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 3niv_1_A DATA FIRST_RESID 2 DATA SEQUENCE ILYDYFRSTA CYRVRIALNL KKIAYEKIEV HLXXXXXXXX XXXXXXXXXX DATA SEQUENCE XLVPSLDING QILSQSXAII DYLEEIHPEX PLLPKDPFXK ATLKSXALIV DATA SEQUENCE ACDXHPLNNL RVLNRLKEQF NANEEQVLEW YHHWLKTGFD AFEEKLGALE DATA SEQUENCE RDKPVCFGSE VGLADVCLIP QVYNAHRFHF DXASYPIINE INEYCLTLPA DATA SEQUENCE FHDAAPEAIS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.170 176.117 0.089 0.000 1.063 2 I CA 0.000 61.336 61.300 0.059 0.000 1.566 2 I CB 0.000 38.020 38.000 0.034 0.000 1.214 3 L N 7.166 128.442 121.223 0.088 0.000 2.275 3 L HA 0.528 4.868 4.340 -0.000 0.000 0.288 3 L C -1.207 175.657 176.870 -0.011 0.000 1.046 3 L CA 0.126 55.025 54.840 0.097 0.000 0.805 3 L CB 0.601 42.733 42.059 0.123 0.000 1.193 3 L HN 0.265 nan 8.230 nan 0.000 0.426 4 Y N 3.503 123.833 120.300 0.051 0.000 2.327 4 Y HA 0.453 5.002 4.550 -0.000 0.000 0.336 4 Y C -0.150 175.791 175.900 0.069 0.000 1.035 4 Y CA -0.269 57.861 58.100 0.049 0.000 1.165 4 Y CB 1.116 39.594 38.460 0.029 0.000 1.181 4 Y HN 0.612 nan 8.280 nan 0.000 0.494 5 D N 1.915 122.419 120.400 0.174 0.000 2.780 5 D HA 0.230 4.870 4.640 -0.000 0.000 0.242 5 D C -1.990 174.457 176.300 0.245 0.000 1.135 5 D CA -0.576 53.526 54.000 0.171 0.000 0.859 5 D CB 0.971 41.842 40.800 0.119 0.000 1.530 5 D HN 0.324 nan 8.370 nan 0.000 0.493 6 Y N 4.906 125.266 120.300 0.100 0.000 2.341 6 Y HA 0.267 4.817 4.550 -0.000 0.000 0.338 6 Y C 0.294 176.254 175.900 0.101 0.000 0.965 6 Y CA -1.562 56.605 58.100 0.112 0.000 1.108 6 Y CB 0.656 39.157 38.460 0.069 0.000 1.180 6 Y HN 0.459 nan 8.280 nan 0.000 0.458 7 F N 3.369 123.044 119.950 -0.459 0.000 2.407 7 F HA 0.155 4.681 4.527 -0.000 0.000 0.299 7 F C 1.156 176.647 175.800 -0.516 0.000 1.097 7 F CA 0.813 58.575 58.000 -0.396 0.000 1.422 7 F CB -0.008 38.840 39.000 -0.254 0.000 1.067 7 F HN 0.367 nan 8.300 nan 0.000 0.539 8 R N 0.644 120.098 120.500 -1.743 0.000 2.310 8 R HA 0.125 4.465 4.340 -0.000 0.000 0.202 8 R C 0.604 176.651 176.300 -0.422 0.000 0.933 8 R CA 0.281 55.727 56.100 -1.089 0.000 1.054 8 R CB -0.025 29.641 30.300 -1.056 0.000 0.985 8 R HN 0.253 nan 8.270 nan 0.000 0.489 9 S N 0.251 115.772 115.700 -0.298 0.000 2.489 9 S HA 0.090 4.560 4.470 -0.000 0.000 0.277 9 S C 1.108 175.739 174.600 0.052 0.000 1.230 9 S CA -0.521 57.718 58.200 0.065 0.000 1.053 9 S CB 1.387 64.717 63.200 0.216 0.000 0.955 9 S HN 0.090 nan 8.310 nan 0.000 0.488 10 T N 5.343 119.958 114.554 0.102 0.000 2.674 10 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 10 T C 2.195 176.894 174.700 -0.002 0.000 1.039 10 T CA 1.643 63.746 62.100 0.004 0.000 1.150 10 T CB -0.732 67.926 68.868 -0.350 0.000 0.864 10 T HN 0.827 nan 8.240 nan 0.000 0.427 11 A N 0.757 123.601 122.820 0.040 0.000 1.903 11 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 11 A C 2.715 180.331 177.584 0.053 0.000 1.191 11 A CA 1.933 54.002 52.037 0.053 0.000 0.638 11 A CB -1.470 17.598 19.000 0.114 0.000 0.823 11 A HN 0.648 nan 8.150 nan 0.000 0.451 12 C N -2.390 116.960 119.300 0.084 0.000 2.435 12 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 12 C C 2.457 177.502 174.990 0.093 0.000 1.321 12 C CA 0.893 59.958 59.018 0.079 0.000 1.752 12 C CB -1.485 26.311 27.740 0.093 0.000 1.959 12 C HN 0.697 nan 8.230 nan 0.000 0.500 13 Y N 2.254 122.504 120.300 -0.083 0.000 2.163 13 Y HA -0.125 4.424 4.550 -0.000 0.000 0.288 13 Y C 2.489 178.318 175.900 -0.117 0.000 1.136 13 Y CA 1.447 59.474 58.100 -0.120 0.000 1.147 13 Y CB -0.796 37.560 38.460 -0.173 0.000 0.987 13 Y HN 0.310 nan 8.280 nan 0.000 0.509 14 R N -0.684 119.783 120.500 -0.056 0.000 2.094 14 R HA -0.188 4.151 4.340 -0.000 0.000 0.239 14 R C 2.238 178.467 176.300 -0.119 0.000 1.137 14 R CA 2.201 58.215 56.100 -0.143 0.000 0.943 14 R CB -1.046 29.196 30.300 -0.097 0.000 0.850 14 R HN 0.214 nan 8.270 nan 0.000 0.433 15 V N 1.234 121.107 119.914 -0.069 0.000 2.287 15 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 15 V C 2.398 178.408 176.094 -0.141 0.000 1.053 15 V CA 1.902 64.145 62.300 -0.095 0.000 1.027 15 V CB -0.599 31.184 31.823 -0.066 0.000 0.646 15 V HN 0.325 nan 8.190 nan 0.000 0.447 16 R N -0.291 120.165 120.500 -0.074 0.000 2.083 16 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 16 R C 2.269 178.510 176.300 -0.099 0.000 1.137 16 R CA 1.881 57.950 56.100 -0.052 0.000 0.951 16 R CB -0.498 29.846 30.300 0.073 0.000 0.851 16 R HN 0.474 nan 8.270 nan 0.000 0.434 17 I N 0.623 121.096 120.570 -0.162 0.000 2.127 17 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 17 I C 2.697 178.636 176.117 -0.296 0.000 1.075 17 I CA 1.393 62.489 61.300 -0.339 0.000 1.334 17 I CB -0.706 36.928 38.000 -0.610 0.000 1.040 17 I HN 0.185 nan 8.210 nan 0.000 0.405 18 A N 1.276 123.953 122.820 -0.238 0.000 1.917 18 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 18 A C 2.339 179.812 177.584 -0.185 0.000 1.182 18 A CA 1.621 53.547 52.037 -0.184 0.000 0.633 18 A CB -0.945 17.971 19.000 -0.141 0.000 0.819 18 A HN 0.415 nan 8.150 nan 0.000 0.448 19 L N -0.712 120.371 121.223 -0.234 0.000 2.141 19 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 19 L C 2.334 179.133 176.870 -0.119 0.000 1.094 19 L CA 1.554 56.226 54.840 -0.280 0.000 0.763 19 L CB -0.568 41.074 42.059 -0.695 0.000 0.908 19 L HN 0.534 nan 8.230 nan 0.000 0.437 20 N N -0.213 118.442 118.700 -0.076 0.000 2.109 20 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 