.001 0.000 0.300 91 F C 2.662 178.295 175.800 -0.279 0.000 1.085 91 F CA 0.723 58.591 58.000 -0.221 0.000 1.326 91 F CB -0.057 38.787 39.000 -0.260 0.000 1.027 91 F HN -0.064 nan 8.300 nan 0.000 0.497 92 R N 0.765 121.151 120.500 -0.190 0.000 2.075 92 R HA -0.148 4.192 4.340 -0.001 0.000 0.232 92 R C 1.847 177.813 176.300 -0.557 0.000 1.126 92 R CA 1.770 57.583 56.100 -0.478 0.000 0.963 92 R CB -0.335 29.608 30.300 -0.595 0.000 0.858 92 R HN 0.148 nan 8.270 nan 0.000 0.435 93 D N -0.126 120.102 120.400 -0.286 0.000 2.106 93 D HA -0.165 4.474 4.640 -0.001 0.000 0.191 93 D C 1.746 177.994 176.300 -0.087 0.000 0.997 93 D CA 2.144 56.080 54.000 -0.107 0.000 0.834 93 D CB -0.444 40.327 40.800 -0.049 0.000 0.956 93 D HN 0.316 nan 8.370 nan 0.000 0.448 94 T N 1.549 116.048 114.554 -0.093 0.000 2.635 94 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 94 T C 2.321 176.937 174.700 -0.141 0.000 1.040 94 T CA 0.872 62.940 62.100 -0.054 0.000 1.156 94 T CB -0.361 68.515 68.868 0.012 0.000 0.863 94 T HN 0.163 nan 8.240 nan 0.000 0.430 95 I N 0.107 120.507 120.570 -0.285 0.000 2.142 95 I HA -0.151 4.019 4.170 -0.001 0.000 0.240 95 I C 2.212 178.022 176.117 -0.510 0.000 1.078 95 I CA 1.304 62.280 61.300 -0.539 0.000 1.343 95 I CB -0.468 37.150 38.000 -0.638 0.000 1.046 95 I HN 0.086 nan 8.210 nan 0.000 0.405 96 F N 0.991 120.628 119.950 -0.522 0.000 2.043 96 F HA -0.314 4.213 4.527 -0.000 0.000 0.297 96 F C 2.545 178.162 175.800 -0.306 0.000 1.121 96 F CA 1.656 59.257 58.000 -0.666 0.000 1.199 96 F CB -1.298 37.356 39.000 -0.575 0.000 0.968 96 F HN 0.259 nan 8.300 nan 0.000 0.478 97 D N 0.203 120.626 120.400 0.038 0.000 2.106 97 D HA -0.245 4.395 4.640 -0.001 0.000 0.191 97 D C 1.929 178.232 176.300 0.007 0.000 0.997 97 D CA 1.649 55.685 54.000 0.061 0.000 0.834 97 D CB -0.531 40.332 40.800 0.105 0.000 0.956 97 D HN 0.378 nan 8.370 nan 0.000 0.448 98 N N -0.201 118.482 118.700 -0.029 0.000 2.091 98 N HA -0.192 4.548 4.740 -0.001 0.000 0.193 98 N C 2.242 177.761 175.510 0.015 0.000 1.021 98 N CA 1.170 54.225 53.050 0.008 0.000 0.862 98 N CB -0.088 38.400 38.487 0.001 0.000 1.018 98 N HN 0.326 nan 8.380 nan 0.000 0.429 99 I N 0.792 121.330 120.570 -0.053 0.000 2.353 99 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 99 I C 2.042 178.138 176.117 -0.034 0.000 1.119 99 I CA 0.728 62.036 61.300 0.013 0.000 1.417 99 I CB -0.068 37.995 38.000 0.106 0.000 1.078 99 I HN 0.116 nan 8.210 nan 0.000 0.421 100 L N 0.258 121.389 121.223 -0.153 0.000 2.131 100 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 100 L C 2.489 179.177 176.870 -0.303 0.000 1.087 100 L CA 1.252 55.803 54.840 -0.482 0.000 0.767 100 L CB -0.424 40.892 42.059 -1.237 0.000 0.917 100 L HN 0.132 nan 8.230 nan 0.000 0.441 101 K N -0.038 120.310 120.400 -0.088 0.000 2.103 101 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 101 K C 2.144 178.792 176.600 0.079 0.000 1.052 101 K CA 1.112 57.444 56.287 0.076 0.000 0.945 101 K CB -0.336 32.248 32.500 0.140 0.000 0.722 101 K HN 0.339 nan 8.250 nan 0.000 0.443 102 G N 0.925 109.770 108.800 0.075 0.000 2.418 102 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 102 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 102 G C 1.566 176.533 174.900 0.111 0.000 1.158 102 G CA 0.869 46.039 45.100 0.116 0.000 0.771 102 G HN 0.170 nan 8.290 nan 0.000 0.545 103 S N 0.141 115.876 115.700 0.060 0.000 2.348 103 S HA -0.082 4.388 4.470 -0.001 0.000 0.221 103 S C 2.335 176.991 174.600 0.094 0.000 1.033 103 S CA 0.934 59.179 58.200 0.075 0.000 1.010 103 S CB -0.307 62.914 63.200 0.034 0.000 0.891 103 S HN 0.334 nan 8.310 nan 0.000 0.442 104 R N 1.297 121.839 120.500 0.070 0.000 2.134 104 R HA -0.162 4.178 4.340 -0.001 0.000 0.248 104 R C 2.031 178.375 176.300 0.073 0.000 1.143 104 R CA 1.872 58.028 56.100 0.092 0.000 0.957 104 R CB -1.012 29.356 30.300 0.113 0.000 0.867 104 R HN 0.369 nan 8.270 nan 0.000 0.441 105 V N 1.254 121.211 119.914 0.071 0.000 2.379 105 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 105 V C 2.561 178.635 176.094 -0.033 0.000 1.044 105 V CA 1.518 63.832 62.300 0.023 0.000 1.036 105 V CB -0.404 31.476 31.823 0.094 0.000 0.664 105 V HN 0.259 nan 8.190 nan 0.000 0.453 106 L N -0.379 120.893 121.223 0.082 0.000 2.046 106 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 106 L C 2.452 179.348 176.870 0.042 0.000 1.077 106 L CA 1.087 55.995 54.840 0.113 0.000 0.747 106 L CB -0.614 41.585 42.059 0.232 0.000 0.896 106 L HN 0.183 nan 8.230 nan 0.000 0.432 107 V N -0.333 119.629 119.914 0.080 0.000 2.515 107 V HA -0.273 3.847 4.120 -0.001 0.000 0.250 107 V C 2.074 178.174 176.094 0.011 0.000 1.058 107 V CA 1.975 64.335 62.300 0.099 0.000 1.064 107 V CB -0.404 31.540 31.823 0.202 0.000 0.675 107 V HN 0.463 nan 8.190 nan 0.000 0.461 108 D N -0.281 120.102 120.400 -0.028 0.000 2.249 108 D HA 0.021 4.661 4.640 -0.001 0.000 0.205 108 D C 2.085 178.276 176.300 -0.181 0.000 0.962 108 D CA 1.079 55.034 54.000 -0.075 0.000 0.860 108 D CB 0.131 40.894 40.800 -0.062 0.000 0.955 108 D HN 0.334 nan 8.370 nan 0.000 0.505 109 A N 1.323 123.973 122.820 -0.283 0.000 1.835 109 A HA -0.199 4.120 4.320 -0.001 0.000 0.215 109 A C 2.160 179.598 177.584 -0.243 0.000 1.199 109 A CA 2.152 53.920 52.037 -0.449 0.000 0.615 109 A CB -0.762 17.829 19.000 -0.681 0.000 0.838 109 A HN 0.391 nan 8.150 nan 0.000 0.444 110 R N -0.229 120.155 120.500 -0.194 0.000 2.249 110 R HA -0.125 4.215 4.340 -0.001 0.000 0.230 110 R C 1.470 177.624 176.300 -0.243 0.000 1.121 110 R CA 1.786 57.758 56.100 -0.215 0.000 0.997 110 R CB -0.604 29.508 30.300 -0.314 0.000 0.867 110 R HN 0.512 nan 8.270 nan 0.000 0.465 111 D N 0.862 121.136 120.400 -0.210 0.000 2.110 111 D HA -0.067 4.573 4.640 -0.001 0.000 0.202 111 D C 1.297 177.538 176.300 -0.098 0.000 0.975 111 D CA 0.983 54.898 54.000 -0.142 0.000 0.839 111 D CB 0.139 40.893 40.800 -0.076 0.000 0.996 111 D HN 0.008 nan 8.370 nan 0.000 0.464 112 K N -0.037 120.302 120.400 -0.102 0.000 2.439 112 K HA 0.044 4.364 4.320 -0.001 0.000 0.197 112 K C 1.515 178.079 176.600 -0.060 0.000 1.041 112 K CA 0.312 56.553 56.287 -0.076 0.000 0.970 112 K CB 0.158 32.604 32.500 -0.091 0.000 0.773 112 K HN 0.362 nan 8.250 nan 0.000 0.479 113 L N -0.811 120.369 121.223 -0.072 0.000 2.640 113 L HA 0.155 4.495 4.340 -0.001 0.000 0.230 113 L C 1.147 177.991 176.870 -0.045 0.000 1.123 113 L CA 0.286 55.104 54.840 -0.037 0.000 0.900 113 L CB 0.142 42.193 42.059 -0.013 0.000 1.146 113 L HN 0.280 nan 8.230 nan 0.000 0.484 114 G N 1.096 109.855 108.800 -0.068 0.000 2.184 114 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.264 114 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.264 114 G C 0.427 175.273 174.900 -0.091 0.000 0.975 114 G CA -0.049 45.011 45.100 -0.065 0.000 0.642 114 G HN 0.296 nan 8.290 nan 0.000 0.536 115 I N 3.512 124.013 120.570 -0.115 0.000 2.752 115 I HA 0.153 4.322 4.170 -0.001 0.000 0.289 115 I C -0.876 175.116 176.117 -0.208 0.000 1.197 115 I CA -1.218 60.004 61.300 -0.130 0.000 1.432 115 I CB 0.390 38.316 38.000 -0.124 0.000 1.359 115 I HN 0.044 nan 8.210 nan 0.000 0.571 116 P HA 0.047 nan 4.420 nan 0.000 0.276 116 P C -1.091 176.122 177.300 -0.144 0.000 1.252 116 P CA -0.451 62.577 63.100 -0.120 0.000 0.802 116 P CB 0.481 32.171 31.700 -0.017 0.000 1.035 117 W N 0.182 121.481 121.300 -0.001 0.000 2.184 117 W HA 0.239 4.898 4.660 -0.001 0.000 0.338 117 W C 2.214 178.692 176.519 -0.067 0.000 1.257 117 W CA -0.061 57.277 57.345 -0.011 0.000 1.243 117 W CB 0.248 29.719 29.460 0.018 0.000 1.122 117 W HN 0.512 nan 8.180 nan 0.000 0.585 118 Q N 0.571 120.450 119.800 0.131 0.000 1.969 118 Q HA -0.130 4.209 4.340 -0.001 0.000 0.198 118 Q C -0.309 175.539 176.000 -0.254 0.000 0.978 118 Q CA 1.279 56.978 55.803 -0.173 0.000 0.830 118 Q CB -0.085 28.414 28.738 -0.397 0.000 0.896 118 Q HN 0.563 nan 8.270 nan 0.000 0.431 119 H N -0.308 118.848 119.070 0.143 0.000 2.581 119 H HA 0.161 4.717 4.556 -0.001 0.000 0.308 119 H C 0.673 176.011 175.328 0.017 0.000 1.040 119 H CA 0.054 56.141 56.048 0.065 0.000 1.231 119 H CB 1.650 31.427 29.762 0.024 0.000 1.396 119 H HN 0.231 nan 8.280 nan 0.000 0.467 120 S N 1.935 117.686 115.700 0.084 0.000 2.507 120 S HA -0.165 4.305 4.470 -0.001 0.000 0.235 120 S C 1.306 175.749 174.600 -0.260 0.000 0.988 120 S CA 0.749 58.900 58.200 -0.082 0.000 0.944 120 S CB -0.075 63.145 63.200 0.033 0.000 0.762 120 S HN 0.684 nan 8.310 nan 0.000 0.526 121 E N 2.096 122.210 120.200 -0.144 0.000 2.118 121 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 121 E C 1.588 178.012 176.600 -0.293 0.000 0.992 121 E CA 1.140 57.436 56.400 -0.174 0.000 0.804 121 E CB -0.306 29.345 29.700 -0.082 0.000 0.741 121 E HN 0.502 nan 8.360 nan 0.000 0.458 122 N N 1.116 119.615 118.700 -0.335 0.000 2.430 122 N HA -0.207 4.533 4.740 -0.001 0.000 0.186 122 N C 1.575 176.563 175.510 -0.870 0.000 1.032 122 N CA 1.027 53.839 53.050 -0.397 0.000 0.893 122 N CB -0.185 38.093 38.487 -0.349 0.000 0.957 122 N HN 0.231 nan 8.380 nan 0.000 0.442 123 E N 1.847 121.342 120.200 -1.174 0.000 2.113 123 E HA -0.240 4.110 4.350 -0.001 0.000 0.210 123 E C 1.364 177.792 176.600 -0.286 0.000 1.040 123 E CA 1.843 57.831 56.400 -0.687 0.000 0.847 123 E CB -0.086 29.395 29.700 -0.365 0.000 0.755 123 E HN 0.374 nan 8.360 nan 0.000 0.459 124 K N -1.376 118.847 120.400 -0.295 0.000 2.211 124 K HA -0.117 4.202 4.320 -0.001 0.000 0.203 124 K C 2.269 178.754 176.600 -0.192 0.000 1.050 124 K CA 1.397 57.551 56.287 -0.222 0.000 0.945 124 K CB -0.310 32.016 32.500 -0.290 0.000 0.732 124 K HN 0.418 nan 8.250 nan 0.000 0.451 125 H N 0.042 119.047 119.070 -0.108 0.000 2.326 125 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 125 H C 2.400 177.788 175.328 0.100 0.000 1.081 125 H CA 1.311 57.343 56.048 -0.028 0.000 1.334 125 H CB -0.302 29.424 29.762 -0.060 0.000 1.385 125 H HN 0.325 nan 8.280 nan 0.000 0.504 126 G N 0.985 109.905 108.800 0.199 0.000 2.469 126 