20 N C 1.944 177.427 175.510 -0.045 0.000 1.034 20 N CA 0.652 53.694 53.050 -0.013 0.000 0.846 20 N CB -0.076 38.404 38.487 -0.012 0.000 1.010 20 N HN 0.161 nan 8.380 nan 0.000 0.425 21 L N 1.352 122.521 121.223 -0.090 0.000 2.034 21 L HA -0.252 4.088 4.340 -0.000 0.000 0.217 21 L C 2.415 179.267 176.870 -0.030 0.000 1.077 21 L CA 1.748 56.557 54.840 -0.051 0.000 0.769 21 L CB -0.557 41.459 42.059 -0.072 0.000 0.890 21 L HN 0.352 nan 8.230 nan 0.000 0.435 22 K N -0.015 120.335 120.400 -0.084 0.000 2.469 22 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 22 K C 0.867 177.333 176.600 -0.224 0.000 1.028 22 K CA -0.018 56.195 56.287 -0.124 0.000 1.170 22 K CB -0.494 31.896 32.500 -0.183 0.000 0.874 22 K HN 0.346 nan 8.250 nan 0.000 0.507 23 K N -0.045 120.294 120.400 -0.101 0.000 3.071 23 K HA -0.165 4.155 4.320 -0.000 0.000 0.262 23 K C -0.681 175.866 176.600 -0.088 0.000 0.977 23 K CA 0.564 56.824 56.287 -0.044 0.000 0.721 23 K CB -1.825 30.687 32.500 0.020 0.000 1.293 23 K HN 0.505 nan 8.250 nan 0.000 0.475 24 I N 1.082 121.563 120.570 -0.149 0.000 2.416 24 I HA 0.113 4.283 4.170 -0.000 0.000 0.288 24 I C 0.910 177.102 176.117 0.125 0.000 1.051 24 I CA 0.109 61.352 61.300 -0.095 0.000 1.375 24 I CB 1.286 39.189 38.000 -0.161 0.000 1.407 24 I HN 0.211 nan 8.210 nan 0.000 0.516 25 A N 7.739 130.626 122.820 0.113 0.000 2.444 25 A HA 0.434 4.754 4.320 -0.000 0.000 0.273 25 A C -0.449 177.255 177.584 0.200 0.000 1.136 25 A CA 0.125 52.233 52.037 0.118 0.000 0.799 25 A CB -0.595 18.441 19.000 0.059 0.000 1.081 25 A HN 0.746 nan 8.150 nan 0.000 0.509 26 Y N -0.104 120.187 120.300 -0.014 0.000 3.068 26 Y HA 0.835 5.385 4.550 -0.000 0.000 0.302 26 Y C -0.377 175.509 175.900 -0.023 0.000 1.610 26 Y CA -1.034 57.059 58.100 -0.012 0.000 1.078 26 Y CB 1.165 39.618 38.460 -0.012 0.000 1.418 26 Y HN 0.543 nan 8.280 nan 0.000 0.525 27 E N 1.451 121.649 120.200 -0.003 0.000 2.313 27 E HA 0.276 4.626 4.350 -0.000 0.000 0.280 27 E C -1.961 174.615 176.600 -0.040 0.000 0.898 27 E CA -0.830 55.497 56.400 -0.122 0.000 0.803 27 E CB 1.788 31.451 29.700 -0.062 0.000 1.286 27 E HN 0.623 nan 8.360 nan 0.000 0.401 28 K N 4.496 124.831 120.400 -0.109 0.000 2.118 28 K HA 0.507 4.827 4.320 -0.000 0.000 0.267 28 K C -0.734 175.790 176.600 -0.127 0.000 0.991 28 K CA -0.459 55.803 56.287 -0.041 0.000 0.916 28 K CB 0.864 33.355 32.500 -0.017 0.000 1.041 28 K HN 0.518 nan 8.250 nan 0.000 0.455 29 I N 4.086 124.555 120.570 -0.169 0.000 2.517 29 I HA 0.134 4.304 4.170 -0.000 0.000 0.280 29 I C -0.705 175.351 176.117 -0.103 0.000 1.061 29 I CA -0.721 60.441 61.300 -0.229 0.000 1.091 29 I CB 1.675 39.334 38.000 -0.568 0.000 1.205 29 I HN 0.533 nan 8.210 nan 0.000 0.459 30 E N 6.206 126.374 120.200 -0.054 0.000 2.223 30 E HA 0.357 4.707 4.350 -0.000 0.000 0.282 30 E C -0.194 176.384 176.600 -0.037 0.000 1.046 30 E CA -0.050 56.349 56.400 -0.001 0.000 0.857 30 E CB 2.240 31.932 29.700 -0.014 0.000 1.055 30 E HN 0.468 nan 8.360 nan 0.000 0.409 31 V N 0.788 120.707 119.914 0.008 0.000 3.145 31 V HA 0.470 4.590 4.120 -0.000 0.000 0.311 31 V C 0.489 176.500 176.094 -0.139 0.000 1.238 31 V CA -0.673 61.544 62.300 -0.140 0.000 1.066 31 V CB 1.925 33.760 31.823 0.021 0.000 1.144 31 V HN 0.655 nan 8.190 nan 0.000 0.465 32 H N 0.311 119.441 119.070 0.100 0.000 3.352 32 H HA 0.679 5.234 4.556 -0.000 0.000 0.258 32 H C -0.340 174.768 175.328 -0.367 0.000 1.429 32 H CA 0.366 56.387 56.048 -0.045 0.000 1.923 32 H CB 0.338 30.099 29.762 -0.003 0.000 1.517 32 H HN 0.468 nan 8.280 nan 0.000 0.639 54 V N 0.571 120.507 119.914 0.038 0.000 2.656 54 V HA 0.786 4.906 4.120 -0.000 0.000 0.307 54 V C -2.398 173.749 176.094 0.088 0.000 1.051 54 V CA -1.584 60.770 62.300 0.090 0.000 0.893 54 V CB 1.602 33.511 31.823 0.144 0.000 0.999 54 V HN 0.546 nan 8.190 nan 0.000 0.426 55 P HA 0.499 nan 4.420 nan 0.000 0.276 55 P C -0.528 176.807 177.300 0.059 0.000 1.244 55 P CA -0.035 63.117 63.100 0.087 0.000 0.801 55 P CB 1.542 33.280 31.700 0.064 0.000 1.006 56 S N 0.726 116.477 115.700 0.084 0.000 2.536 56 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 56 S C -1.238 173.425 174.600 0.105 0.000 1.134 56 S CA -0.790 57.435 58.200 0.042 0.000 0.897 56 S CB 1.222 64.404 63.200 -0.030 0.000 1.094 56 S HN 0.260 nan 8.310 nan 0.000 0.473 57 L N 2.600 123.845 121.223 0.037 0.000 2.307 57 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 57 L C -0.669 176.227 176.870 0.043 0.000 1.023 57 L CA -0.104 54.767 54.840 0.051 0.000 0.810 57 L CB 1.466 43.500 42.059 -0.041 0.000 1.231 57 L HN 0.944 nan 8.230 nan 0.000 0.423 58 D N 5.598 126.081 120.400 0.138 0.000 2.280 58 D HA 0.274 4.913 4.640 -0.000 0.000 0.236 58 D C -0.856 175.483 176.300 0.065 0.000 1.082 58 D CA -0.276 53.788 54.000 0.106 0.000 0.834 58 D CB 0.925 41.864 40.800 0.231 0.000 1.100 58 D HN 0.466 nan 8.370 nan 0.000 0.486 59 I N 3.566 124.143 120.570 0.013 0.000 2.460 59 I HA 0.125 4.295 4.170 -0.000 0.000 0.277 59 I C -0.041 176.096 176.117 0.034 0.000 1.057 59 I CA -0.719 60.596 61.300 0.024 0.000 1.179 59 I CB 0.411 38.397 38.000 -0.023 0.000 1.329 59 I HN 0.280 nan 8.210 nan 0.000 0.478 60 N N 5.156 123.886 118.700 0.049 0.000 2.705 60 N HA -0.219 4.521 4.740 -0.000 0.000 0.255 60 N C 1.002 176.530 175.510 0.031 0.000 1.008 60 N CA 1.320 54.395 53.050 0.042 0.000 0.742 60 N CB -0.918 37.595 38.487 0.043 0.000 0.906 60 N HN 1.116 nan 8.380 nan 0.000 0.541 61 G N -1.137 107.682 108.800 0.032 0.000 2.299 61 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.237 61 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.237 61 G C -0.113 174.787 174.900 -0.001 0.000 1.027 61 G CA 0.293 45.404 45.100 0.018 0.000 0.619 61 G HN 0.507 nan 8.290 nan 0.000 0.513 62 Q N 0.675 120.471 119.800 -0.007 0.000 2.294 62 Q HA 0.590 4.929 4.340 -0.000 0.000 0.257 62 Q C -0.044 175.921 176.000 -0.057 0.000 0.955 62 Q CA -0.228 55.556 55.803 -0.032 0.000 0.936 62 Q CB 1.904 30.622 28.738 -0.033 0.000 1.188 62 Q HN 0.605 nan 8.270 nan 0.000 0.420 63 I N 3.587 124.116 120.570 -0.069 0.000 2.392 63 I HA 0.415 4.585 4.170 -0.000 0.000 0.295 63 I C -1.594 174.461 176.117 -0.103 0.000 0.985 63 I CA -0.986 60.262 61.300 -0.086 0.000 1.221 63 I CB 0.905 38.842 38.000 -0.105 0.000 1.366 63 I HN 0.484 nan 8.210 nan 0.000 0.467 64 L N 7.127 128.282 121.223 -0.115 0.000 2.409 64 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 64 L C -0.801 176.019 176.870 -0.083 0.000 0.980 64 L CA 0.132 54.898 54.840 -0.123 0.000 0.826 64 L CB 2.049 43.977 42.059 -0.218 0.000 1.268 64 L HN 0.696 nan 8.230 nan 0.000 0.407 65 S N 2.969 118.632 115.700 -0.062 0.000 2.767 65 S HA 0.749 5.218 4.470 -0.000 0.000 0.300 65 S C -1.372 173.213 174.600 -0.026 0.000 1.123 65 S CA -0.685 57.493 58.200 -0.038 0.000 0.992 65 S CB 1.391 64.570 63.200 -0.035 0.000 1.138 65 S HN 0.616 nan 8.310 nan 0.000 0.550 66 Q N 0.817 120.611 119.800 -0.010 0.000 2.476 66 Q HA -0.102 4.238 4.340 -0.000 0.000 0.256 66 Q C 0.060 176.062 176.000 0.002 0.000 1.269 66 Q CA 0.175 55.977 55.803 -0.002 0.000 0.627 66 Q CB -1.586 27.148 28.738 -0.007 0.000 0.751 66 Q HN 1.078 nan 8.270 nan 0.000 0.317 70 I N 0.936 121.518 120.570 0.021 0.000 2.208 70 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 70 I C 2.297 178.458 176.117 0.073 0.000 1.097 70 I CA 1.972 63.290 61.300 0.029 0.000 1.363 70 I CB -0.198 37.798 38.000 -0.006 0.000 1.051 70 I HN 0.440 nan 8.210 nan 0.000 0.413 71 I N 0.342 120.932 120.570 0.034 0.000 2.252 71 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 71 I C 2.011 178.154 176.117 0.042 0.000 1.102 71 I CA 1.289 62.600 61.300 0.019 0.000 1.385 71 I CB -0.392 37.602 38.000 -0.010 0.000 1.064 71 I HN 0.197 nan 8.210 nan 0.000 0.414 72 D N -0.091 120.340 120.400 0.052 0.000 2.178 72 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 72 D C 1.861 178.205 176.300 0.073 0.000 0.980 72 D CA 1.198 55.227 54.000 0.049 0.000 0.842 72 D CB -0.253 40.572 40.800 0.042 0.000 0.948 72 D HN 0.360 nan 8.370 nan 0.000 0.472 73 Y N 1.456 121.752 120.300 -0.006 0.000 2.114 73 Y HA -0.198 4.352 4.550 -0.001 0.000 0.284 73 Y C 2.206 178.111 175.900 0.009 0.000 1.143 73 Y CA 1.462 59.563 58.100 0.001 0.000 1.135 73 Y CB -0.445 38.014 38.460 -0.001 0.000 0.980 73 Y HN -0.102 nan 8.280 nan 0.000 0.499 74 L N 0.038 121.325 121.223 0.107 0.000 1.990 74 L HA -0.272 4.067 4.340 -0.000 0.000 0.213 74 L C 2.488 179.341 176.870 -0.029 0.000 1.072 74 L CA 1.977 56.825 54.840 0.013 0.000 0.755 74 L CB -0.845 41.228 42.059 0.023 0.000 0.889 74 L HN 0.216 nan 8.230 nan 0.000 0.432 75 E N 0.330 120.525 120.200 -0.008 0.000 2.171 75 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 75 E C 1.946 178.530 176.600 -0.027 0.000 0.997 75 E CA 1.796 58.197 56.400 0.002 0.000 0.810 75 E CB 0.033 29.736 29.700 0.005 0.000 0.738 75 E HN 0.519 nan 8.360 nan 0.000 0.467 76 E N -0.238 119.910 120.200 -0.087 0.000 2.086 76 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 76 E C 2.118 178.626 176.600 -0.154 0.000 0.975 76 E CA 1.282 57.613 56.400 -0.116 0.000 0.813 76 E CB -0.286 29.336 29.700 -0.129 0.000 0.768 76 E HN 0.542 nan 8.360 nan 0.000 0.457 77 I N -1.979 118.440 120.570 -0.253 0.000 2.876 77 I HA 0.080 4.250 4.170 -0.000 0.000 0.264 77 I C 0.884 176.960 176.117 -0.069 0.000 1.204 77 I CA 0.824 61.999 61.300 -0.209 0.000 1.485 77 I CB -0.067 37.728 38.000 -0.341 0.000 1.103 77 I HN 0.029 nan 8.210 nan 0.000 0.446 78 H N 1.970 120.970 119.070 -0.116 0.000 2.348 78 H HA 0.375 4.931 4.556 -0.000 0.000 0.232 78 H C -2.194 173.107 175.328 -0.045 0.000 1.419 78 H CA -1.861 54.151 56.048 -0.061 0.000 1.416 78 H CB 0.748 30.486 29.762 -0.040 0.000 1.510 78 H HN -0.028 nan 8.280 nan 0.000 0.507 79 P HA -0.135 nan 4.420 nan 0.000 0.219 79 P C 0.105 177.408 177.300 0.006 0.000 1.146 79 P CA 0.925 64.013 63.100 -0.020 0.000 0.808 79 P CB 0.371 32.038 31.700 -0.055 0.000 0.779 83 L N 0.654 121.908 121.223 0.051 0.000 2.592 83 L HA 0.334 4.674 4.340 -0.000 0.000 0.227 83 L C 0.427 177.331 176.870 0.057 0.000 1.127 83 L CA 0.490 55.361 54.840 0.053 0.000 0.884 83 L CB 0.013 42.091 42.059 0.031 0.000 1.065 83 L HN 0.255 nan 8.230 nan 0.000 0.457 84 L N -0.977 120.277 121.223 0.051 0.000 2.434 84 L HA 0.490 4.830 4.340 -0.000 0.000 0.260 84 L C -2.308 174.595 176.870 0.055 0.000 0.983 84 L CA -1.849 53.017 54.840 0.042 0.000 0.820 84 L CB 2.117 44.181 42.059 0.009 0.000 1.361 84 L HN -0.223 nan 8.230 nan 0.000 0.410 85 P HA 0.155 nan 4.420 nan 0.000 0.271 85 P C -0.125 177.202 177.300 0.045 0.000 1.244 85 P CA -0.352 62.800 63.100 0.088 0.000 0.793 85 P CB 0.801 32.562 31.700 0.102 0.000 0.984 86 K N -0.292 120.141 120.400 0.054 0.000 2.098 86 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 86 K C 0.406 177.026 176.600 0.032 0.000 1.051 86 K CA 0.538 56.847 56.287 0.037 0.000 0.957 86 