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 126 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 126 G C 1.588 176.635 174.900 0.244 0.000 1.150 126 G CA 1.189 46.467 45.100 0.296 0.000 0.763 126 G HN 0.185 nan 8.290 nan 0.000 0.561 127 M N -0.347 119.359 119.600 0.177 0.000 2.144 127 M HA -0.040 4.439 4.480 -0.001 0.000 0.260 127 M C 2.317 178.732 176.300 0.191 0.000 1.067 127 M CA 0.892 56.284 55.300 0.153 0.000 1.095 127 M CB -1.086 31.574 32.600 0.099 0.000 1.365 127 M HN 0.280 nan 8.290 nan 0.000 0.406 128 F N 0.510 120.505 119.950 0.074 0.000 2.333 128 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 128 F C 1.976 177.904 175.800 0.213 0.000 1.083 128 F CA 1.151 59.199 58.000 0.080 0.000 1.395 128 F CB -0.083 38.930 39.000 0.022 0.000 1.056 128 F HN 0.010 nan 8.300 nan 0.000 0.529 129 L N -1.561 119.838 121.223 0.293 0.000 2.253 129 L HA -0.113 4.226 4.340 -0.001 0.000 0.205 129 L C 2.360 179.349 176.870 0.198 0.000 1.078 129 L CA 0.010 55.004 54.840 0.257 0.000 0.805 129 L CB -0.434 41.754 42.059 0.214 0.000 0.963 129 L HN -0.031 nan 8.230 nan 0.000 0.459 130 M N 0.202 119.899 119.600 0.162 0.000 2.204 130 M HA -0.287 4.192 4.480 -0.001 0.000 0.255 130 M C 2.081 178.449 176.300 0.113 0.000 1.073 130 M CA 2.299 57.675 55.300 0.126 0.000 1.084 130 M CB -1.312 31.350 32.600 0.104 0.000 1.289 130 M HN 0.300 nan 8.290 nan 0.000 0.419 131 A N -1.016 121.857 122.820 0.088 0.000 2.291 131 A HA 0.088 4.407 4.320 -0.001 0.000 0.220 131 A C 0.453 178.075 177.584 0.065 0.000 1.262 131 A CA -0.392 51.675 52.037 0.050 0.000 0.867 131 A CB -1.082 17.923 19.000 0.009 0.000 0.888 131 A HN 0.333 nan 8.150 nan 0.000 0.487 132 F N 0.561 120.508 119.950 -0.005 0.000 2.429 132 F HA 0.500 5.027 4.527 -0.000 0.000 0.348 132 F C 0.308 176.095 175.800 -0.022 0.000 1.109 132 F CA -0.077 57.908 58.000 -0.025 0.000 1.232 132 F CB 0.556 39.502 39.000 -0.090 0.000 1.157 132 F HN 0.278 nan 8.300 nan 0.000 0.564 133 E N 3.846 123.498 120.200 -0.913 0.000 2.354 133 E HA 0.157 4.506 4.350 -0.001 0.000 0.283 133 E C -1.581 174.628 176.600 -0.653 0.000 0.938 133 E CA -0.538 55.541 56.400 -0.535 0.000 0.777 133 E CB 1.400 30.960 29.700 -0.233 0.000 1.222 133 E HN 0.616 nan 8.360 nan 0.000 0.423 134 N N 2.838 121.341 118.700 -0.328 0.000 2.475 134 N HA 0.058 4.798 4.740 -0.001 0.000 0.272 134 N C -1.478 174.000 175.510 -0.054 0.000 1.482 134 N CA -0.191 52.753 53.050 -0.177 0.000 0.863 134 N CB 0.519 38.964 38.487 -0.070 0.000 1.400 134 N HN 0.389 nan 8.380 nan 0.000 0.489 135 K N 0.428 120.797 120.400 -0.052 0.000 2.402 135 K HA 0.424 4.743 4.320 -0.001 0.000 0.285 135 K C 0.597 177.189 176.600 -0.013 0.000 1.054 135 K CA 0.485 56.764 56.287 -0.013 0.000 1.001 135 K CB 0.546 33.041 32.500 -0.010 0.000 0.946 135 K HN 0.096 nan 8.250 nan 0.000 0.473 136 A N 1.722 124.544 122.820 0.002 0.000 2.861 136 A HA -0.166 4.154 4.320 -0.001 0.000 0.261 136 A C 0.578 178.159 177.584 -0.005 0.000 1.351 136 A CA 1.146 53.185 52.037 0.002 0.000 0.904 136 A CB -2.133 16.867 19.000 0.000 0.000 1.076 136 A HN 1.068 nan 8.150 nan 0.000 0.729 137 G N -3.006 105.788 108.800 -0.010 0.000 2.820 137 G HA2 0.767 4.727 3.960 -0.001 0.000 0.291 137 G HA3 0.767 4.727 3.960 -0.001 0.000 0.291 137 G C 0.091 174.993 174.900 0.003 0.000 1.323 137 G CA 0.070 45.161 45.100 -0.015 0.000 1.055 137 G HN 1.065 nan 8.290 nan 0.000 0.520 138 L N -0.595 120.632 121.223 0.006 0.000 3.912 138 L HA 0.483 4.823 4.340 -0.001 0.000 0.199 138 L C -1.791 175.097 176.870 0.031 0.000 1.172 138 L CA -0.044 54.806 54.840 0.016 0.000 1.013 138 L CB 0.296 42.358 42.059 0.004 0.000 1.692 138 L HN 0.360 nan 8.230 nan 0.000 0.705 139 P HA 0.129 nan 4.420 nan 0.000 0.267 139 P C -1.183 176.165 177.300 0.079 0.000 1.209 139 P CA 0.595 63.718 63.100 0.039 0.000 0.763 139 P CB 0.742 32.457 31.700 0.025 0.000 0.816 140 V N 4.427 124.415 119.914 0.123 0.000 2.376 140 V HA 0.194 4.313 4.120 -0.001 0.000 0.287 140 V C 0.385 176.619 176.094 0.232 0.000 1.015 140 V CA -0.506 61.907 62.300 0.189 0.000 0.834 140 V CB 1.249 33.222 31.823 0.251 0.000 1.001 140 V HN 0.443 nan 8.190 nan 0.000 0.428 141 E N 6.003 126.307 120.200 0.173 0.000 2.314 141 E HA 0.358 4.707 4.350 -0.001 0.000 0.262 141 E C -1.759 174.920 176.600 0.133 0.000 1.093 141 E CA -1.713 54.785 56.400 0.163 0.000 0.908 141 E CB 0.787 30.550 29.700 0.106 0.000 1.091 141 E HN 0.301 nan 8.360 nan 0.000 0.425 142 P HA -0.207 nan 4.420 nan 0.000 0.216 142 P C 0.740 178.057 177.300 0.028 0.000 1.150 142 P CA 1.682 64.838 63.100 0.094 0.000 0.837 142 P CB 0.134 31.953 31.700 0.199 0.000 0.786 143 A N -0.427 122.430 122.820 0.063 0.000 1.865 143 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 143 A C 2.234 179.859 177.584 0.069 0.000 1.191 143 A CA 2.835 54.906 52.037 0.057 0.000 0.623 143 A CB -2.016 17.019 19.000 0.058 0.000 0.826 143 A HN 0.193 nan 8.150 nan 0.000 0.444 144 T N -0.845 113.770 114.554 0.102 0.000 2.624 144 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 144 T C 1.665 176.520 174.700 0.258 0.000 1.041 144 T CA 1.800 64.015 62.100 0.193 0.000 1.159 144 T CB -0.513 68.489 68.868 0.222 0.000 0.863 144 T HN 0.472 nan 8.240 nan 0.000 0.434 145 F N 1.549 121.426 119.950 -0.121 0.000 2.146 145 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 145 F C 2.675 178.422 175.800 -0.089 0.000 1.096 145 F CA 1.132 58.974 58.000 -0.263 0.000 1.275 145 F CB -0.234 38.109 39.000 -1.095 0.000 1.008 145 F HN 0.105 nan 8.300 nan 0.000 0.480 146 Q N 0.347 120.108 119.800 -0.064 0.000 2.226 146 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 146 Q C 2.237 178.164 176.000 -0.121 0.000 0.975 146 Q CA 1.584 57.332 55.803 -0.092 0.000 0.866 146 Q CB -0.243 28.492 28.738 -0.005 0.000 0.915 146 Q HN 0.505 nan 8.270 nan 0.000 0.440 147 L N -0.795 120.384 121.223 -0.073 0.000 2.079 147 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 147 L C 1.619 178.367 176.870 -0.204 0.000 1.081 147 L CA 1.341 56.105 54.840 -0.128 0.000 0.752 147 L CB -0.412 41.584 42.059 -0.105 0.000 0.896 147 L HN 0.325 nan 8.230 nan 0.000 0.433 148 Y N -1.686 118.533 120.300 -0.135 0.000 2.544 148 Y HA -0.046 4.504 4.550 -0.001 0.000 0.286 148 Y C 2.308 177.991 175.900 -0.361 0.000 1.141 148 Y CA -0.023 57.975 58.100 -0.171 0.000 1.299 148 Y CB -0.313 37.976 38.460 -0.285 0.000 1.030 148 Y HN -0.129 nan 8.280 nan 0.000 0.543 149 V N 1.221 120.944 119.914 -0.317 0.000 2.287 149 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 149 V C -0.386 175.602 176.094 -0.177 0.000 1.053 149 V CA 1.963 64.088 62.300 -0.292 0.000 1.027 149 V CB -1.554 30.138 31.823 -0.219 0.000 0.646 149 V HN 0.298 nan 8.190 nan 0.000 0.447 150 P HA -0.120 nan 4.420 nan 0.000 0.217 150 P C 1.644 178.829 177.300 -0.191 0.000 1.150 150 P CA 1.917 64.922 63.100 -0.158 0.000 0.832 150 P CB -0.127 31.477 31.700 -0.161 0.000 0.787 151 A N -0.525 122.202 122.820 -0.154 0.000 1.873 151 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 151 A C 2.216 179.742 177.584 -0.096 0.000 1.186 151 A CA 1.371 53.355 52.037 -0.089 0.000 0.616 151 A CB -1.625 17.425 19.000 0.084 0.000 0.823 151 A HN 0.089 nan 8.150 nan 0.000 0.442 152 L N -0.691 120.501 121.223 -0.051 0.000 2.012 152 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 152 L C 2.916 179.798 176.870 0.020 0.000 1.073 152 L CA 1.667 56.497 54.840 -0.017 0.000 0.748 152 L CB -0.574 41.434 42.059 -0.084 0.000 0.891 152 L HN 0.477 nan 8.230 nan 0.000 0.431 153 S N -0.475 115.210 115.700 -0.025 0.000 2.368 153 S HA -0.197 4.272 4.470 -0.001 0.000 0.225 153 S C 2.108 176.711 174.600 0.005 0.000 1.030 153 S CA 1.278 59.494 58.200 0.027 0.000 0.999 153 S CB -0.138 63.050 63.200 -0.020 0.000 0.844 153 S HN 0.432 nan 8.310 nan 0.000 0.459 154 A N 1.291 124.023 122.820 -0.147 0.000 1.877 154 A HA 0.060 4.379 4.320 -0.001 0.000 0.216 154 A C 2.218 179.762 177.584 -0.066 0.000 1.186 154 A CA 1.454 53.354 52.037 -0.229 0.000 0.620 154 A CB -0.859 17.712 19.000 -0.714 0.000 0.822 154 A HN 0.560 nan 8.150 nan 0.000 0.443 155 L N -1.882 119.338 121.223 -0.006 0.000 2.046 155 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 155 L C 2.596 179.629 176.870 0.271 0.000 1.077 155 L CA 1.553 56.507 54.840 0.189 0.000 0.747 155 L CB -0.473 41.732 42.059 0.242 0.000 0.896 155 L HN 0.772 nan 8.230 nan 0.000 0.432 156 W N 1.276 122.590 121.300 0.023 0.000 2.374 156 W HA -0.208 4.451 4.660 -0.002 0.000 0.288 156 W C 2.399 178.929 176.519 0.018 0.000 1.218 156 W CA 0.920 58.272 57.345 0.012 0.000 1.245 156 W CB 0.046 29.492 29.460 -0.022 0.000 1.126 156 W HN 0.107 nan 8.180 nan 0.000 0.545 157 R N 0.162 120.646 120.500 -0.026 0.000 2.148 157 R HA -0.095 4.244 4.340 -0.001 0.000 0.227 157 R C 0.819 177.084 176.300 -0.058 0.000 1.103 157 R CA 0.689 56.719 56.100 -0.116 0.000 0.983 157 R CB -0.586 29.700 30.300 -0.023 0.000 0.874 157 R HN -0.032 nan 8.270 nan 0.000 0.451 158 D N 0.651 121.078 120.400 0.046 0.000 2.434 158 D HA -0.051 4.588 4.640 -0.001 0.000 0.252 158 D C 0.854 177.143 176.300 -0.018 0.000 1.185 158 D CA 0.173 54.224 54.000 0.086 0.000 0.886 158 D CB 1.090 42.044 40.800 0.257 0.000 1.148 158 D HN 0.147 nan 8.370 nan 0.000 0.483 159 S N 2.488 118.150 115.700 -0.065 0.000 2.419 159 S HA -0.107 4.363 4.470 -0.001 0.000 0.233 159 S C 2.037 176.610 174.600 -0.044 0.000 1.016 159 S CA 0.829 58.978 58.200 -0.084 0.000 0.974 159 S CB -0.275 62.873 63.200 -0.088 0.000 0.786 159 S HN 0.566 nan 8.310 nan 0.000 0.492 160 G N 2.209 110.999 108.800 -0.018 0.000 2.442 160 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.219 160 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.219 160 G C 1.371 176.255 174.900 -0.028 0.000 1.141 160 G CA 1.043 46.119 45.100 -0.041 0.000 0.763 160 G HN 0.491 nan 8.290 nan 0.000 0.554 161 I N 0.394 120.990 120.570 0.042 0.000 2.277 161 I HA -0.005 4.165 4.170 -0.001 0.000 0.243 161 I C 2.821 179.053 176.117 0.191 0.000 1.094 161 I CA 0.743 62.120 61.300 0.128 0.000 1.393 161 I CB -0.903 37.242 38.000 0.241 0.000 1.078 161 I HN 0.166 nan 8.210 nan 0.000 0.417 162 R N 0.588 121.126 120.500 0.064 0.000 2.105 162 R HA -0.217 4.123 4.340 -0.001 0.000 0.239 162 R C 2.091 178.485 176.300 0.157 0.000 1.135 162 R CA 1.317 57.435 56.100 0.030 0.000 0.967 162 R CB -0.324 29.804 30.300 -0.287 0.000 0.861 162 R HN 0.475 nan 8.270 nan 0.000 0.442 163 E N 0.531 120.781 120.200 0.083 0.000 2.150 163 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 163 E C 1.844 178.519 176.600 0.124 0.000 0.985 163 E CA 0.973 57.421 56.400 0.080 0.000 0.814 163 E CB 0.057 29.771 29.700 0.024 0.000 0.752 163 E HN 0.336 nan 8.360 nan 0.000 0.466 164 A N 0.609 123.521 122.820 0.153 0.000 1.930 164 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 164 A C 1.925 179.710 177.584 0.334 0.000 1.175 164 A CA 1.030 53.194 52.037 0.211 0.000 0.627 164 A CB -0.805 18.291 19.000 0.159 0.000 0.815 164 A HN 0.474 nan 8.150 nan 0.000 0.443 165 F N 1.542 121.626 119.950 0.224 0.000 2.234 165 F HA -0.127 4.400 4.527 -0.001 0.000 0.299 165 F C 2.336 178.203 175.800 0.111 0.000 1.087 165 F CA 1.666 59.798 58.000 0.220 0.000 1.340 165 F CB -0.087 39.099 39.000 0.310 0.000 1.031 165 F HN 0.206 nan 8.300 nan 0.000 0.500 166 S N 0.244 116.037 115.700 0.155 0.000 2.423 166 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 166 S C 1.507 176.060 174.600 -0.079 0.000 1.014 166 S CA 0.900 59.112 58.200 0.020 0.000 0.965 166 S CB -0.341 62.907 63.200 0.079 0.000 0.785 166 S HN 0.410 nan 8.310 nan 0.000 0.495 167 R N 1.025 121.506 120.500 -0.032 0.000 2.480 167 R HA 0.281 4.620 4.340 -0.001 0.000 0.277 167 R C 1.822 177.983 176.300 -0.231 0.000 1.008 167 R CA -0.236 55.833 56.100 -0.052 0.000 1.090 167 R CB -0.070 30.269 30.300 0.066 0.000 1.234 167 R HN 0.302 nan 8.270 nan 0.000 0.549 168 R N 1.545 121.773 120.500 -0.453 0.000 2.133 168 R HA -0.239 4.101 4.340 -0.001 0.000 0.245 168 R C 1.827 177.531 176.300 -0.993 0.000 1.137 168 R CA 2.560 58.104 56.100 -0.927 0.000 0.947 168 R CB -0.334 29.484 30.300 -0.803 0.000 0.865 168 R HN 0.288 nan 8.270 nan 0.000 0.437 169 S N 0.002 115.380 115.700 -0.537 0.000 2.493 169 S HA -0.104 4.365 4.470 -0.001 0.000 0.243 169 S C 1.189 175.628 174.600 -0.268 0.000 0.991 169 S CA 1.270 59.249 58.200 -0.368 0.000 0.957 169 S CB -0.179 62.869 63.200 -0.253 0.000 0.756 169 S HN 0.535 nan 8.310 nan 0.000 0.521 170 E N 0.444 120.490 120.200 -0.256 0.000 2.511 170 E HA 0.149 4.499 4.350 -0.001 0.000 0.196 170 E C 0.318 176.997 176.600 0.131 0.000 1.066 170 E CA 0.452 56.845 56.400 -0.012 0.000 0.871 170 E CB -0.114 29.664 29.700 0.130 0.000 0.863 170 E HN 0.899 nan 8.360 nan 0.000 0.520 171 F N -2.083 117.854 119.950 -0.021 0.000 3.578 171 F HA 0.437 4.964 4.527 -0.000 0.000 0.328 171 F C -1.152 174.642 175.800 -0.011 0.000 1.214 171 F CA -1.377 56.618 58.000 -0.008 0.000 0.929 171 F CB 0.809 39.809 39.000 0.001 0.000 1.612 171 F HN -0.444 nan 8.300 nan 0.000 0.524 172 Q N 1.774 121.760 119.800 0.310 0.000 2.327 172 Q HA 0.659 4.998 4.340 -0.001 0.000 0.270 172 Q C -1.825 174.315 176.000 0.234 0.000 1.022 172 Q CA -0.426 55.467 55.803 0.150 0.000 0.773 172 Q CB 2.229 31.048 28.738 0.136 0.000 1.251 172 Q HN 0.729 nan 8.270 nan 0.000 0.457 173 L N 0.580 121.851 121.223 0.080 0.000 2.676 173 L HA 0.491 4.831 4.340 -0.001 0.000 0.262 173 L C -0.541 176.365 176.870 0.060 0.000 0.932 173 L CA -0.040 54.882 54.840 0.137 0.000 0.932 173 L CB 1.955 44.162 42.059 0.247 0.000 1.355 173 L HN 0.595 nan 8.230 nan 0.000 0.421 174 G N 3.714 112.572 108.800 0.097 0.000 2.404 174 G HA2 0.241 4.200 3.960 -0.001 0.000 0.289 174 G HA3 0.241 4.200 3.960 -0.001 0.000 0.289 174 G C 0.833 175.808 174.900 0.125 0.000 1.074 174 G CA 0.286 45.436 45.100 0.084 0.000 1.210 174 G HN 0.820 nan 8.290 nan 0.000 0.434 175 E N 2.345 122.606 120.200 0.101 0.000 2.455 175 E HA -0.186 4.164 4.350 -0.001 0.000 0.202 175 E C 1.801 178.535 176.600 0.224 0.000 1.045 175 E CA 0.994 57.538 56.400 0.240 0.000 0.872 175 E CB -0.416 29.362 29.700 0.129 0.000 0.792 175 E HN 0.396 nan 8.360 nan 0.000 0.542 176 S N 0.069 115.828 115.700 0.098 0.000 2.488 176 S HA -0.110 4.360 4.470 -0.001 0.000 0.246 176 S C 1.749 176.355 174.600 0.011 0.000 0.992 176 S CA 0.996 59.193 58.200 -0.007 0.000 0.963 176 S CB -0.357 62.855 63.200 0.021 0.000 0.754 176 S HN 0.271 nan 8.310 nan 0.000 0.519 177 V N 1.459 121.450 119.914 0.129 0.000 2.343 177 V HA -0.158 3.962 4.120 -0.001 0.000 0.247 177 V C 2.592 178.564 176.094 -0.204 0.000 1.051 177 V CA 2.029 64.381 62.300 0.085 0.000 1.036 177 V CB -0.672 31.216 31.823 0.109 0.000 0.654 177 V HN 0.499 nan 8.190 nan 0.000 0.451 178 K N -0.444 119.754 120.400 -0.337 0.000 2.032 178 K HA -0.259 4.061 4.320 -0.001 0.000 0.209 178 K C 2.291 178.655 176.600 -0.394 0.000 1.048 178 K CA 2.250 58.145 56.287 -0.653 0.000 0.927 178 K CB -0.416 31.719 32.500 -0.609 0.000 0.712 178 K HN 0.578 nan 8.250 nan 0.000 0.441 179 Y N 0.497 120.573 120.300 -0.374 0.000 2.151 179 Y HA -0.292 4.257 4.550 -0.002 0.000 0.284 179 Y C 1.768 177.467 175.900 -0.334 0.000 1.166 179 Y CA 2.075 59.953 58.100 -0.370 0.000 1.163 179 Y CB -0.494 37.657 38.460 -0.514 0.000 0.974 179 Y HN 0.048 nan 8.280 nan 0.000 0.511 180 F N -0.314 119.499 119.950 -0.228 0.000 2.084 180 F HA -0.191 4.336 4.527 0.001 0.000 0.296 180 F C 2.310 177.887 175.800 -0.371 0.000 1.111 180 F CA 1.043 58.857 58.000 -0.309 0.000 1.224 180 F CB -0.625 38.305 39.000 -0.115 0.000 0.991 180 F HN -0.027 nan 8.300 nan 0.000 0.471 181 L N -0.052 120.984 121.223 -0.313 0.000 2.187 181 L HA -0.251 4.089 4.340 -0.001 0.000 0.213 181 L C 1.868 178.443 176.870 -0.492 0.000 1.100 181 L CA 0.989 55.458 54.840 -0.618 0.000 0.765 181 L CB -0.575 40.661 42.059 -1.371 0.000 0.904 181 L HN 0.158 nan 8.230 nan 0.000 0.437 182 D N 0.489 120.688 120.400 -0.336 0.000 2.178 182 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 182 D C 0.771 177.042 176.300 -0.047 0.000 0.974 182 D CA 1.214 55.230 54.000 0.026 0.000 0.841 182 D CB -0.188 40.611 40.800 -0.001 0.000 0.953 182 D HN 0.581 nan 8.370 nan 0.000 0.478 183 N N 0.040 118.625 118.700 -0.191 0.000 2.599 183 N HA 0.075 4.815 4.740 -0.001 0.000 0.309 183 N C 0.806 176.246 175.510 -0.117 0.000 1.743 183 N CA -0.225 52.736 53.050 -0.148 0.000 0.918 183 N CB 0.326 38.686 38.487 -0.211 0.000 1.339 183 N HN -0.132 nan 8.380 nan 0.000 0.493 184 L N -0.171 121.009 121.223 -0.073 0.000 2.261 184 L HA -0.048 4.291 4.340 -0.001 0.000 0.216 184 L C 1.138 177.995 176.870 -0.021 0.000 1.114 184 L CA 1.781 56.601 54.840 -0.033 0.000 0.777 184 L CB -0.403 41.649 42.059 -0.011 0.000 0.910 184 L HN 0.345 nan 8.230 nan 0.000 0.440 185 D N 0.043 120.434 120.400 -0.015 0.000 2.144 185 D HA -0.207 4.432 4.640 -0.001 0.000 0.199 185 D C 2.060 178.363 176.300 0.006 0.000 0.984 185 D CA 1.697 55.698 54.000 0.002 0.000 0.834 185 D CB 0.156 40.962 40.800 0.010 0.000 0.955 185 D HN 0.603 nan 8.370 nan 0.000 0.465 186 R N 0.015 120.509 120.500 -0.009 0.000 2.265 186 R HA 0.180 4.519 4.340 -0.001 0.000 0.194 186 R C 2.139 178.385 176.300 -0.090 0.000 0.931 186 R CA 0.169 56.285 56.100 0.028 0.000 1.032 186 R CB -0.270 30.081 30.300 0.084 0.000 0.980 186 R HN 0.092 nan 8.270 nan 0.000 0.497 187 I N 1.298 121.679 120.570 -0.314 0.000 2.333 187 I HA -0.001 4.168 4.170 -0.001 0.000 0.246 187 I C 2.224 178.152 176.117 -0.315 0.000 1.106 187 I CA 1.416 62.192 61.300 -0.874 0.000 1.411 187 I CB -0.239 37.399 38.000 -0.603 0.000 1.082 187 I HN 0.393 nan 8.210 nan 0.000 0.420 188 G N 1.018 109.815 108.800 -0.005 0.000 2.848 188 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.208 188 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.208 188 G C 0.698 175.661 174.900 0.105 0.000 1.152 188 G CA -0.311 44.875 45.100 0.142 0.000 0.789 188 G HN 0.487 nan 8.290 nan 0.000 0.531 189 Q N 0.112 119.969 119.800 0.095 0.000 2.392 189 Q HA 0.253 4.592 4.340 -0.001 0.000 0.262 189 Q C 0.855 176.965 176.000 0.184 0.000 1.003 189 Q CA -0.382 55.497 55.803 0.127 0.000 0.888 189 Q CB 0.837 29.659 28.738 0.141 0.000 1.260 189 Q HN 0.200 nan 8.270 nan 0.000 0.435 190 L N 1.284 122.598 121.223 0.150 0.000 2.093 190 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 190 L C 1.309 178.296 176.870 0.194 0.000 1.085 190 L CA 0.871 55.802 54.840 0.152 0.000 0.755 190 L CB -0.383 41.739 42.059 0.104 0.000 0.904 190 L HN 0.677 nan 8.230 nan 0.000 0.435 191 N N -0.750 118.073 118.700 0.204 0.000 2.327 191 N HA 0.013 4.753 4.740 -0.001 0.000 0.231 191 N C -0.312 175.377 175.510 0.299 0.000 1.130 191 N CA -0.260 52.925 53.050 0.225 0.000 0.845 191 N CB -0.129 38.471 38.487 0.188 0.000 1.073 191 N HN 0.213 nan 8.380 nan 0.000 0.496 192 Y N 0.433 120.833 120.300 0.166 0.000 2.620 192 Y HA 0.112 4.661 4.550 -0.001 0.000 0.330 192 Y C -0.628 175.330 175.900 0.097 0.000 1.186 192 Y CA 0.211 58.402 58.100 0.153 0.000 1.467 192 Y CB 0.152 38.688 38.460 0.127 0.000 1.262 192 Y HN -0.107 nan 8.280 nan 0.000 0.550 193 F N 6.860 126.432 119.950 -0.629 0.000 2.522 193 F HA 0.495 5.022 4.527 -0.001 0.000 0.324 193 F C -2.095 173.025 175.800 -1.134 0.000 1.077 193 F CA -2.586 54.978 58.000 -0.726 0.000 0.944 193 F CB 1.494 40.312 39.000 -0.302 0.000 1.175 193 F HN 0.457 nan 8.300 nan 0.000 0.468 194 P HA 0.188 nan 4.420 nan 0.000 0.275 194 P C -0.804 176.453 177.300 -0.071 0.000 1.228 194 P CA -0.410 62.477 63.100 -0.354 0.000 0.786 194 P CB 0.828 32.425 31.700 -0.172 0.000 0.927 195 S N 2.047 117.781 115.700 0.056 0.000 2.681 195 S HA 0.263 4.732 4.470 -0.001 0.000 0.270 195 S C 1.185 175.805 174.600 0.032 0.000 1.209 195 S CA -0.503 57.739 58.200 0.070 0.000 0.988 195 S CB 0.682 63.956 63.200 0.124 0.000 1.006 195 S HN 0.218 nan 8.310 nan 0.000 0.558 196 K N 0.265 120.680 120.400 0.026 0.000 2.032 196 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 196 K C 2.202 178.772 176.600 -0.051 0.000 1.048 196 K CA 1.697 57.978 56.287 -0.011 0.000 0.927 196 