K CB -0.338 32.185 32.500 0.038 0.000 0.738 86 K HN 0.556 nan 8.250 nan 0.000 0.447 87 D N 1.637 122.064 120.400 0.045 0.000 2.554 87 D HA -0.045 4.595 4.640 -0.000 0.000 0.251 87 D C -1.842 174.480 176.300 0.036 0.000 1.213 87 D CA -1.100 52.931 54.000 0.051 0.000 0.900 87 D CB 1.017 41.861 40.800 0.074 0.000 1.135 87 D HN -0.098 nan 8.370 nan 0.000 0.522 88 P HA -0.123 nan 4.420 nan 0.000 0.217 88 P C 0.385 177.712 177.300 0.044 0.000 1.151 88 P CA 0.745 63.867 63.100 0.036 0.000 0.849 88 P CB -0.008 31.721 31.700 0.050 0.000 0.787 92 A N 1.017 123.699 122.820 -0.231 0.000 1.969 92 A HA 0.002 4.321 4.320 -0.000 0.000 0.218 92 A C 1.903 179.298 177.584 -0.314 0.000 1.169 92 A CA 2.078 53.977 52.037 -0.230 0.000 0.635 92 A CB -0.803 18.076 19.000 -0.202 0.000 0.810 92 A HN 0.429 nan 8.150 nan 0.000 0.445 93 T N 0.285 114.545 114.554 -0.490 0.000 2.812 93 T HA -0.027 4.323 4.350 -0.000 0.000 0.264 93 T C 1.805 176.303 174.700 -0.337 0.000 1.042 93 T CA 1.332 63.129 62.100 -0.506 0.000 1.140 93 T CB -0.314 68.121 68.868 -0.722 0.000 0.870 93 T HN 0.356 nan 8.240 nan 0.000 0.445 94 L N 0.348 121.387 121.223 -0.306 0.000 2.046 94 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 94 L C 2.631 179.423 176.870 -0.130 0.000 1.077 94 L CA 1.209 55.929 54.840 -0.200 0.000 0.747 94 L CB -0.341 41.625 42.059 -0.156 0.000 0.896 94 L HN 0.127 nan 8.230 nan 0.000 0.432 95 K N 0.386 120.710 120.400 -0.127 0.000 2.044 95 K HA -0.129 4.190 4.320 -0.000 0.000 0.210 95 K C 1.355 177.908 176.600 -0.079 0.000 1.049 95 K CA 1.213 57.450 56.287 -0.083 0.000 0.927 95 K CB -0.255 32.193 32.500 -0.086 0.000 0.713 95 K HN 0.436 nan 8.250 nan 0.000 0.443 99 L N 0.723 121.959 121.223 0.020 0.000 2.109 99 L HA 0.003 4.342 4.340 -0.000 0.000 0.207 99 L C 2.297 179.165 176.870 -0.003 0.000 1.086 99 L CA 1.348 56.185 54.840 -0.004 0.000 0.760 99 L CB -0.462 41.580 42.059 -0.027 0.000 0.910 99 L HN 0.446 nan 8.230 nan 0.000 0.437 100 I N -0.558 120.026 120.570 0.023 0.000 2.248 100 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 100 I C 2.369 178.487 176.117 0.003 0.000 1.107 100 I CA 1.290 62.606 61.300 0.026 0.000 1.373 100 I CB -0.205 37.855 38.000 0.101 0.000 1.055 100 I HN 0.076 nan 8.210 nan 0.000 0.418 101 V N 0.504 120.441 119.914 0.039 0.000 2.331 101 V HA -0.107 4.013 4.120 -0.000 0.000 0.242 101 V C 2.463 178.531 176.094 -0.043 0.000 1.034 101 V CA 1.758 64.035 62.300 -0.039 0.000 1.027 101 V CB -0.554 31.252 31.823 -0.028 0.000 0.667 101 V HN 0.457 nan 8.190 nan 0.000 0.457 102 A N -2.154 120.658 122.820 -0.013 0.000 2.167 102 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 102 A C 2.060 179.632 177.584 -0.020 0.000 1.151 102 A CA 1.619 53.657 52.037 0.002 0.000 0.735 102 A CB -0.499 18.503 19.000 0.003 0.000 0.802 102 A HN 0.592 nan 8.150 nan 0.000 0.467 103 C N -1.349 117.920 119.300 -0.052 0.000 2.735 103 C HA 0.254 4.714 4.460 -0.000 0.000 0.444 103 C C 0.407 175.313 174.990 -0.139 0.000 1.331 103 C CA -0.344 58.624 59.018 -0.083 0.000 2.225 103 C CB -0.336 27.363 27.740 -0.069 0.000 2.917 103 C HN 0.482 nan 8.230 nan 0.000 0.567 107 P HA -0.137 nan 4.420 nan 0.000 0.216 107 P C 1.520 178.649 177.300 -0.285 0.000 1.153 107 P CA 1.272 64.208 63.100 -0.273 0.000 0.858 107 P CB 0.081 31.657 31.700 -0.205 0.000 0.789 108 L N -1.006 119.997 121.223 -0.367 0.000 2.191 108 L HA -0.086 4.253 4.340 -0.000 0.000 0.212 108 L C 1.319 178.141 176.870 -0.081 0.000 1.103 108 L CA 1.828 56.449 54.840 -0.365 0.000 0.769 108 L CB -1.583 39.845 42.059 -1.051 0.000 0.908 108 L HN 0.087 nan 8.230 nan 0.000 0.438 109 N N -0.473 118.074 118.700 -0.254 0.000 2.205 109 N HA 0.001 4.741 4.740 -0.000 0.000 0.201 109 N C 0.532 175.941 175.510 -0.168 0.000 1.128 109 N CA -0.083 52.789 53.050 -0.297 0.000 0.867 109 N CB -0.048 37.893 38.487 -0.909 0.000 0.996 109 N HN 0.355 nan 8.380 nan 0.000 0.503 110 N N 0.784 119.347 118.700 -0.229 0.000 2.395 110 N HA -0.090 4.650 4.740 -0.000 0.000 0.246 110 N C 1.385 176.889 175.510 -0.011 0.000 1.246 110 N CA -0.291 52.649 53.050 -0.184 0.000 0.879 110 N CB 0.654 38.998 38.487 -0.237 0.000 1.098 110 N HN -0.118 nan 8.380 nan 0.000 0.444 111 L N 4.001 125.256 121.223 0.054 0.000 2.043 111 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 111 L C 2.490 179.388 176.870 0.047 0.000 1.075 111 L CA 1.782 56.679 54.840 0.095 0.000 0.752 111 L CB -0.888 41.238 42.059 0.112 0.000 0.891 111 L HN 0.766 nan 8.230 nan 0.000 0.432 112 R N -1.143 119.363 120.500 0.011 0.000 2.127 112 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 112 R C 1.738 178.029 176.300 -0.014 0.000 1.134 112 R CA 2.029 58.125 56.100 -0.007 0.000 0.975 112 R CB -1.112 29.175 30.300 -0.022 0.000 0.865 112 R HN 0.361 nan 8.270 nan 0.000 0.447 113 V N 1.958 121.864 119.914 -0.014 0.000 2.488 113 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 113 V C 2.567 178.621 176.094 -0.067 0.000 1.046 113 V CA 1.246 63.534 62.300 -0.020 0.000 1.053 113 V CB -0.386 31.460 31.823 0.038 0.000 0.679 113 V HN 0.234 nan 8.190 nan 0.000 0.458 114 L N 0.298 121.513 121.223 -0.013 0.000 2.083 114 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 114 L C 2.386 179.239 176.870 -0.028 0.000 1.083 114 L CA 1.402 56.230 54.840 -0.020 0.000 0.752 114 L CB -0.820 41.306 42.059 0.113 0.000 0.899 114 L HN 0.365 nan 8.230 nan 0.000 0.433 115 N N 0.297 118.994 118.700 -0.004 0.000 2.270 115 N HA -0.160 4.580 4.740 -0.000 0.000 0.181 115 N C 1.943 177.435 175.510 -0.029 0.000 1.016 115 N CA 0.885 53.931 53.050 -0.006 0.000 0.870 115 N CB -0.218 38.271 38.487 0.003 0.000 0.979 115 N HN 0.173 nan 8.380 nan 0.000 0.431 116 R N 0.989 121.464 120.500 -0.042 0.000 2.096 116 R HA 0.098 4.438 4.340 -0.000 0.000 0.235 116 R C 2.007 178.291 176.300 -0.027 0.000 1.127 116 R CA 0.810 56.883 56.100 -0.046 0.000 0.968 116 R CB -0.435 29.842 30.300 -0.038 0.000 0.861 116 R HN 0.194 nan 8.270 nan 0.000 0.440 117 L N -0.103 121.087 121.223 -0.055 0.000 2.093 117 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 117 L C 2.231 179.140 176.870 0.065 0.000 1.085 117 L CA 1.583 56.428 54.840 0.008 0.000 0.755 117 L CB -0.331 41.567 42.059 -0.269 0.000 0.904 117 L HN 0.159 nan 8.230 nan 0.000 0.435 118 K N -0.317 120.084 120.400 0.001 0.000 2.062 118 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 118 K C 2.084 178.676 176.600 -0.014 0.000 1.051 118 K CA 1.066 57.358 56.287 0.008 0.000 0.941 118 K CB -0.048 32.456 32.500 0.007 0.000 0.719 118 K HN 0.245 nan 8.250 nan 0.000 0.440 119 E N 1.205 121.379 120.200 -0.043 0.000 2.001 119 E HA -0.259 4.090 4.350 -0.000 0.000 0.195 119 E C 2.070 178.580 176.600 -0.151 0.000 1.002 119 E CA 1.431 57.784 56.400 -0.079 0.000 0.819 119 E CB 0.017 29.668 29.700 -0.082 0.000 0.769 119 E HN 0.269 nan 8.360 nan 0.000 0.454 120 Q N -1.262 118.382 119.800 -0.260 0.000 2.135 120 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 120 Q C 1.416 176.990 176.000 -0.710 0.000 0.981 120 Q CA 1.555 56.998 55.803 -0.600 0.000 0.856 120 Q CB 0.060 28.197 28.738 -1.002 0.000 0.902 120 Q HN 0.333 nan 8.270 nan 0.000 0.425 121 F N -0.777 119.138 119.950 -0.059 0.000 2.746 121 F HA 0.245 4.772 4.527 -0.000 0.000 0.320 121 F C 0.010 175.786 175.800 -0.042 0.000 1.097 121 F CA -0.562 57.407 58.000 -0.051 0.000 1.195 121 F CB 0.473 39.432 39.000 -0.069 0.000 1.056 121 F HN -0.097 nan 8.300 nan 0.000 0.562 122 N N 1.296 120.039 118.700 0.072 0.000 2.707 122 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 122 N C 0.260 175.807 175.510 0.063 0.000 0.998 122 N CA 0.737 53.815 53.050 0.046 0.000 0.751 122 N CB -1.026 37.479 38.487 0.030 0.000 0.920 122 N HN 0.316 nan 8.380 nan 0.000 0.539 123 A N 0.911 123.775 122.820 0.072 0.000 2.545 123 A HA 0.158 4.478 4.320 -0.000 0.000 0.253 123 A C 1.104 178.710 177.584 0.036 0.000 1.074 123 A CA 0.117 52.181 52.037 0.044 0.000 0.760 123 A CB 0.125 19.130 19.000 0.008 0.000 1.005 123 A HN 0.607 nan 8.150 nan 0.000 0.506 124 N N 1.467 120.189 118.700 0.036 0.000 2.327 124 N HA 0.066 4.805 4.740 -0.000 0.000 0.257 124 N C 0.867 176.403 175.510 0.043 0.000 1.281 124 N CA 0.259 53.330 53.050 0.035 0.000 0.942 124 N CB 0.277 38.783 38.487 0.031 0.000 1.199 124 N HN 0.728 nan 8.380 nan 0.000 0.532 125 E N -0.670 119.557 120.200 0.044 0.000 2.077 125 E HA -0.323 4.027 4.350 -0.000 0.000 0.193 125 E C 1.344 177.979 176.600 0.058 0.000 0.989 125 E CA 1.432 57.865 56.400 0.055 0.000 0.800 125 E CB -0.208 29.522 29.700 0.050 0.000 0.746 125 E HN 0.816 nan 8.360 nan 0.000 0.452 126 E N 0.378 120.606 120.200 0.047 0.000 2.153 126 E HA -0.266 4.083 4.350 -0.000 0.000 0.194 126 E C 2.099 178.726 176.600 0.045 0.000 0.988 126 E CA 1.157 57.582 56.400 0.041 0.000 0.811 126 E CB -0.226 29.496 29.700 0.036 0.000 0.746 126 E HN 0.436 nan 8.360 nan 0.000 0.466 127 Q N 0.850 120.680 119.800 0.049 0.000 2.046 127 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 127 Q C 2.536 178.596 176.000 0.100 0.000 0.975 127 Q CA 1.729 57.567 55.803 0.057 0.000 0.836 127 Q CB -0.078 28.680 28.738 0.033 0.000 0.896 127 Q HN 0.195 nan 8.270 nan 0.000 0.428 128 V N 1.340 121.311 119.914 0.095 0.000 2.392 128 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 128 V C 2.214 178.450 176.094 0.236 0.000 1.059 128 V CA 1.258 63.650 62.300 0.153 0.000 1.051 128 V CB -0.476 31.432 31.823 0.142 0.000 0.658 128 V HN 0.377 nan 8.190 nan 0.000 0.455 129 L N -0.214 121.082 121.223 0.122 0.000 2.093 129 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 129 L C 2.484 179.322 176.870 -0.054 0.000 1.085 129 L CA 2.077 56.905 54.840 -0.020 0.000 0.755 129 L CB -1.071 40.906 42.059 -0.138 0.000 0.904 129 L HN 0.509 nan 8.230 nan 0.000 0.435 130 E N -0.774 119.453 120.200 0.046 0.000 2.047 130 E HA -0.259 4.091 4.350 -0.000 0.000 0.191 130 E C 2.175 178.856 176.600 0.135 0.000 0.987 130 E CA 1.133 57.579 56.400 0.077 0.000 0.799 130 E CB -0.241 29.493 29.700 0.057 0.000 0.752 130 E HN 0.482 nan 8.360 nan 0.000 0.449 131 W N 0.569 121.860 121.300 -0.015 0.000 2.315 131 W HA -0.308 4.351 4.660 -0.000 0.000 0.323 131 W C 1.844 178.367 176.519 0.006 0.000 1.233 131 W CA 1.773 59.100 57.345 -0.030 0.000 1.267 131 W CB -0.956 28.547 29.460 0.073 0.000 1.160 131 W HN 0.210 nan 8.180 nan 0.000 0.474 132 Y N 0.892 121.352 120.300 0.267 0.000 2.165 132 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 132 Y C 2.905 178.816 175.900 0.019 0.000 1.155 132 Y CA 2.711 60.886 58.100 0.125 0.000 1.164 132 Y CB -1.175 37.300 38.460 0.024 0.000 0.978 132 Y HN 0.108 nan 8.280 nan 0.000 0.513 133 H N -2.958 116.222 119.070 0.184 0.000 2.462 133 H HA -0.144 4.412 4.556 -0.000 0.000 0.292 133 H C 1.924 177.183 175.328 -0.114 0.000 1.049 133 H CA 0.777 56.881 56.048 0.094 0.000 1.334 133 H CB -0.005 29.945 29.762 0.313 0.000 1.404 133 H HN 0.419 nan 8.280 nan 0.000 0.544 134 H N -0.003 