K CB -0.657 31.847 32.500 0.008 0.000 0.712 196 K HN 0.680 nan 8.250 nan 0.000 0.441 197 Q N 1.419 121.216 119.800 -0.006 0.000 2.119 197 Q HA -0.117 4.222 4.340 -0.001 0.000 0.201 197 Q C 1.444 177.414 176.000 -0.050 0.000 0.972 197 Q CA 1.567 57.340 55.803 -0.049 0.000 0.847 197 Q CB -0.098 28.645 28.738 0.008 0.000 0.903 197 Q HN 0.216 nan 8.270 nan 0.000 0.433 198 D N -0.204 120.294 120.400 0.162 0.000 2.104 198 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 198 D C 1.890 178.280 176.300 0.150 0.000 0.994 198 D CA 1.304 55.524 54.000 0.367 0.000 0.830 198 D CB -0.237 40.820 40.800 0.429 0.000 0.959 198 D HN 0.337 nan 8.370 nan 0.000 0.452 199 I N 0.614 121.137 120.570 -0.078 0.000 2.163 199 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 199 I C 2.464 178.378 176.117 -0.338 0.000 1.085 199 I CA 0.811 61.892 61.300 -0.364 0.000 1.347 199 I CB -0.188 37.401 38.000 -0.686 0.000 1.044 199 I HN -0.037 nan 8.210 nan 0.000 0.408 200 L N -0.125 120.943 121.223 -0.259 0.000 2.131 200 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 200 L C 2.350 179.117 176.870 -0.172 0.000 1.092 200 L CA 1.225 55.939 54.840 -0.211 0.000 0.759 200 L CB -0.375 41.573 42.059 -0.185 0.000 0.903 200 L HN 0.280 nan 8.230 nan 0.000 0.435 201 L N -0.655 120.455 121.223 -0.188 0.000 2.418 201 L HA 0.098 4.438 4.340 -0.001 0.000 0.218 201 L C 1.490 178.388 176.870 0.047 0.000 1.125 201 L CA -0.357 54.355 54.840 -0.214 0.000 0.835 201 L CB -0.267 41.415 42.059 -0.629 0.000 0.953 201 L HN 0.146 nan 8.230 nan 0.000 0.454 202 A N 0.547 123.469 122.820 0.170 0.000 2.448 202 A HA 0.326 4.646 4.320 -0.001 0.000 0.239 202 A C 0.177 177.822 177.584 0.101 0.000 1.080 202 A CA 0.072 52.232 52.037 0.205 0.000 0.779 202 A CB 0.250 19.300 19.000 0.083 0.000 1.026 202 A HN 0.262 nan 8.150 nan 0.000 0.499 203 R N 0.358 120.928 120.500 0.115 0.000 2.502 203 R HA 0.620 4.959 4.340 -0.001 0.000 0.300 203 R C -1.371 174.980 176.300 0.086 0.000 0.984 203 R CA -0.394 55.761 56.100 0.092 0.000 0.882 203 R CB 1.046 31.408 30.300 0.103 0.000 1.180 203 R HN 0.580 nan 8.270 nan 0.000 0.444 204 K N 2.848 123.297 120.400 0.082 0.000 2.443 204 K HA 0.712 5.032 4.320 -0.001 0.000 0.252 204 K C -1.368 175.277 176.600 0.076 0.000 0.933 204 K CA -0.476 55.858 56.287 0.078 0.000 0.792 204 K CB 2.101 34.651 32.500 0.082 0.000 1.185 204 K HN 0.720 nan 8.250 nan 0.000 0.425 205 A N 2.924 125.787 122.820 0.071 0.000 2.451 205 A HA 0.282 4.602 4.320 -0.001 0.000 0.266 205 A C -0.396 177.232 177.584 0.073 0.000 1.119 205 A CA 0.019 52.099 52.037 0.071 0.000 0.786 205 A CB -0.229 18.811 19.000 0.067 0.000 1.061 205 A HN 0.708 nan 8.150 nan 0.000 0.503 206 T N 4.191 118.794 114.554 0.081 0.000 2.738 206 T HA 0.193 4.543 4.350 -0.001 0.000 0.293 206 T C 0.760 175.511 174.700 0.085 0.000 0.913 206 T CA -0.163 61.989 62.100 0.086 0.000 1.103 206 T CB 0.465 69.390 68.868 0.096 0.000 0.880 206 T HN 0.555 nan 8.240 nan 0.000 0.526 207 K N 2.162 122.605 120.400 0.071 0.000 2.397 207 K HA 0.306 4.626 4.320 -0.001 0.000 0.202 207 K C 0.995 177.631 176.600 0.061 0.000 1.022 207 K CA -0.172 56.153 56.287 0.063 0.000 1.141 207 K CB 1.114 33.644 32.500 0.049 0.000 0.857 207 K HN 0.750 nan 8.250 nan 0.000 0.514 208 G N 0.093 108.934 108.800 0.068 0.000 2.976 208 G HA2 0.620 4.579 3.960 -0.001 0.000 0.276 208 G HA3 0.620 4.579 3.960 -0.001 0.000 0.276 208 G C -1.222 173.716 174.900 0.065 0.000 1.207 208 G CA -0.640 44.494 45.100 0.057 0.000 0.803 208 G HN 0.017 nan 8.290 nan 0.000 0.572 209 I N 0.081 120.678 120.570 0.045 0.000 2.646 209 I HA 0.573 4.743 4.170 -0.001 0.000 0.299 209 I C -0.762 175.386 176.117 0.051 0.000 1.036 209 I CA -1.187 60.139 61.300 0.042 0.000 1.074 209 I CB 2.550 40.553 38.000 0.005 0.000 1.258 209 I HN 0.350 nan 8.210 nan 0.000 0.430 210 V N 1.259 121.223 119.914 0.084 0.000 2.559 210 V HA 0.432 4.551 4.120 -0.001 0.000 0.289 210 V C -0.629 175.556 176.094 0.153 0.000 1.036 210 V CA -0.844 61.519 62.300 0.105 0.000 0.887 210 V CB 0.946 32.906 31.823 0.228 0.000 1.022 210 V HN 0.702 nan 8.190 nan 0.000 0.442 211 E N 3.732 123.945 120.200 0.021 0.000 2.373 211 E HA 0.417 4.767 4.350 -0.001 0.000 0.267 211 E C -0.669 175.866 176.600 -0.108 0.000 1.032 211 E CA -0.151 56.261 56.400 0.020 0.000 0.889 211 E CB 0.644 30.326 29.700 -0.029 0.000 0.984 211 E HN 0.758 nan 8.360 nan 0.000 0.425 212 H N 2.063 121.115 119.070 -0.030 0.000 2.924 212 H HA 0.178 4.734 4.556 -0.000 0.000 0.333 212 H C -1.188 173.914 175.328 -0.376 0.000 0.979 212 H CA -0.762 55.180 56.048 -0.176 0.000 1.326 212 H CB 1.334 31.080 29.762 -0.026 0.000 1.600 212 H HN 0.467 nan 8.280 nan 0.000 0.520 213 D N 3.838 123.949 120.400 -0.481 0.000 2.168 213 D HA 0.357 4.996 4.640 -0.001 0.000 0.246 213 D C -0.189 175.683 176.300 -0.713 0.000 1.050 213 D CA 0.036 53.809 54.000 -0.378 0.000 0.857 213 D CB 1.564 42.251 40.800 -0.188 0.000 1.169 213 D HN 0.235 nan 8.370 nan 0.000 0.453 214 F N -0.430 119.585 119.950 0.108 0.000 2.643 214 F HA 0.450 4.978 4.527 0.001 0.000 0.314 214 F C -0.283 175.582 175.800 0.108 0.000 1.096 214 F CA -1.134 56.911 58.000 0.075 0.000 0.953 214 F CB 1.652 40.661 39.000 0.014 0.000 1.345 214 F HN -0.081 nan 8.300 nan 0.000 0.468 215 V N 3.239 123.315 119.914 0.270 0.000 2.357 215 V HA 0.424 4.544 4.120 -0.001 0.000 0.281 215 V C -0.521 175.649 176.094 0.126 0.000 1.015 215 V CA -0.495 61.927 62.300 0.204 0.000 0.827 215 V CB 1.106 33.007 31.823 0.130 0.000 1.018 215 V HN 0.511 nan 8.190 nan 0.000 0.432 216 I N 5.346 125.974 120.570 0.097 0.000 2.339 216 I HA 0.458 4.628 4.170 -0.001 0.000 0.290 216 I C 0.415 176.563 176.117 0.051 0.000 0.994 216 I CA -0.800 60.435 61.300 -0.109 0.000 1.191 216 I CB 1.273 38.951 38.000 -0.537 0.000 1.343 216 I HN 0.456 nan 8.210 nan 0.000 0.458 217 K N 6.268 126.695 120.400 0.046 0.000 3.156 217 K HA -0.234 4.086 4.320 -0.001 0.000 0.266 217 K C 0.231 176.881 176.600 0.083 0.000 0.966 217 K CA 0.597 56.927 56.287 0.071 0.000 0.719 217 K CB -1.207 31.341 32.500 0.080 0.000 1.333 217 K HN 0.871 nan 8.250 nan 0.000 0.468 218 K N -2.239 118.210 120.400 0.081 0.000 3.341 218 K HA -0.218 4.102 4.320 -0.001 0.000 0.305 218 K C 0.174 176.824 176.600 0.084 0.000 1.270 218 K CA 1.574 57.904 56.287 0.072 0.000 0.897 218 K CB -1.474 31.055 32.500 0.049 0.000 1.264 218 K HN 0.436 nan 8.250 nan 0.000 0.468 219 I N 2.112 122.767 120.570 0.140 0.000 2.389 219 I HA 0.220 4.390 4.170 -0.001 0.000 0.288 219 I C -2.200 174.042 176.117 0.207 0.000 0.999 219 I CA -2.475 58.908 61.300 0.138 0.000 1.129 219 I CB 1.498 39.608 38.000 0.183 0.000 1.288 219 I HN -0.219 nan 8.210 nan 0.000 0.444 220 P HA 0.181 nan 4.420 nan 0.000 0.279 220 P C -0.766 176.586 177.300 0.086 0.000 1.318 220 P CA 0.176 63.348 63.100 0.119 0.000 0.819 220 P CB -0.011 31.716 31.700 0.045 0.000 0.927 221 F N 2.823 122.840 119.950 0.112 0.000 2.370 221 F HA 0.461 4.988 4.527 0.001 0.000 0.324 221 F C 1.351 177.245 175.800 0.158 0.000 1.116 221 F CA -0.116 57.976 58.000 0.154 0.000 1.123 221 F CB 1.545 40.680 39.000 0.225 0.000 1.238 221 F HN 0.136 nan 8.300 nan 0.000 0.536 222 K N 3.481 124.072 120.400 0.318 0.000 2.652 222 K HA 0.402 4.722 4.320 -0.001 0.000 0.249 222 K C -1.671 175.075 176.600 0.243 0.000 0.986 222 K CA -0.429 55.989 56.287 0.217 0.000 0.867 222 K CB 0.930 33.486 32.500 0.094 0.000 1.201 222 K HN 0.633 nan 8.250 nan 0.000 0.450 223 M N 3.628 123.412 119.600 0.306 0.000 2.404 223 M HA 0.418 4.897 4.480 -0.001 0.000 0.338 223 M C -0.712 175.720 176.300 0.219 0.000 1.150 223 M CA -1.276 54.192 55.300 0.280 0.000 1.016 223 M CB 2.060 34.884 32.600 0.373 0.000 1.672 223 M HN 0.157 nan 8.290 nan 0.000 0.448 224 V N 1.363 121.359 119.914 0.137 0.000 2.448 224 V HA 0.320 4.440 4.120 -0.001 0.000 0.295 224 V C -0.909 175.223 176.094 0.064 0.000 1.025 224 V CA -0.626 61.733 62.300 0.099 0.000 0.859 224 V CB 1.826 33.671 31.823 0.037 0.000 0.988 224 V HN 0.765 nan 8.190 nan 0.000 0.431 225 D N 3.446 123.904 120.400 0.098 0.000 2.217 225 D HA 0.623 5.263 4.640 -0.001 0.000 0.243 225 D C -0.814 175.514 176.300 0.047 0.000 1.054 225 D CA -0.077 53.957 54.000 0.057 0.000 0.838 225 D CB 2.019 42.869 40.800 0.084 0.000 1.162 225 D HN 0.367 nan 8.370 nan 0.000 0.472 226 V N 2.637 122.557 119.914 0.011 0.000 3.158 226 V HA 0.871 4.991 4.120 -0.001 0.000 0.311 226 V C 0.283 176.465 176.094 0.146 0.000 1.181 226 V CA -0.388 61.953 62.300 0.069 0.000 1.054 226 V CB 1.992 33.834 31.823 0.031 0.000 1.085 226 V HN 0.650 nan 8.190 nan 0.000 0.446 227 G N 0.529 109.473 108.800 0.241 0.000 2.444 227 G HA2 0.481 4.440 3.960 -0.001 0.000 0.268 227 G HA3 0.481 4.440 3.960 -0.001 0.000 0.268 227 G C 0.704 175.843 174.900 0.398 0.000 1.203 227 G CA 0.172 45.419 45.100 0.245 0.000 0.835 227 G HN 1.348 nan 8.290 nan 0.000 0.543 228 G N -0.106 108.868 108.800 0.289 0.000 2.921 228 G HA2 0.143 4.103 3.960 -0.001 0.000 0.213 228 G HA3 0.143 4.103 3.960 -0.001 0.000 0.213 228 G C 0.727 175.737 174.900 0.183 0.000 1.143 228 G CA -0.077 45.228 45.100 0.342 0.000 0.764 228 G HN 0.540 nan 8.290 nan 0.000 0.542 229 Q N 0.053 119.920 119.800 0.112 0.000 2.373 229 Q HA 0.388 4.728 4.340 -0.001 0.000 0.255 229 Q C 1.492 177.486 176.000 -0.011 0.000 0.980 229 Q CA -0.124 55.711 55.803 0.053 0.000 0.882 229 Q CB 0.982 29.752 28.738 0.053 0.000 1.249 229 Q HN 0.167 nan 8.270 nan 0.000 0.438 230 R N 0.385 120.874 120.500 -0.019 0.000 2.159 230 R HA -0.287 4.053 4.340 -0.001 0.000 0.252 230 R C 2.108 178.364 176.300 -0.074 0.000 1.144 230 R CA 2.044 58.110 56.100 -0.058 0.000 0.961 230 R CB -0.528 29.759 30.300 -0.023 0.000 0.877 230 R HN 0.850 nan 8.270 nan 0.000 0.444 231 S N 0.372 116.052 115.700 -0.033 0.000 2.382 231 S HA -0.160 4.309 4.470 -0.001 0.000 0.228 231 S C 1.855 176.435 174.600 -0.033 0.000 1.027 231 S CA 0.847 59.033 58.200 -0.022 0.000 0.991 231 S CB -0.095 63.108 63.200 0.004 0.000 0.823 231 S HN 0.256 nan 8.310 nan 0.000 0.469 232 Q N 1.132 120.914 119.800 -0.030 0.000 2.187 232 Q HA 0.165 4.505 4.340 -0.001 0.000 0.199 232 Q C 2.350 178.271 176.000 -0.132 0.000 0.957 232 Q CA 0.658 56.459 55.803 -0.003 0.000 0.857 232 Q CB -0.426 28.366 28.738 0.089 0.000 0.929 232 Q HN 0.629 nan 8.270 nan 0.000 0.453 233 R N 0.742 120.999 120.500 -0.406 0.000 2.133 233 R HA -0.179 4.161 4.340 -0.001 0.000 0.247 233 R C 2.114 178.081 176.300 -0.556 0.000 1.151 233 R CA 1.211 56.657 56.100 -1.091 0.000 0.971 233 R CB -0.110 29.591 30.300 -0.998 0.000 0.866 233 R HN 0.273 nan 8.270 nan 0.000 0.447 234 Q N 0.645 120.321 119.800 -0.206 0.000 2.325 234 Q HA -0.207 4.132 4.340 -0.001 0.000 0.211 234 Q C 1.492 177.596 176.000 0.173 0.000 0.988 234 Q CA 1.539 57.345 55.803 0.005 0.000 0.887 234 Q CB -0.063 28.689 28.738 0.023 0.000 0.915 234 Q HN 0.485 nan 8.270 nan 0.000 0.440 235 K N -1.378 119.076 120.400 0.089 0.000 2.262 235 K HA -0.057 4.262 4.320 -0.001 0.000 0.200 235 K C 1.758 178.341 176.600 -0.028 0.000 1.049 235 K CA 0.163 56.479 56.287 0.048 0.000 0.979 235 K CB 0.008 32.543 32.500 0.058 0.000 0.773 235 K HN 0.127 nan 8.250 nan 0.000 0.474 236 W N 1.799 122.995 121.300 -0.173 0.000 2.290 236 W HA -0.240 4.419 4.660 -0.000 0.000 0.311 236 W C 1.956 177.862 176.519 -1.022 0.000 1.238 236 W CA 0.982 58.071 57.345 -0.425 0.000 1.255 236 W CB -1.279 28.069 29.460 -0.187 0.000 1.145 236 W HN 0.173 nan 8.180 nan 0.000 0.506 237 F N 0.530 120.161 119.950 -0.533 0.000 2.307 237 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 237 F C 1.897 177.550 175.800 -0.244 0.000 1.076 237 F CA 1.675 59.371 58.000 -0.507 0.000 1.383 237 F CB -1.309 37.673 39.000 -0.031 0.000 1.055 237 F HN -0.010 nan 8.300 nan 0.000 0.526 238 Q N 0.150 119.310 119.800 -1.066 0.000 2.167 238 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 238 Q C 2.033 177.863 176.000 -0.282 0.000 0.970 238 Q CA 1.777 57.178 55.803 -0.669 0.000 0.855 238 Q CB -0.358 27.979 28.738 -0.668 0.000 0.911 238 Q HN 0.604 nan 8.270 nan 0.000 0.438 239 C N -0.273 118.853 119.300 -0.290 0.000 2.594 239 C HA 0.116 4.575 4.460 -0.001 0.000 0.265 239 C C 1.530 176.583 174.990 0.106 0.000 1.351 239 C CA -0.549 58.406 59.018 -0.105 0.000 1.744 239 C CB -0.865 26.799 27.740 -0.127 0.000 1.890 239 C HN 0.374 nan 8.230 nan 0.000 0.551 240 F N 1.385 121.408 119.950 0.122 0.000 2.641 240 F HA 0.057 4.583 4.527 -0.001 0.000 0.298 240 F C 1.274 177.184 175.800 0.184 0.000 1.146 240 F CA -0.007 58.132 58.000 0.231 0.000 1.464 240 F CB -1.040 38.191 39.000 0.386 0.000 1.101 240 F HN 0.302 nan 8.300 nan 0.000 0.585 241 D N 0.483 121.044 120.400 0.269 0.000 2.425 241 D HA 0.108 4.747 4.640 -0.001 0.000 0.247 241 D C 1.265 177.649 176.300 0.140 0.000 1.147 241 D CA 0.844 54.950 54.000 0.177 0.000 0.879 241 D CB 0.885 41.750 40.800 0.108 0.000 1.179 241 D HN 0.429 nan 8.370 nan 0.000 0.456 242 G N 4.188 113.062 108.800 0.123 0.000 2.379 242 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.297 242 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.297 242 G C 0.680 175.621 174.900 0.069 0.000 1.004 242 G CA 0.816 45.966 45.100 0.083 0.000 0.921 242 G HN 0.699 nan 8.290 nan 0.000 0.511 243 I N -2.979 117.646 120.570 0.093 0.000 2.472 243 I HA 0.609 4.779 4.170 -0.001 0.000 0.290 243 I C 1.162 177.291 176.117 0.020 0.000 1.016 243 I CA -0.411 60.920 61.300 0.051 0.000 1.348 243 I CB 1.253 39.281 38.000 0.047 0.000 1.417 243 I HN -0.069 nan 8.210 nan 0.000 0.521 244 T N 1.829 116.374 114.554 -0.015 0.000 3.037 244 T HA 0.122 4.471 4.350 -0.001 0.000 0.251 244 T C 0.685 175.349 174.700 -0.060 0.000 1.079 244 T CA 0.179 62.256 62.100 -0.039 0.000 1.067 244 T CB 0.006 68.834 68.868 -0.068 0.000 0.948 244 T HN 0.681 nan 8.240 nan 0.000 0.496 245 S N -0.427 115.233 115.700 -0.068 0.000 2.588 245 S HA 0.680 5.149 4.470 -0.001 0.000 0.269 245 S C -2.099 172.418 174.600 -0.139 0.000 1.157 245 S CA -0.814 57.325 58.200 -0.100 0.000 0.824 245 S CB 1.113 64.265 63.200 -0.079 0.000 1.126 245 S HN 0.244 nan 8.310 nan 0.000 0.464 246 I N 2.627 123.089 120.570 -0.179 0.000 2.478 246 I HA 0.407 4.577 4.170 -0.001 0.000 0.287 246 I C -0.940 175.057 176.117 -0.200 0.000 1.042 246 I CA -0.430 60.743 61.300 -0.213 0.000 1.067 246 I CB 1.706 39.521 38.000 -0.308 0.000 1.233 246 I HN 0.437 nan 8.210 nan 0.000 0.431 247 L N 6.864 127.921 121.223 -0.277 0.000 2.352 247 L HA 0.324 4.664 4.340 -0.001 0.000 0.272 247 L C -0.489 176.141 176.870 -0.401 0.000 1.109 247 L CA -0.309 54.234 54.840 -0.495 0.000 0.952 247 L CB 0.088 41.696 42.059 -0.751 0.000 1.314 247 L HN 0.458 nan 8.230 nan 0.000 0.427 248 F N 4.094 123.844 119.950 -0.333 0.000 2.438 248 F HA 0.398 4.924 4.527 -0.001 0.000 0.356 248 F C 0.258 175.956 175.800 -0.169 0.000 1.099 248 F CA -0.156 57.749 58.000 -0.158 0.000 1.185 248 F CB 0.620 39.666 39.000 0.078 0.000 1.115 248 F HN 0.289 nan 8.300 nan 0.000 0.526 249 M N 6.025 125.270 119.600 -0.592 0.000 2.578 249 M HA 0.587 5.066 4.480 -0.001 0.000 0.321 249 M C -1.372 174.731 176.300 -0.329 0.000 1.182 249 M CA -1.115 54.001 55.300 -0.308 0.000 0.965 249 M CB 2.164 34.639 32.600 -0.209 0.000 1.694 249 M HN 0.226 nan 8.290 nan 0.000 0.461 250 V N 1.354 121.194 119.914 -0.123 0.000 2.567 250 V HA 0.199 4.318 4.120 -0.001 0.000 0.298 250 V C -0.220 175.876 176.094 0.004 0.000 1.047 250 V CA -0.983 61.284 62.300 -0.055 0.000 0.880 250 V CB 1.865 33.617 31.823 -0.119 0.000 1.009 250 V HN 0.981 nan 8.190 nan 0.000 0.429 251 S N 2.012 117.731 115.700 0.032 0.000 2.670 251 S HA 0.025 4.495 4.470 -0.001 0.000 0.328 251 S C 1.347 175.992 174.600 0.074 0.000 1.179 251 S CA 0.157 58.384 58.200 0.045 0.000 1.194 251 S CB 0.295 63.517 63.200 0.037 0.000 1.359 251 S HN 1.049 nan 8.310 nan 0.000 0.555 252 S N 1.928 117.676 115.700 0.080 0.000 2.522 252 S HA -0.099 4.371 4.470 -0.001 0.000 0.227 252 S C 1.647 176.342 174.600 0.159 0.000 0.986 252 S CA 0.377 58.650 58.200 0.122 0.000 0.929 252 S CB -0.598 62.674 63.200 0.119 0.000 0.769 252 S HN 0.885 nan 8.310 nan 0.000 0.529 253 S N 0.914 116.667 115.700 0.088 0.000 2.603 253 S HA 0.157 4.626 4.470 -0.001 0.000 0.220 253 S C 0.759 175.280 174.600 -0.131 0.000 0.967 253 S CA -0.191 58.022 58.200 0.022 0.000 0.920 253 S CB -0.422 62.765 63.200 -0.022 0.000 0.773 253 S HN 0.648 nan 8.310 nan 0.000 0.529 254 E N 0.644 120.822 120.200 -0.036 0.000 2.496 254 E HA 0.128 4.478 4.350 -0.001 0.000 0.202 254 E C 0.264 176.829 176.600 -0.058 0.000 1.021 254 E CA -0.309 56.034 56.400 -0.096 0.000 1.015 254 E CB -0.074 29.618 29.700 -0.012 0.000 1.102 254 E HN 0.928 nan 8.360 nan 0.000 0.452 255 Y N 0.275 120.566 120.300 -0.015 0.000 2.293 255 Y HA -0.115 4.434 4.550 -0.001 0.000 0.291 255 Y C 1.776 177.532 175.900 -0.241 0.000 1.137 255 Y CA 1.077 59.199 58.100 0.036 0.000 1.202 255 Y CB -0.329 38.153 38.460 0.037 0.000 0.990 255 Y HN -0.001 nan 8.280 nan 0.000 0.537 256 D N 0.058 120.074 120.400 -0.640 0.000 2.349 256 D HA -0.030 4.609 4.640 -0.001 0.000 0.215 256 D C 0.012 176.065 176.300 -0.411 0.000 1.016 256 D CA 0.033 53.555 54.000 -0.796 0.000 0.870 256 D CB -0.239 40.264 40.800 -0.496 0.000 0.917 256 D HN 0.512 nan 8.370 nan 0.000 0.524 257 Q N 0.600 120.234 119.800 -0.275 0.000 2.227 257 Q HA 0.447 4.786 4.340 -0.001 0.000 0.245 257 Q C -0.036 175.917 176.000 -0.079 0.000 0.926 257 Q CA -0.968 54.738 55.803 -0.162 0.000 0.895 257 Q CB 2.881 31.531 28.738 -0.147 0.000 1.230 257 Q HN 0.133 nan 8.270 nan 0.000 0.450 258 V N -0.187 119.700 119.914 -0.046 0.000 2.716 258 V HA 0.438 4.558 4.120 -0.001 0.000 0.304 258 V C -0.291 175.808 176.094 0.009 0.000 1.053 258 V CA -1.167 61.131 62.300 -0.003 0.000 0.984 258 V CB 1.053 32.884 31.823 0.012 0.000 1.021 258 V HN 0.624 nan 8.190 nan 0.000 0.467 259 L N 4.054 125.294 121.223 0.028 0.000 2.483 259 L HA 0.248 4.587 4.340 -0.001 0.000 0.276 259 L C 1.362 178.253 176.870 0.036 0.000 1.213 259 L CA 0.832 55.695 54.840 0.038 0.000 0.843 259 L CB 0.612 42.700 42.059 0.048 0.000 1.107 259 L HN 1.011 nan 8.230 nan 0.000 0.487 260 M N 2.457 122.081 119.600 0.040 0.000 2.077 260 M HA -0.111 4.369 4.480 -0.001 0.000 0.261 260 M C 1.622 177.948 176.300 0.043 0.000 1.070 260 M CA 1.816 57.142 55.300 0.044 0.000 1.125 260 M CB -0.259 32.370 32.600 0.049 0.000 1.339 260 M HN 0.805 nan 8.290 nan 0.000 0.409 261 E N 0.841 121.066 120.200 0.041 0.000 2.515 261 E HA -0.106 4.244 4.350 -0.001 0.000 0.201 261 E C -0.609 176.010 176.600 0.032 0.000 1.071 261 E CA 0.911 57.332 56.400 0.036 0.000 0.880 261 E CB -0.725 28.994 29.700 0.032 0.000 0.828 261 E HN 0.774 nan 8.360 nan 0.000 0.540 262 D N -1.669 118.751 120.400 0.033 0.000 2.859 262 D HA 0.233 4.873 4.640 -0.001 0.000 0.223 262 D C 0.215 176.535 176.300 0.033 0.000 1.218 262 D CA -0.922 53.096 54.000 0.031 0.000 0.850 262 D CB 1.123 41.939 40.800 0.027 0.000 1.656 262 D HN -0.253 nan 8.370 nan 0.000 0.484 263 R N 0.372 120.892 120.500 0.032 0.000 2.241 263 R HA 0.037 4.377 4.340 -0.001 0.000 0.224 263 R C 1.289 177.608 176.300 0.032 0.000 1.101 263 R CA 1.084 57.205 56.100 0.035 0.000 0.995 263 R CB 0.040 30.361 30.300 0.034 0.000 0.870 263 R HN 0.450 nan 8.270 nan 0.000 0.463 264 R N -1.235 119.282 120.500 0.028 0.000 2.310 264 R HA 0.131 4.471 4.340 -0.001 0.000 0.199 264 R C 0.290 176.605 176.300 0.025 0.000 0.891 264 R CA 0.203 56.318 56.100 0.026 0.000 1.060 264 R CB 0.440 30.753 30.300 0.022 0.000 1.188 264 R HN -0.037 nan 8.270 nan 0.000 0.607 265 T N 2.452 117.022 114.554 0.027 0.000 2.901 265 T HA 0.024 4.374 4.350 -0.001 0.000 0.301 265 T C 0.054 174.775 174.700 0.035 0.000 1.012 265 T CA -0.188 61.929 62.100 0.030 0.000 1.135 265 T CB 0.891 69.781 68.868 0.036 0.000 0.936 265 T HN 0.131 nan 8.240 nan 0.000 0.539 266 N N 2.139 120.860 118.700 0.035 0.000 2.520 266 N HA 0.056 4.795 4.740 -0.001 0.000 0.273 266 N C 1.253 176.815 175.510 0.087 0.000 1.155 266 N CA -0.458 52.620 53.050 0.047 0.000 0.967 266 N CB 0.635 39.140 38.487 0.030 0.000 1.092 266 N HN 0.497 nan 