118.933 119.070 -0.224 0.000 2.353 134 H HA -0.178 4.377 4.556 -0.000 0.000 0.300 134 H C 1.599 176.536 175.328 -0.652 0.000 1.090 134 H CA 1.851 57.575 56.048 -0.540 0.000 1.327 134 H CB -0.428 28.767 29.762 -0.945 0.000 1.383 134 H HN 0.359 nan 8.280 nan 0.000 0.508 135 W N -0.287 120.667 121.300 -0.577 0.000 2.518 135 W HA 0.002 4.662 4.660 -0.000 0.000 0.273 135 W C 1.982 178.099 176.519 -0.671 0.000 1.247 135 W CA -0.386 56.544 57.345 -0.693 0.000 1.288 135 W CB 0.103 29.163 29.460 -0.667 0.000 1.107 135 W HN 0.174 nan 8.180 nan 0.000 0.586 136 L N 1.164 122.057 121.223 -0.550 0.000 2.017 136 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 136 L C 2.435 178.844 176.870 -0.769 0.000 1.073 136 L CA 1.799 56.086 54.840 -0.922 0.000 0.745 136 L CB -1.581 39.729 42.059 -1.249 0.000 0.894 136 L HN 0.087 nan 8.230 nan 0.000 0.432 137 K N -0.555 119.580 120.400 -0.442 0.000 2.026 137 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 137 K C 1.959 178.551 176.600 -0.015 0.000 1.048 137 K CA 1.991 58.321 56.287 0.073 0.000 0.929 137 K CB 0.092 32.726 32.500 0.223 0.000 0.713 137 K HN 0.260 nan 8.250 nan 0.000 0.439 138 T N -0.156 114.277 114.554 -0.201 0.000 2.708 138 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 138 T C 1.772 176.406 174.700 -0.110 0.000 1.037 138 T CA 1.490 63.505 62.100 -0.142 0.000 1.146 138 T CB -0.505 68.238 68.868 -0.209 0.000 0.865 138 T HN 0.508 nan 8.240 nan 0.000 0.435 139 G N 0.383 109.038 108.800 -0.242 0.000 2.402 139 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 139 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 139 G C 1.192 175.979 174.900 -0.187 0.000 1.162 139 G CA 0.263 45.202 45.100 -0.269 0.000 0.777 139 G HN 0.394 nan 8.290 nan 0.000 0.539 140 F N 1.559 121.348 119.950 -0.269 0.000 2.293 140 F HA 0.112 4.639 4.527 -0.000 0.000 0.297 140 F C 2.290 177.956 175.800 -0.224 0.000 1.089 140 F CA 0.247 57.949 58.000 -0.498 0.000 1.377 140 F CB -0.489 37.768 39.000 -1.238 0.000 1.051 140 F HN 0.055 nan 8.300 nan 0.000 0.511 141 D N 0.363 120.896 120.400 0.222 0.000 2.106 141 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 141 D C 2.400 178.829 176.300 0.215 0.000 0.997 141 D CA 1.786 55.985 54.000 0.331 0.000 0.834 141 D CB -0.688 40.256 40.800 0.239 0.000 0.956 141 D HN 0.188 nan 8.370 nan 0.000 0.448 142 A N -0.072 122.833 122.820 0.141 0.000 1.902 142 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 142 A C 2.173 179.832 177.584 0.126 0.000 1.181 142 A CA 1.034 53.132 52.037 0.101 0.000 0.623 142 A CB -1.000 18.033 19.000 0.054 0.000 0.818 142 A HN 0.238 nan 8.150 nan 0.000 0.443 143 F N 0.470 120.442 119.950 0.038 0.000 2.134 143 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 143 F C 2.258 178.098 175.800 0.067 0.000 1.097 143 F CA 2.097 60.127 58.000 0.049 0.000 1.264 143 F CB -0.101 38.949 39.000 0.083 0.000 1.001 143 F HN 0.367 nan 8.300 nan 0.000 0.479 144 E N 0.069 120.478 120.200 0.348 0.000 2.152 144 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 144 E C 2.139 178.836 176.600 0.162 0.000 0.983 144 E CA 0.988 57.559 56.400 0.285 0.000 0.818 144 E CB -0.246 29.677 29.700 0.371 0.000 0.758 144 E HN 0.285 nan 8.360 nan 0.000 0.467 145 E N 0.927 121.210 120.200 0.137 0.000 2.026 145 E HA -0.251 4.099 4.350 -0.000 0.000 0.206 145 E C 1.913 178.527 176.600 0.022 0.000 1.028 145 E CA 1.709 58.154 56.400 0.076 0.000 0.845 145 E CB -0.130 29.610 29.700 0.065 0.000 0.772 145 E HN 0.280 nan 8.360 nan 0.000 0.462 146 K N 0.221 120.599 120.400 -0.037 0.000 2.211 146 K HA -0.124 4.195 4.320 -0.000 0.000 0.203 146 K C 2.152 178.702 176.600 -0.082 0.000 1.050 146 K CA 0.359 56.596 56.287 -0.084 0.000 0.945 146 K CB -0.130 32.269 32.500 -0.168 0.000 0.732 146 K HN 0.001 nan 8.250 nan 0.000 0.451 147 L N 0.854 122.029 121.223 -0.080 0.000 2.042 147 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 147 L C 2.175 179.064 176.870 0.033 0.000 1.076 147 L CA 1.840 56.670 54.840 -0.017 0.000 0.749 147 L CB -1.114 40.990 42.059 0.076 0.000 0.893 147 L HN 0.261 nan 8.230 nan 0.000 0.432 148 G N -2.009 106.817 108.800 0.043 0.000 2.625 148 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 148 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 148 G C 1.292 176.216 174.900 0.041 0.000 1.132 148 G CA 0.621 45.749 45.100 0.047 0.000 0.782 148 G HN 0.540 nan 8.290 nan 0.000 0.538 149 A N -0.471 122.370 122.820 0.035 0.000 2.348 149 A HA 0.623 4.942 4.320 -0.000 0.000 0.224 149 A C 0.760 178.385 177.584 0.068 0.000 1.227 149 A CA -0.191 51.872 52.037 0.043 0.000 0.885 149 A CB 0.164 19.185 19.000 0.034 0.000 0.933 149 A HN 0.270 nan 8.150 nan 0.000 0.506 150 L N -0.029 121.244 121.223 0.083 0.000 2.334 150 L HA 0.510 4.849 4.340 -0.000 0.000 0.270 150 L C -0.225 176.720 176.870 0.125 0.000 1.018 150 L CA -0.903 54.032 54.840 0.158 0.000 0.811 150 L CB 1.143 43.339 42.059 0.229 0.000 1.271 150 L HN 0.090 nan 8.230 nan 0.000 0.443 151 E N 1.705 121.986 120.200 0.136 0.000 2.221 151 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 151 E C -1.103 175.441 176.600 -0.092 0.000 0.933 151 E CA -0.665 55.747 56.400 0.019 0.000 0.809 151 E CB 2.823 32.528 29.700 0.009 0.000 1.190 151 E HN 0.530 nan 8.360 nan 0.000 0.406 152 R N 0.037 120.469 120.500 -0.112 0.000 2.710 152 R HA 0.441 4.781 4.340 -0.000 0.000 0.270 152 R C -0.741 175.470 176.300 -0.148 0.000 1.021 152 R CA -0.668 55.328 56.100 -0.173 0.000 0.889 152 R CB 0.696 30.923 30.300 -0.121 0.000 1.243 152 R HN 0.149 nan 8.270 nan 0.000 0.464 153 D N -0.068 120.230 120.400 -0.170 0.000 2.366 153 D HA 0.128 4.768 4.640 -0.000 0.000 0.205 153 D C -0.479 175.726 176.300 -0.158 0.000 1.022 153 D CA 0.862 54.779 54.000 -0.139 0.000 0.868 153 D CB 0.551 41.275 40.800 -0.127 0.000 0.953 153 D HN 0.448 nan 8.370 nan 0.000 0.514 154 K N -1.110 119.161 120.400 -0.216 0.000 2.318 154 K HA 0.520 4.840 4.320 -0.000 0.000 0.265 154 K C -2.828 173.569 176.600 -0.338 0.000 1.055 154 K CA -1.779 54.310 56.287 -0.330 0.000 0.896 154 K CB 0.638 32.830 32.500 -0.513 0.000 1.479 154 K HN -0.395 nan 8.250 nan 0.000 0.449 155 P HA 0.064 nan 4.420 nan 0.000 0.225 155 P C -0.775 176.391 177.300 -0.223 0.000 1.813 155 P CA -0.265 62.676 63.100 -0.266 0.000 1.013 155 P CB 0.006 31.620 31.700 -0.143 0.000 1.961 156 V N -2.055 117.765 119.914 -0.157 0.000 3.158 156 V HA 0.375 4.495 4.120 -0.000 0.000 0.315 156 V C 1.261 177.382 176.094 0.045 0.000 1.148 156 V CA -0.557 61.734 62.300 -0.015 0.000 1.042 156 V CB 1.103 32.922 31.823 -0.007 0.000 1.101 156 V HN 0.076 nan 8.190 nan 0.000 0.448 157 C N 0.288 119.664 119.300 0.125 0.000 2.429 157 C HA 0.217 4.677 4.460 -0.000 0.000 0.277 157 C C 0.583 175.690 174.990 0.195 0.000 1.262 157 C CA 1.222 60.340 59.018 0.168 0.000 1.733 157 C CB -1.140 26.721 27.740 0.202 0.000 2.010 157 C HN 0.828 nan 8.230 nan 0.000 0.483 158 F N -1.156 118.800 119.950 0.009 0.000 2.622 158 F HA 0.569 5.096 4.527 -0.000 0.000 0.318 158 F C 0.237 176.036 175.800 -0.002 0.000 1.135 158 F CA 0.440 58.438 58.000 -0.005 0.000 1.015 158 F CB 0.425 39.417 39.000 -0.012 0.000 1.275 158 F HN 0.428 nan 8.300 nan 0.000 0.457 159 G N 3.618 111.849 108.800 -0.948 0.000 2.498 159 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.251 159 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.251 159 G C 0.148 174.837 174.900 -0.351 0.000 1.170 159 G CA 0.030 44.634 45.100 -0.827 0.000 0.944 159 G HN 1.351 nan 8.290 nan 0.000 0.567 160 S N 0.625 116.191 115.700 -0.223 0.000 2.847 160 S HA 0.431 4.901 4.470 -0.000 0.000 0.254 160 S C -0.049 174.520 174.600 -0.052 0.000 1.039 160 S CA 0.120 58.242 58.200 -0.130 0.000 1.113 160 S CB 1.221 64.357 63.200 -0.106 0.000 1.092 160 S HN 0.595 nan 8.310 nan 0.000 0.620 161 E N 1.399 121.588 120.200 -0.019 0.000 2.312 161 E HA 0.460 4.809 4.350 -0.000 0.000 0.267 161 E C -0.724 175.935 176.600 0.099 0.000 0.894 161 E CA -0.594 55.839 56.400 0.056 0.000 0.773 161 E CB 2.531 32.271 29.700 0.068 0.000 1.241 161 E HN -0.054 nan 8.360 nan 0.000 0.432 162 V N 1.408 121.416 119.914 0.157 0.000 2.740 162 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 162 V C 0.856 177.061 176.094 0.185 0.000 1.054 162 V CA 0.544 62.970 62.300 0.210 0.000 1.106 162 V CB 1.101 33.117 31.823 0.323 0.000 0.957 162 V HN 0.767 nan 8.190 nan 0.000 0.486 163 G N 1.841 110.754 108.800 0.189 0.000 3.086 163 G HA2 0.474 4.433 3.960 -0.000 0.000 0.282 163 G HA3 0.474 4.433 3.960 -0.000 0.000 0.282 163 G C 0.110 175.087 174.900 0.128 0.000 1.343 163 G CA -0.496 44.690 45.100 0.144 0.000 0.895 163 G HN 0.590 nan 8.290 nan 0.000 0.557 164 L N 0.608 121.882 121.223 0.085 0.000 2.043 164 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 164 L C 2.979 179.904 176.870 0.091 0.000 1.075 164 L CA 3.265 58.140 54.840 0.060 0.000 0.752 164 L CB -0.729 41.348 42.059 0.031 0.000 0.891 164 L HN 0.629 nan 8.230 nan 0.000 0.432 165 A N -0.902 121.991 122.820 0.122 0.000 1.908 165 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 165 A C 2.013 179.746 177.584 0.249 0.000 1.181 165 A CA 1.955 54.115 52.037 0.205 0.000 0.627 165 A CB -0.810 18.309 19.000 0.199 0.000 0.818 165 A HN 0.624 nan 8.150 nan 0.000 0.445 166 D N -0.185 120.351 120.400 0.228 0.000 2.144 166 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 166 D C 2.045 178.510 176.300 0.275 0.000 0.978 166 D CA 1.442 55.591 54.000 0.247 0.000 0.833 166 D CB -0.304 40.664 40.800 0.279 0.000 0.961 166 D HN 0.252 nan 8.370 nan 0.000 0.470 167 V N 1.162 121.196 119.914 0.200 0.000 2.392 167 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 167 V C 2.602 178.679 176.094 -0.028 0.000 1.059 167 V CA 1.295 63.616 62.300 0.036 0.000 1.051 167 V CB -0.448 31.342 31.823 -0.054 0.000 0.658 167 V HN 0.307 nan 8.190 nan 0.000 0.455 168 C N -1.079 118.229 119.300 0.014 0.000 2.512 168 C HA 0.124 4.584 4.460 -0.000 0.000 0.276 168 C C 2.477 177.437 174.990 -0.050 0.000 1.368 168 C CA 0.129 59.130 59.018 -0.028 0.000 1.755 168 C CB -0.523 27.225 27.740 0.014 0.000 2.008 168 C HN 0.581 nan 8.230 nan 0.000 0.511 169 L N 1.044 122.253 121.223 -0.024 0.000 2.044 169 L HA 0.023 4.362 4.340 -0.000 0.000 0.205 169 L C 2.119 178.954 176.870 -0.058 0.000 1.075 169 L CA 1.935 56.698 54.840 -0.129 0.000 0.747 169 L CB -0.748 41.212 42.059 -0.165 0.000 0.903 169 L HN 0.129 nan 8.230 nan 0.000 0.435 170 I N 0.308 120.879 120.570 0.001 0.000 2.127 170 I HA -0.198 3.971 4.170 -0.000 0.000 0.241 170 I C -0.454 175.678 176.117 0.025 0.000 1.075 170 I CA 1.859 63.178 61.300 0.031 0.000 1.334 170 I CB -1.872 36.209 38.000 0.135 0.000 1.040 170 I HN 0.222 nan 8.210 nan 0.000 0.405 171 P HA -0.197 nan 4.420 nan 0.000 0.216 171 P C 1.704 179.102 177.300 0.163 0.000 1.150 171 P CA 1.218 64.318 63.100 0.001 0.000 0.837 171 P CB 0.011 31.609 31.700 -0.170 0.000 0.786 172 Q N -0.139 119.694 