8.380 nan 0.000 0.457 267 R N 1.911 122.464 120.500 0.088 0.000 2.081 267 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 267 R C 1.743 178.148 176.300 0.175 0.000 1.131 267 R CA 1.019 57.185 56.100 0.109 0.000 0.960 267 R CB -0.256 30.087 30.300 0.071 0.000 0.856 267 R HN 0.506 nan 8.270 nan 0.000 0.436 268 L N 0.653 122.016 121.223 0.234 0.000 2.179 268 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 268 L C 2.023 179.082 176.870 0.314 0.000 1.096 268 L CA 1.288 56.317 54.840 0.315 0.000 0.779 268 L CB -0.115 42.171 42.059 0.379 0.000 0.922 268 L HN -0.115 nan 8.230 nan 0.000 0.443 269 V N -0.301 119.788 119.914 0.291 0.000 2.343 269 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 269 V C 2.588 178.771 176.094 0.149 0.000 1.051 269 V CA 1.835 64.249 62.300 0.191 0.000 1.036 269 V CB -0.527 31.354 31.823 0.096 0.000 0.654 269 V HN 0.505 nan 8.190 nan 0.000 0.451 270 E N 0.072 120.368 120.200 0.161 0.000 2.051 270 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 270 E C 2.448 179.199 176.600 0.250 0.000 0.991 270 E CA 1.615 58.116 56.400 0.169 0.000 0.799 270 E CB -0.408 29.382 29.700 0.149 0.000 0.748 270 E HN 0.443 nan 8.360 nan 0.000 0.449 271 S N -0.726 115.161 115.700 0.312 0.000 2.359 271 S HA -0.217 4.253 4.470 -0.001 0.000 0.223 271 S C 1.895 176.811 174.600 0.528 0.000 1.039 271 S CA 1.758 60.256 58.200 0.496 0.000 1.042 271 S CB -0.242 63.275 63.200 0.527 0.000 0.915 271 S HN 0.292 nan 8.310 nan 0.000 0.439 272 M N 1.201 120.917 119.600 0.193 0.000 2.080 272 M HA -0.131 4.349 4.480 -0.001 0.000 0.260 272 M C 2.017 178.354 176.300 0.061 0.000 1.068 272 M CA 1.333 56.522 55.300 -0.185 0.000 1.109 272 M CB -0.610 31.751 32.600 -0.397 0.000 1.342 272 M HN 0.256 nan 8.290 nan 0.000 0.405 273 N N 0.803 119.566 118.700 0.105 0.000 2.094 273 N HA -0.149 4.591 4.740 -0.001 0.000 0.191 273 N C 1.665 177.269 175.510 0.157 0.000 1.023 273 N CA 1.580 54.696 53.050 0.110 0.000 0.857 273 N CB -0.424 38.125 38.487 0.102 0.000 1.013 273 N HN 0.394 nan 8.380 nan 0.000 0.426 274 I N -0.030 120.697 120.570 0.262 0.000 2.202 274 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 274 I C 2.153 178.393 176.117 0.205 0.000 1.091 274 I CA 0.674 62.172 61.300 0.330 0.000 1.368 274 I CB -0.304 38.043 38.000 0.577 0.000 1.058 274 I HN -0.038 nan 8.210 nan 0.000 0.410 275 F N 2.545 122.459 119.950 -0.060 0.000 2.095 275 F HA -0.325 4.202 4.527 0.000 0.000 0.298 275 F C 2.515 178.206 175.800 -0.183 0.000 1.104 275 F CA 2.270 60.001 58.000 -0.447 0.000 1.232 275 F CB -0.302 38.566 39.000 -0.219 0.000 0.987 275 F HN 0.203 nan 8.300 nan 0.000 0.475 276 E N -0.398 119.803 120.200 0.003 0.000 2.085 276 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 276 E C 1.806 178.339 176.600 -0.111 0.000 0.994 276 E CA 2.344 58.706 56.400 -0.063 0.000 0.801 276 E CB -1.228 28.484 29.700 0.020 0.000 0.743 276 E HN 0.355 nan 8.360 nan 0.000 0.453 277 T N 0.287 114.817 114.554 -0.041 0.000 2.857 277 T HA 0.078 4.427 4.350 -0.001 0.000 0.266 277 T C 1.836 176.534 174.700 -0.004 0.000 1.048 277 T CA 1.259 63.360 62.100 0.003 0.000 1.139 277 T CB -0.180 68.734 68.868 0.077 0.000 0.874 277 T HN 0.155 nan 8.240 nan 0.000 0.455 278 I N 0.354 120.896 120.570 -0.046 0.000 2.277 278 I HA -0.056 4.114 4.170 -0.001 0.000 0.243 278 I C 2.512 178.580 176.117 -0.082 0.000 1.094 278 I CA 0.614 61.921 61.300 0.012 0.000 1.393 278 I CB -0.344 37.613 38.000 -0.072 0.000 1.078 278 I HN 0.048 nan 8.210 nan 0.000 0.417 279 V N 1.593 121.257 119.914 -0.416 0.000 2.490 279 V HA -0.179 3.941 4.120 -0.001 0.000 0.250 279 V C 1.231 177.216 176.094 -0.182 0.000 1.061 279 V CA 1.821 63.853 62.300 -0.447 0.000 1.064 279 V CB -0.529 30.731 31.823 -0.940 0.000 0.670 279 V HN 0.454 nan 8.190 nan 0.000 0.461 280 N N 1.481 120.099 118.700 -0.137 0.000 2.376 280 N HA 0.107 4.847 4.740 -0.001 0.000 0.249 280 N C -0.160 175.326 175.510 -0.039 0.000 1.140 280 N CA 0.036 53.049 53.050 -0.062 0.000 0.870 280 N CB -0.186 38.265 38.487 -0.059 0.000 1.124 280 N HN 0.427 nan 8.380 nan 0.000 0.505 281 N N 1.517 120.198 118.700 -0.033 0.000 2.424 281 N HA 0.106 4.845 4.740 -0.001 0.000 0.271 281 N C 1.052 176.487 175.510 -0.125 0.000 0.985 281 N CA -0.291 52.684 53.050 -0.126 0.000 0.921 281 N CB 1.305 39.621 38.487 -0.284 0.000 1.149 281 N HN -0.166 nan 8.380 nan 0.000 0.492 282 K N 2.202 122.538 120.400 -0.107 0.000 2.071 282 K HA -0.206 4.114 4.320 -0.001 0.000 0.217 282 K C 1.574 178.114 176.600 -0.099 0.000 1.054 282 K CA 1.210 57.455 56.287 -0.070 0.000 0.937 282 K CB -0.324 32.112 32.500 -0.107 0.000 0.719 282 K HN 0.504 nan 8.250 nan 0.000 0.454 283 L N 0.594 121.635 121.223 -0.304 0.000 2.089 283 L HA -0.158 4.182 4.340 -0.001 0.000 0.213 283 L C 1.277 177.982 176.870 -0.276 0.000 1.079 283 L CA 1.690 56.289 54.840 -0.402 0.000 0.758 283 L CB -0.499 41.111 42.059 -0.747 0.000 0.891 283 L HN 0.119 nan 8.230 nan 0.000 0.433 284 F N -2.074 117.853 119.950 -0.037 0.000 2.986 284 F HA 0.101 4.628 4.527 0.000 0.000 0.297 284 F C 1.416 177.224 175.800 0.013 0.000 1.210 284 F CA -0.583 57.388 58.000 -0.048 0.000 1.346 284 F CB -0.412 38.508 39.000 -0.134 0.000 1.007 284 F HN 0.014 nan 8.300 nan 0.000 0.512 285 F N 2.301 122.281 119.950 0.050 0.000 2.234 285 F HA -0.079 4.448 4.527 0.000 0.000 0.296 285 F C 1.886 177.710 175.800 0.040 0.000 1.089 285 F CA 1.020 59.036 58.000 0.027 0.000 1.343 285 F CB 0.099 39.095 39.000 -0.006 0.000 1.040 285 F HN 0.070 nan 8.300 nan 0.000 0.498 286 N N 0.902 119.662 118.700 0.100 0.000 2.451 286 N HA 0.114 4.854 4.740 -0.001 0.000 0.264 286 N C -1.146 174.362 175.510 -0.003 0.000 1.167 286 N CA 0.143 53.192 53.050 -0.001 0.000 0.898 286 N CB 0.229 38.786 38.487 0.116 0.000 1.176 286 N HN 0.079 nan 8.380 nan 0.000 0.507 287 V N 0.202 120.106 119.914 -0.016 0.000 2.638 287 V HA 0.281 4.401 4.120 -0.001 0.000 0.306 287 V C 0.015 176.076 176.094 -0.056 0.000 1.052 287 V CA -0.851 61.438 62.300 -0.017 0.000 0.885 287 V CB 1.890 33.730 31.823 0.029 0.000 0.999 287 V HN 0.173 nan 8.190 nan 0.000 0.424 288 S N 5.222 120.874 115.700 -0.079 0.000 2.528 288 S HA 0.575 5.045 4.470 -0.001 0.000 0.277 288 S C -0.244 174.312 174.600 -0.074 0.000 1.297 288 S CA -0.113 58.035 58.200 -0.087 0.000 1.052 288 S CB 0.128 63.224 63.200 -0.173 0.000 0.917 288 S HN 0.501 nan 8.310 nan 0.000 0.492 289 I N 4.445 125.023 120.570 0.013 0.000 2.411 289 I HA 0.455 4.625 4.170 -0.001 0.000 0.284 289 I C -0.775 175.432 176.117 0.149 0.000 1.012 289 I CA -0.302 61.011 61.300 0.022 0.000 1.119 289 I CB 1.102 39.096 38.000 -0.009 0.000 1.261 289 I HN 0.422 nan 8.210 nan 0.000 0.448 290 I N 6.586 127.202 120.570 0.075 0.000 2.465 290 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 290 I C -0.792 175.381 176.117 0.092 0.000 1.014 290 I CA -0.828 60.556 61.300 0.140 0.000 1.093 290 I CB 2.250 40.292 38.000 0.070 0.000 1.267 290 I HN 0.353 nan 8.210 nan 0.000 0.431 291 L N 6.818 128.166 121.223 0.209 0.000 2.289 291 L HA 0.534 4.874 4.340 -0.001 0.000 0.285 291 L C -1.360 175.703 176.870 0.321 0.000 1.049 291 L CA 0.175 55.106 54.840 0.152 0.000 0.804 291 L CB 0.680 42.715 42.059 -0.041 0.000 1.195 291 L HN 0.263 nan 8.230 nan 0.000 0.428 292 F N 6.190 126.106 119.950 -0.057 0.000 2.311 292 F HA 0.388 4.916 4.527 0.002 0.000 0.371 292 F C -0.394 175.334 175.800 -0.120 0.000 1.083 292 F CA -1.172 56.788 58.000 -0.067 0.000 1.113 292 F CB 0.715 39.664 39.000 -0.085 0.000 1.349 292 F HN 0.249 nan 8.300 nan 0.000 0.470 293 L N 3.979 125.198 121.223 -0.006 0.000 2.485 293 L HA 0.134 4.473 4.340 -0.001 0.000 0.279 293 L C 0.497 177.409 176.870 0.070 0.000 1.124 293 L CA 0.331 55.158 54.840 -0.022 0.000 0.888 293 L CB -0.423 41.622 42.059 -0.023 0.000 1.217 293 L HN 0.429 nan 8.230 nan 0.000 0.464 294 N N 2.291 121.028 118.700 0.061 0.000 2.518 294 N HA 0.372 5.111 4.740 -0.001 0.000 0.284 294 N C -0.284 175.260 175.510 0.057 0.000 1.230 294 N CA -0.705 52.382 53.050 0.061 0.000 0.941 294 N CB 0.894 39.420 38.487 0.065 0.000 1.219 294 N HN 0.370 nan 8.380 nan 0.000 0.560 295 K N -0.209 120.214 120.400 0.038 0.000 3.129 295 K HA -0.216 4.103 4.320 -0.001 0.000 0.273 295 K C 0.457 177.078 176.600 0.035 0.000 1.123 295 K CA 0.305 56.607 56.287 0.025 0.000 0.800 295 K CB -1.229 31.283 32.500 0.020 0.000 1.238 295 K HN 0.422 nan 8.250 nan 0.000 0.492 296 M N 1.719 121.346 119.600 0.045 0.000 2.213 296 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 296 M C 1.826 178.134 176.300 0.014 0.000 1.062 296 M CA 2.337 57.664 55.300 0.046 0.000 1.105 296 M CB -0.119 32.518 32.600 0.061 0.000 1.385 296 M HN 0.375 nan 8.290 nan 0.000 0.417 297 D N -0.761 119.640 120.400 0.003 0.000 2.183 297 D HA -0.167 4.473 4.640 -0.001 0.000 0.203 297 D C 1.887 178.189 176.300 0.003 0.000 0.969 297 D CA 1.284 55.281 54.000 -0.006 0.000 0.842 297 D CB -0.798 39.992 40.800 -0.017 0.000 0.957 297 D HN 0.455 nan 8.370 nan 0.000 0.484 298 L N -0.373 120.854 121.223 0.006 0.000 2.109 298 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 298 L C 2.620 179.500 176.870 0.016 0.000 1.086 298 L CA 0.339 55.184 54.840 0.008 0.000 0.760 298 L CB -0.490 41.568 42.059 -0.002 0.000 0.910 298 L HN 0.062 nan 8.230 nan 0.000 0.437 299 L N 0.133 121.375 121.223 0.033 0.000 2.013 299 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 299 L C 2.458 179.365 176.870 0.061 0.000 1.073 299 L CA 1.716 56.598 54.840 0.070 0.000 0.753 299 L CB -0.592 41.518 42.059 0.084 0.000 0.890 299 L HN -0.082 nan 8.230 nan 0.000 0.432 300 V N 0.275 120.206 119.914 0.027 0.000 2.317 300 V HA -0.340 3.779 4.120 -0.001 0.000 0.251 300 V C 2.677 178.783 176.094 0.021 0.000 1.065 300 V CA 2.203 64.511 62.300 0.013 0.000 1.049 300 V CB -0.762 31.058 31.823 -0.004 0.000 0.651 300 V HN 0.544 nan 8.190 nan 0.000 0.450 301 E N 0.058 120.271 120.200 0.021 0.000 2.028 301 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 301 E C 2.291 178.903 176.600 0.021 0.000 0.988 301 E CA 1.197 57.608 56.400 0.018 0.000 0.799 301 E CB -0.262 29.452 29.700 0.023 0.000 0.755 301 E HN 0.613 nan 8.360 nan 0.000 0.447 302 K N 0.774 121.192 120.400 0.029 0.000 2.057 302 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 302 K C 2.343 179.027 176.600 0.140 0.000 1.049 302 K CA 1.069 57.379 56.287 0.039 0.000 0.931 302 K CB -0.310 32.169 32.500 -0.036 0.000 0.714 302 K HN -0.060 nan 8.250 nan 0.000 0.440 303 V N 2.331 122.350 119.914 0.175 0.000 2.317 303 V HA -0.336 3.783 4.120 -0.001 0.000 0.251 303 V C 2.154 178.317 176.094 0.114 0.000 1.065 303 V CA 1.887 64.291 62.300 0.174 0.000 1.049 303 V CB -0.480 31.399 31.823 0.094 0.000 0.651 303 V HN 0.353 nan 8.190 nan 0.000 0.450 304 K N 0.372 120.771 120.400 -0.002 0.000 2.063 304 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 304 K C 2.327 178.757 176.600 -0.283 0.000 1.048 304 K CA 1.984 58.186 56.287 -0.141 0.000 0.928 304 K CB -0.261 32.191 32.500 -0.080 0.000 0.713 304 K HN 0.696 nan 8.250 nan 0.000 0.442 305 S N -0.358 115.273 115.700 -0.116 0.000 2.591 305 S HA 0.084 4.554 4.470 -0.001 0.000 0.235 305 S C 0.843 175.458 174.600 0.025 0.000 1.074 305 S CA -0.475 57.675 58.200 -0.083 0.000 0.925 305 S CB 0.144 63.324 63.200 -0.033 0.000 0.818 305 S HN -0.077 nan 8.310 nan 0.000 0.535 306 V N 2.544 122.521 119.914 0.105 0.000 2.472 306 V HA 0.642 4.762 4.120 -0.001 0.000 0.290 306 V C 0.064 176.373 176.094 0.359 0.000 1.037 306 V CA -0.598 61.821 62.300 0.198 0.000 0.908 306 V CB 1.490 33.384 31.823 0.118 0.000 0.985 306 V HN 0.513 nan 8.190 nan 0.000 0.454 307 S N 3.500 119.401 115.700 0.335 0.000 2.541 307 S HA 0.428 4.898 4.470 -0.001 0.000 0.283 307 S C 0.879 175.620 174.600 0.235 0.000 1.196 307 S CA -0.604 57.718 58.200 0.203 0.000 1.062 307 S CB 1.041 64.256 63.200 0.025 0.000 1.009 307 S HN 0.703 nan 8.310 nan 0.000 0.502 308 I N 3.776 124.276 120.570 -0.117 0.000 2.761 308 I HA 0.011 4.181 4.170 -0.001 0.000 0.261 308 I C 2.115 178.203 176.117 -0.050 0.000 1.198 308 I CA 0.848 62.018 61.300 -0.217 0.000 1.482 308 I CB -0.127 37.258 38.000 -1.025 0.000 1.100 308 I HN 0.749 nan 8.210 nan 0.000 0.445 309 K N 1.457 121.778 120.400 -0.132 0.000 2.074 309 K HA -0.242 4.077 4.320 -0.001 0.000 0.209 309 K C 1.961 178.572 176.600 0.017 0.000 1.048 309 K CA 1.713 57.996 56.287 -0.008 0.000 0.926 309 K CB -0.034 32.467 32.500 0.002 0.000 0.713 309 K HN 0.243 nan 8.250 nan 0.000 0.444 310 K N -0.867 119.513 120.400 -0.033 0.000 2.063 310 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 310 K C 2.066 178.534 176.600 -0.219 0.000 1.048 310 K CA 1.619 57.803 56.287 -0.172 0.000 0.928 310 K CB -0.215 32.087 32.500 -0.330 0.000 0.713 310 K HN 0.429 nan 8.250 nan 0.000 0.442 311 H N -1.609 117.536 119.070 0.125 0.000 2.486 311 H HA 0.089 4.644 4.556 -0.001 0.000 0.287 311 H C 0.046 175.329 175.328 -0.076 0.000 1.010 311 H CA 0.562 56.659 56.048 0.081 0.000 1.324 311 H CB 0.385 30.303 29.762 0.261 0.000 1.446 311 H HN 0.005 nan 8.280 nan 0.000 0.537 312 F N 2.509 122.534 119.950 0.126 0.000 2.443 312 F HA 0.271 4.798 4.527 0.001 0.000 0.369 312 F C -1.661 174.176 175.800 0.061 0.000 1.090 312 F CA -2.689 55.373 58.000 0.104 0.000 1.129 312 F CB 1.614 40.690 39.000 0.127 0.000 1.367 312 F HN -0.060 nan 8.300 nan 0.000 0.465 313 P HA -0.155 nan 4.420 nan 0.000 0.219 313 P C 1.162 178.531 177.300 0.114 0.000 1.150 313 P CA 1.321 64.481 63.100 0.100 0.000 0.814 313 P CB 0.195 31.922 31.700 0.045 0.000 0.787 314 D N -0.178 120.314 120.400 0.152 0.000 2.309 314 D HA -0.194 4.446 4.640 -0.001 0.000 0.212 314 D C 0.655 177.025 176.300 0.116 0.000 0.968 314 D CA -0.080 54.006 54.000 0.143 0.000 0.882 314 D CB -1.295 39.621 40.800 0.193 0.000 0.918 314 D HN 0.126 nan 8.370 nan 0.000 0.503 315 F N 1.955 121.838 119.950 -0.113 0.000 2.612 315 F HA 0.090 4.616 4.527 -0.001 0.000 0.389 315 F C 0.326 175.992 175.800 -0.223 0.000 1.055 315 F CA 0.175 57.909 58.000 -0.443 0.000 1.232 315 F CB 0.448 39.051 39.000 -0.662 0.000 1.044 315 F HN -0.317 nan 8.300 nan 0.000 0.560 316 K N 5.928 125.785 120.400 -0.905 0.000 2.646 316 K HA 0.472 4.792 4.320 -0.001 0.000 0.210 316 K C -0.019 176.066 176.600 -0.859 0.000 1.020 316 K CA -0.196 55.704 56.287 -0.644 0.000 1.040 316 K CB 1.049 33.374 32.500 -0.292 0.000 1.253 316 K HN 0.924 nan 8.250 nan 0.000 0.532 317 G N 0.586 108.751 108.800 -1.059 0.000 2.677 317 G HA2 0.079 4.038 3.960 -0.001 0.000 0.283 317 G HA3 0.079 4.038 3.960 -0.001 0.000 0.283 317 G C -1.628 173.159 174.900 -0.190 0.000 1.221 317 G CA -0.391 44.354 45.100 -0.591 0.000 0.851 317 G HN 0.238 nan 8.290 nan 0.000 0.504 318 D N 1.044 121.451 120.400 0.011 0.000 2.359 318 D HA 0.436 5.076 4.640 -0.001 0.000 0.230 318 D C -1.207 175.206 176.300 0.189 0.000 1.118 318 D CA -2.187 51.861 54.000 0.080 0.000 0.844 318 D CB 2.014 42.841 40.800 0.046 0.000 1.059 318 D HN -0.004 nan 8.370 nan 0.000 0.493 319 P HA -0.062 nan 4.420 nan 0.000 0.237 319 P C 0.179 177.368 177.300 -0.185 0.000 1.178 319 P CA 0.651 63.667 63.100 -0.140 0.000 0.766 319 P CB 0.307 31.831 31.700 -0.294 0.000 0.876 320 H N -1.068 118.012 119.070 0.017 0.000 2.512 320 H HA 0.355 4.911 4.556 -0.001 0.000 0.276 320 H C 0.199 175.531 175.328 0.007 0.000 1.126 320 H CA -0.348 55.703 56.048 0.005 0.000 1.060 320 H CB 0.290 30.061 29.762 0.015 0.000 1.646 320 H HN 0.073 nan 8.280 nan 0.000 0.571 321 R N 0.913 121.479 120.500 0.109 0.000 2.343 321 R HA 0.130 4.470 4.340 -0.001 0.000 0.320 321 R C 0.917 177.238 176.300 0.035 0.000 0.956 321 R CA -0.536 55.603 56.100 0.065 0.000 0.836 321 R CB 1.246 31.581 30.300 0.058 0.000 1.151 321 R HN 0.038 nan 8.270 nan 0.000 0.450 322 L N 4.017 125.244 121.223 0.006 0.000 1.990 322 L HA -0.253 4.087 4.340 -0.001 0.000 0.213 322 L C 2.086 178.926 176.870 -0.050 0.000 1.072 322 L CA 2.052 56.873 54.840 -0.032 0.000 0.755 322 L CB -0.238 41.786 42.059 -0.058 0.000 0.889 322 L HN 0.761 nan 8.230 nan 0.000 0.432 323 E N -1.305 118.869 120.200 -0.044 0.000 2.106 323 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 323 E C 1.726 178.346 176.600 0.032 0.000 0.984 323 E CA 1.566 57.941 56.400 -0.042 0.000 0.806 323 E CB -0.819 28.858 29.700 -0.038 0.000 0.750 323 E HN 0.533 nan 8.360 nan 0.000 0.458 324 D N 1.175 121.617 120.400 0.069 0.000 2.116 324 D HA -0.141 4.499 4.640 -0.001 0.000 0.193 324 D C 2.120 178.582 176.300 0.271 0.000 0.998 324 D CA 1.894 55.986 54.000 0.154 0.000 0.836 324 D CB 0.041 40.958 40.800 0.194 0.000 0.951 324 D HN 0.079 nan 8.370 nan 0.000 0.449 325 V N 0.122 120.122 119.914 0.144 0.000 2.323 325 V HA -0.209 3.910 4.120 -0.001 0.000 0.244 325 V C 2.325 178.481 176.094 0.104 0.000 1.041 325 V CA 1.398 63.719 62.300 0.035 0.000 1.025 325 V CB -0.564 31.143 31.823 -0.193 0.000 0.656 325 V HN 0.194 nan 8.190 nan 0.000 0.451 326 Q N -0.165 119.662 119.800 0.045 0.000 2.045 326 Q HA -0.312 4.028 4.340 -0.001 0.000 0.206 326 Q C 2.507 178.624 176.000 0.195 0.000 0.991 326 Q CA 2.278 58.117 55.803 0.059 0.000 0.851 326 Q CB -0.258 28.340 28.738 -0.232 0.000 0.911 326 Q HN 0.377 nan 8.270 nan 0.000 0.418 327 R N -0.206 120.393 120.500 0.164 0.000 2.092 327 R HA -0.168 4.172 4.340 -0.001 0.000 0.231 327 R C 1.946 178.346 176.300 0.165 0.000 1.119 327 R CA 1.293 57.491 56.100 0.164 0.000 0.970 327 R CB -0.661 29.715 30.300 0.125 0.000 0.864 327 R HN 0.360 nan 8.270 nan 0.000 0.440 328 Y N 0.496 120.860 120.300 0.108 0.000 2.165 328 Y HA -0.189 4.360 4.550 -0.001 0.000 0.286 328 Y C 1.532 177.471 175.900 0.065 0.000 1.155 328 Y CA 1.797 59.966 58.100 0.115 0.000 1.164 328 Y CB -0.145 38.478 38.460 0.271 0.000 0.978 328 Y HN 0.023 nan 8.280 nan 0.000 0.513 329 L N -1.381 119.869 121.223 0.045 0.000 1.994 329 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 329 L C 2.387 179.263 176.870 0.011 0.000 1.071 329 L CA 1.364 56.208 54.840 0.007 0.000 0.745 329 L CB -1.245 40.879 42.059 0.108 0.000 0.892 329 L HN 0.084 nan 8.230 nan 0.000 0.431 330 V N 0.053 119.937 119.914 -0.049 0.000 2.278 330 V HA -0.397 3.723 4.120 -0.001 0.000 0.251 330 V C 2.580 178.591 176.094 -0.138 0.000 1.062 330 V CA 2.318 64.492 62.300 -0.210 0.000 1.038 330 V CB -0.684 30.954 31.823 -0.307 0.000 0.646 330 V HN 0.531 nan 8.190 nan 0.000 0.447 331 Q N -1.025 118.703 119.800 -0.119 0.000 2.050 331 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 331 Q C 2.373 178.274 176.000 -0.165 0.000 0.980 331 Q CA 2.590 58.319 55.803 -0.123 0.000 0.840 331 Q CB -0.309 28.364 28.738 -0.109 0.000 0.898 331 Q HN 0.739 nan 8.270 nan 0.000 0.424 332 C N -0.163 118.961 119.300 -0.293 0.000 2.398 332 C HA -0.157 4.303 4.460 -0.001 0.000 0.276 332 C C 2.308 177.138 174.990 -0.266 0.000 1.222 332 C CA 0.662 59.481 59.018 -0.331 0.000 1.746 332 C CB -1.290 26.163 27.740 -0.477 0.000 2.039 332 C HN 0.531 nan 8.230 nan 0.000 0.470 333 F N 0.693 120.497 119.950 -0.243 0.000 2.206 333 F HA -0.072 4.455 4.527 0.000 0.000 0.298 333 F C 2.269 178.000 175.800 -0.115 0.000 1.090 333 F CA 1.721 59.543 58.000 -0.296 0.000 1.323 333 F CB -0.664 37.954 39.000 -0.637 0.000 1.028 333 F HN 0.193 nan 8.300 nan 0.000 0.492 334 D N 0.468 120.889 120.400 0.035 0.000 2.116 334 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 334 D C 2.215 178.543 176.300 0.047 0.000 0.998 334 D CA 1.221 55.242 54.000 0.035 0.000 0.836 334 D CB -0.027 40.755 40.800 -0.029 0.000 0.951 334 D HN 0.053 nan 8.370 nan 0.000 0.449 335 R N 0.219 120.717 120.500 -0.004 0.000 2.193 335 R HA -0.056 4.283 4.340 -0.001 0.000 0.229 335 R C 1.765 178.072 176.300 0.011 0.000 1.110 335 R CA 0.537 56.631 56.100 -0.010 0.000 0.988 335 R CB -0.133 30.140 30.300 -0.045 0.000 0.871 335 R HN 0.189 nan 8.270 nan 0.000 0.458 336 K N 0.781 121.207 120.400 0.043 0.000 2.525 336 K HA 0.037 4.356 4.320 -0.001 0.000 0.192 336 K C 0.537 177.175 176.600 0.064 0.000 1.029 336 K CA 0.310 56.634 56.287 0.061 0.000 1.029 336 K CB 0.085 32.653 32.500 0.114 0.000 0.814 336 K HN 0.117 nan 8.250 nan 0.000 0.503 337 R N 0.621 121.168 120.500 0.078 0.000 2.349 337 R HA 0.273 4.613 4.340 -0.001 0.000 0.299 337 R C 1.258 177.568 176.300 0.015 0.000 1.027 337 R CA -0.297 55.825 56.100 0.037 0.000 0.958 337 R CB 1.103 31.442 30.300 0.064 0.000 1.047 337 R HN -0.051 nan 8.270 nan 0.000 0.468 338 R N 1.092 121.593 120.500 0.002 0.000 2.127 338 R HA -0.048 4.291 4.340 -0.001 0.000 0.217 338 R C 0.447 176.753 176.300 0.009 0.000 1.074 338 R CA 0.776 56.879 56.100 0.005 0.000 0.991 338 R CB 0.057 30.358 30.300 0.002 0.000 0.895 338 R HN 0.578 nan 8.270 nan 0.000 0.450 339 N N 1.595 120.301 118.700 0.010 0.000 3.301 339 N HA 0.073 4.812 4.740 -0.001 0.000 0.289 339 N C -0.301 175.209 175.510 0.000 0.000 1.343 339 N CA -0.210 52.848 53.050 0.013 0.000 1.136 339 N CB 0.351 38.854 38.487 0.026 0.000 1.402 339 N HN -0.014 nan 8.380 nan 0.000 0.516 340 R N 0.710 121.210 120.500 -0.000 0.000 3.385 340 R HA 0.002 4.342 4.340 -0.001 0.000 0.236 340 R C 1.407 177.696 176.300 -0.019 0.000 1.663 340 R CA -0.063 56.031 56.100 -0.009 0.000 1.444 340 R CB -0.013 30.285 30.300 -0.004 0.000 1.218 340 R HN 0.424 nan 8.270 nan 0.000 0.575 341 S N -0.166 115.522 115.700 -0.021 0.000 2.444 341 S HA -0.003 4.467 4.470 -0.001 0.000 0.223 341 S C 0.963 175.536 174.600 -0.045 0.000 1.054 341 S CA 0.026 58.213 58.200 -0.023 0.000 0.947 341 S CB 0.269 63.464 63.200 -0.008 0.000 0.850 341 S HN 0.191 nan 8.310 nan 0.000 0.527 342 K N 2.956 123.321 120.400 -0.059 0.000 2.298 342 K HA 0.401 4.721 4.320 -0.001 0.000 0.280 342 K C -2.698 173.795 176.600 -0.179 0.000 1.032 342 K CA -2.067 54.158 56.287 -0.103 0.000 0.958 342 K CB 0.510 32.958 32.500 -0.087 0.000 0.978 342 K HN 0.202 nan 8.250 nan 0.000 0.472 343 P HA 0.001 nan 4.420 nan 0.000 0.274 343 P C -1.103 175.903 177.300 -0.489 0.000 1.237 343 P CA -0.620 62.295 63.100 -0.310 0.000 0.793 343 P CB 0.420 31.947 31.700 -0.288 0.000 0.977 344 L N 3.049 124.114 121.223 -0.263 0.000 2.363 344 L HA 0.301 4.640 4.340 -0.001 0.000 0.286 344 L C -0.876 175.943 176.870 -0.085 0.000 1.106 344 L CA -0.317 54.437 54.840 -0.143 0.000 0.859 344 L CB -1.736 40.315 42.059 -0.014 0.000 1.223 344 L HN 0.122 nan 8.230 nan 0.000 0.446 345 F N 6.201 126.191 119.950 0.066 0.000 2.571 345 F HA 0.262 4.788 4.527 -0.001 0.000 0.384 345 F C 1.011 176.825 175.800 0.023 0.000 1.058 345 F CA 0.359 58.356 58.000 -0.005 0.000 1.200 345 F CB -0.116 38.892 39.000 0.013 0.000 1.077 345 F HN 0.620 nan 8.300 nan 0.000 0.558 346 H N 1.745 120.743 119.070 -0.121 0.000 3.042 346 H HA 0.511 5.067 4.556 -0.000 0.000 0.346 346 H C -1.709 173.270 175.328 -0.583 0.000 1.294 346 H CA -1.052 54.862 56.048 -0.223 0.000 1.141 346 H CB 1.581 31.178 29.762 -0.276 0.000 1.872 346 H HN 0.638 nan 8.280 nan 0.000 0.541 347 H N 1.384 120.372 119.070 -0.136 0.000 2.961 347 H HA 0.252 4.807 4.556 -0.001 0.000 0.371 347 H C -1.121 173.980 175.328 -0.379 0.000 1.190 347 H CA -0.630 55.253 56.048 -0.274 0.000 1.138 347 H CB 2.172 31.803 29.762 -0.219 0.000 1.816 347 H HN 0.386 nan 8.280 nan 0.000 0.551 348 F N 2.091 122.093 119.950 0.087 0.000 2.334 348 F HA 0.198 4.725 4.527 -0.000 0.000 0.365 348 F C 0.987 176.759 175.800 -0.047 0.000 1.124 348 F CA -0.594 57.419 58.000 0.022 0.000 1.166 348 F CB 0.800 39.813 39.000 0.022 0.000 1.355 348 F HN 0.321 nan 8.300 nan 0.000 0.532 349 T N -1.238 113.334 114.554 0.029 0.000 2.944 349 T HA 0.616 4.965 4.350 -0.001 0.000 0.284 349 T C -0.115 174.582 174.700 -0.006 0.000 1.010 349 T CA -0.804 61.258 62.100 -0.064 0.000 1.025 349 T CB 1.807 70.533 68.868 -0.237 0.000 1.079 349 T HN 0.309 nan 8.240 nan 0.000 0.516 350 T N 1.404 115.942 114.554 -0.026 0.000 2.934 350 T HA 0.561 4.910 4.350 -0.001 0.000 0.328 350 T C 1.169 175.852 174.700 -0.029 0.000 1.068 350 T CA -0.444 61.643 62.100 -0.020 0.000 1.018 350 T CB 0.848 69.697 68.868 -0.030 0.000 1.009 350 T HN 0.837 nan 8.240 nan 0.000 0.471 351 A N 2.935 125.755 122.820 -0.000 0.000 2.172 351 A HA 0.052 4.372 4.320 -0.001 0.000 0.216 351 A C 1.956 179.511 177.584 -0.048 0.000 1.154 351 A CA 0.844 52.890 52.037 0.016 0.000 0.701 351 A CB -0.772 18.288 19.000 0.101 0.000 0.789 351 A HN 0.936 nan 8.150 nan 0.000 0.465 352 I N -3.034 117.492 120.570 -0.074 0.000 2.876 352 I HA 0.068 4.238 4.170 -0.001 0.000 0.264 352 I C 0.509 176.555 176.117 -0.119 0.000 1.204 352 I CA 0.429 61.657 61.300 -0.120 0.000 1.485 352 I CB -0.137 37.765 38.000 -0.164 0.000 1.103 352 I HN 0.092 nan 8.210 nan 0.000 0.446 353 D N 1.874 122.218 120.400 -0.094 0.000 2.380 353 D HA 0.117 4.756 4.640 -0.001 0.000 0.230 353 D C 0.967 177.215 176.300 -0.087 0.000 1.154 353 D CA -0.057 53.893 54.000 -0.084 0.000 0.859 353 D CB 1.366 42.124 40.800 -0.069 0.000 1.045 353 D HN 0.042 nan 8.370 nan 0.000 0.495 354 T N 3.097 117.594 114.554 -0.094 0.000 2.788 354 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 354 T C 1.370 176.014 174.700 -0.093 0.000 1.044 354 T CA 0.966 62.998 62.100 -0.113 0.000 1.139 354 T CB 0.127 68.926 68.868 -0.114 0.000 0.867 354 T HN 0.432 nan 8.240 nan 0.000 0.454 355 E N 1.536 121.700 120.200 -0.060 0.000 2.028 355 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 355 E C 2.021 178.630 176.600 0.016 0.000 0.988 355 E CA 0.806 57.194 56.400 -0.020 0.000 0.799 355 E CB -0.940 28.755 29.700 -0.008 0.000 0.755 355 E HN 0.589 nan 8.360 nan 0.000 0.447 356 N N 0.138 118.824 118.700 -0.023 0.000 2.089 356 N HA -0.228 4.512 4.740 -0.001 0.000 0.198 356 N C 1.621 177.134 175.510 0.006 0.000 1.017 356 N CA 1.495 54.524 53.050 -0.034 0.000 0.880 356 N CB -0.034 38.414 38.487 -0.066 0.000 1.042 356 N HN -0.014 nan 8.380 nan 0.000 0.446 357 I N 1.038 121.588 120.570 -0.034 0.000 2.286 357 I HA -0.130 4.040 4.170 -0.001 0.000 0.245 357 I C 2.428 178.552 176.117 0.012 0.000 1.104 357 I CA 0.949 62.222 61.300 -0.045 0.000 1.397 357 I CB -0.874 37.027 38.000 -0.166 0.000 1.072 357 I HN 0.170 nan 8.210 nan 0.000 0.417 358 R N -0.245 120.246 120.500 -0.015 0.000 2.083 358 R HA -0.232 4.108 4.340 -0.001 0.000 0.237 358 R C 2.483 178.858 176.300 0.126 0.000 1.137 358 R CA 1.736 57.843 56.100 0.011 0.000 0.951 358 R CB -0.567 29.698 30.300 -0.058 0.000 0.851 358 R HN 0.268 nan 8.270 nan 0.000 0.434 359 F N 0.491 120.435 119.950 -0.009 0.000 2.026 359 F HA -0.263 4.262 4.527 -0.003 0.000 0.296 359 F C 2.302 178.115 175.800 0.022 0.000 1.133 359 F CA 1.671 59.676 58.000 0.008 0.000 1.188 359 F CB -0.350 38.641 39.000 -0.015 0.000 0.968 359 F HN -0.204 nan 8.300 nan 0.000 0.476 360 V N -0.044 120.040 119.914 0.283 0.000 2.332 360 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 360 V C 2.085 178.172 176.094 -0.012 0.000 1.055 360 V CA 2.182 64.490 62.300 0.014 0.000 1.038 360 V CB -0.850 30.850 31.823 -0.205 0.000 0.651 360 V HN 0.474 nan 8.190 nan 0.000 0.450 361 F N 0.399 120.356 119.950 0.012 0.000 2.186 361 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 361 F C 2.366 178.184 175.800 0.029 0.000 1.090 361 F CA 2.069 60.106 58.000 0.063 0.000 1.307 361 F CB -0.428 38.609 39.000 0.062 0.000 1.019 361 F HN 0.299 nan 8.300 nan 0.000 0.489 362 H N 0.017 119.057 119.070 -0.050 0.000 2.387 362 H HA -0.097 4.459 4.556 0.001 0.000 0.299 362 H C 2.159 177.360 175.328 -0.213 0.000 1.099 362 H CA 1.686 57.640 56.048 -0.156 0.000 1.315 362 H CB -0.352 29.329 29.762 -0.135 0.000 1.380 362 H HN 0.276 nan 8.280 nan 0.000 0.513 363 A N -0.313 122.424 122.820 -0.138 0.000 1.873 363 A HA -0.104 4.216 4.320 -0.001 0.000 0.215 363 A C 2.696 180.176 177.584 -0.172 0.000 1.186 363 A CA 1.612 53.583 52.037 -0.109 0.000 0.616 363 A CB -0.925 18.126 19.000 0.085 0.000 0.823 363 A HN 0.312 nan 8.150 nan 0.000 0.442 364 V N 0.417 120.197 119.914 -0.224 0.000 2.392 364 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 364 V C 2.526 178.390 176.094 -0.383 0.000 1.059 364 V CA 2.376 64.542 62.300 -0.223 0.000 1.051 364 V CB -0.681 31.065 31.823 -0.128 0.000 0.658 364 V HN 0.626 nan 8.190 nan 0.000 0.455 365 K N -0.207 119.805 120.400 -0.646 0.000 2.063 365 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 365 K C 1.817 178.250 176.600 -0.279 0.000 1.048 365 K CA 2.024 58.011 56.287 -0.500 0.000 0.928 365 K CB -0.184 31.967 32.500 -0.581 0.000 0.713 365 K HN 0.503 nan 8.250 nan 0.000 0.442 366 D N -0.229 119.982 120.400 -0.314 0.000 2.077 366 D HA -0.125 4.515 4.640 -0.001 0.000 0.193 366 D C 1.855 178.041 176.300 -0.190 0.000 0.989 366 D CA 1.664 55.528 54.000 -0.228 0.000 0.831 366 D CB -0.856 39.812 40.800 -0.220 0.000 0.979 366 D HN 0.162 nan 8.370 nan 0.000 0.449 367 T N 1.544 115.973 114.554 -0.209 0.000 2.594 367 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 367 T C 2.193 176.704 174.700 -0.315 0.000 1.070 367 T CA 1.380 63.297 62.100 -0.304 0.000 1.166 367 T CB -0.566 68.041 68.868 -0.435 0.000 0.862 367 T HN 0.147 nan 8.240 nan 0.000 0.436 368 I N 0.388 120.802 120.570 -0.261 0.000 2.113 368 I HA -0.144 4.025 4.170 -0.001 0.000 0.238 368 I C 2.432 178.459 176.117 -0.150 0.000 1.070 368 I CA 1.351 62.531 61.300 -0.200 0.000 1.332 368 I CB -0.429 37.496 38.000 -0.125 0.000 1.044 368 I HN 0.185 nan 8.210 nan 0.000 0.402 369 L N -0.000 121.150 121.223 -0.122 0.000 2.083 369 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 369 L C 2.623 179.439 176.870 -0.090 0.000 1.083 369 L CA 1.419 56.201 54.840 -0.097 0.000 0.752 369 L CB -0.594 41.422 42.059 -0.072 0.000 0.899 369 L HN 0.343 nan 8.230 nan 0.000 0.433 370 Q N -0.404 119.338 119.800 -0.098 0.000 2.224 370 Q HA -0.081 4.259 4.340 -0.001 0.000 0.203 370 Q C 0.655 176.615 176.000 -0.066 0.000 0.970 370 Q CA 0.612 56.371 55.803 -0.074 0.000 0.865 370 Q CB 0.054 28.751 28.738 -0.069 0.000 0.922 370 Q HN 0.544 nan 8.270 nan 0.000 0.445 371 E N 0.000 120.145 120.200 -0.092 0.000 2.725 371 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 371 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 371 E CB 0.000 29.636 29.700 -0.106 0.000 0.812 371 E HN 0.000 nan 8.360 nan 0.000 0.440