119.800 0.056 0.000 2.124 172 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 172 Q C 1.902 178.057 176.000 0.257 0.000 0.977 172 Q CA 1.601 57.460 55.803 0.093 0.000 0.850 172 Q CB -1.272 27.469 28.738 0.005 0.000 0.901 172 Q HN 0.018 nan 8.270 nan 0.000 0.429 173 V N 0.049 120.100 119.914 0.229 0.000 2.453 173 V HA -0.215 3.904 4.120 -0.000 0.000 0.247 173 V C 1.875 178.107 176.094 0.229 0.000 1.048 173 V CA 1.735 64.126 62.300 0.151 0.000 1.049 173 V CB -0.813 31.019 31.823 0.016 0.000 0.672 173 V HN 0.465 nan 8.190 nan 0.000 0.457 174 Y N 2.115 122.556 120.300 0.235 0.000 2.081 174 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 174 Y C 2.528 178.601 175.900 0.288 0.000 1.163 174 Y CA 2.302 60.584 58.100 0.304 0.000 1.135 174 Y CB -0.380 38.292 38.460 0.353 0.000 0.970 174 Y HN 0.282 nan 8.280 nan 0.000 0.498 175 N N 0.476 119.445 118.700 0.448 0.000 2.094 175 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 175 N C 1.946 177.682 175.510 0.377 0.000 1.023 175 N CA 1.571 54.874 53.050 0.422 0.000 0.857 175 N CB -0.837 37.905 38.487 0.425 0.000 1.013 175 N HN 0.581 nan 8.380 nan 0.000 0.426 176 A N 0.979 123.962 122.820 0.271 0.000 1.877 176 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 176 A C 1.896 179.587 177.584 0.177 0.000 1.186 176 A CA 1.274 53.449 52.037 0.231 0.000 0.620 176 A CB -0.721 18.424 19.000 0.241 0.000 0.822 176 A HN 0.350 nan 8.150 nan 0.000 0.443 177 H N -0.742 118.448 119.070 0.200 0.000 2.326 177 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 177 H C 2.196 177.569 175.328 0.075 0.000 1.081 177 H CA 1.675 57.797 56.048 0.124 0.000 1.334 177 H CB -0.388 29.405 29.762 0.050 0.000 1.385 177 H HN 0.574 nan 8.280 nan 0.000 0.504 178 R N 0.318 120.875 120.500 0.094 0.000 2.154 178 R HA -0.162 4.178 4.340 -0.000 0.000 0.248 178 R C 0.815 177.017 176.300 -0.163 0.000 1.155 178 R CA 1.444 57.506 56.100 -0.063 0.000 0.979 178 R CB -0.189 30.037 30.300 -0.124 0.000 0.869 178 R HN 0.121 nan 8.270 nan 0.000 0.452 179 F N 0.716 120.591 119.950 -0.124 0.000 2.639 179 F HA 0.174 4.701 4.527 -0.000 0.000 0.300 179 F C -0.243 175.278 175.800 -0.465 0.000 1.109 179 F CA -0.012 57.767 58.000 -0.369 0.000 1.335 179 F CB -0.129 38.532 39.000 -0.566 0.000 1.014 179 F HN 0.260 nan 8.300 nan 0.000 0.537 180 H N -2.706 116.533 119.070 0.281 0.000 2.557 180 H HA -0.315 4.241 4.556 -0.000 0.000 0.319 180 H C -0.189 175.308 175.328 0.281 0.000 1.102 180 H CA -0.073 56.128 56.048 0.255 0.000 1.126 180 H CB -2.786 27.078 29.762 0.169 0.000 1.498 180 H HN 0.316 nan 8.280 nan 0.000 0.411 181 F N 1.369 121.304 119.950 -0.024 0.000 2.399 181 F HA 0.376 4.903 4.527 -0.000 0.000 0.342 181 F C 0.750 176.530 175.800 -0.033 0.000 1.106 181 F CA -0.626 57.184 58.000 -0.316 0.000 1.196 181 F CB 0.828 39.597 39.000 -0.386 0.000 1.163 181 F HN 0.447 nan 8.300 nan 0.000 0.547 185 S N -0.690 114.739 115.700 -0.451 0.000 2.555 185 S HA 0.070 4.540 4.470 -0.000 0.000 0.230 185 S C -0.015 174.175 174.600 -0.682 0.000 0.978 185 S CA 0.896 58.697 58.200 -0.665 0.000 0.934 185 S CB -0.396 62.231 63.200 -0.955 0.000 0.766 185 S HN 0.493 nan 8.310 nan 0.000 0.533 186 Y N 0.571 120.870 120.300 -0.001 0.000 2.638 186 Y HA 0.429 4.978 4.550 -0.000 0.000 0.367 186 Y C -2.184 173.704 175.900 -0.020 0.000 1.001 186 Y CA -2.686 55.409 58.100 -0.008 0.000 1.133 186 Y CB 0.380 38.797 38.460 -0.072 0.000 1.199 186 Y HN 0.130 nan 8.280 nan 0.000 0.642 187 P HA -0.184 nan 4.420 nan 0.000 0.215 187 P C 1.561 178.899 177.300 0.064 0.000 1.157 187 P CA 1.722 64.853 63.100 0.051 0.000 0.868 187 P CB 0.487 32.204 31.700 0.029 0.000 0.788 188 I N -1.464 119.157 120.570 0.084 0.000 2.226 188 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 188 I C 2.396 178.562 176.117 0.081 0.000 1.100 188 I CA 1.391 62.739 61.300 0.079 0.000 1.374 188 I CB -0.607 37.452 38.000 0.097 0.000 1.057 188 I HN -0.126 nan 8.210 nan 0.000 0.413 189 I N 1.010 121.635 120.570 0.092 0.000 2.179 189 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 189 I C 2.271 178.383 176.117 -0.008 0.000 1.088 189 I CA 1.340 62.651 61.300 0.019 0.000 1.357 189 I CB -0.450 37.485 38.000 -0.108 0.000 1.051 189 I HN 0.291 nan 8.210 nan 0.000 0.409 190 N N 0.781 119.493 118.700 0.020 0.000 2.149 190 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 190 N C 1.687 177.222 175.510 0.042 0.000 1.019 190 N CA 1.403 54.475 53.050 0.037 0.000 0.857 190 N CB -0.301 38.218 38.487 0.053 0.000 0.997 190 N HN 0.481 nan 8.380 nan 0.000 0.426 191 E N 0.430 120.655 120.200 0.041 0.000 2.047 191 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 191 E C 2.079 178.714 176.600 0.058 0.000 0.987 191 E CA 0.652 57.078 56.400 0.043 0.000 0.799 191 E CB -0.085 29.632 29.700 0.029 0.000 0.752 191 E HN 0.326 nan 8.360 nan 0.000 0.449 192 I N 1.532 122.130 120.570 0.048 0.000 2.179 192 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 192 I C 2.426 178.565 176.117 0.037 0.000 1.088 192 I CA 1.134 62.468 61.300 0.057 0.000 1.357 192 I CB -0.350 37.685 38.000 0.059 0.000 1.051 192 I HN 0.119 nan 8.210 nan 0.000 0.409 193 N N 1.025 119.729 118.700 0.008 0.000 2.069 193 N HA -0.245 4.495 4.740 -0.000 0.000 0.191 193 N C 1.789 177.297 175.510 -0.005 0.000 1.031 193 N CA 1.736 54.780 53.050 -0.009 0.000 0.852 193 N CB -0.071 38.434 38.487 0.030 0.000 1.018 193 N HN 0.282 nan 8.380 nan 0.000 0.423 194 E N -1.088 119.131 120.200 0.032 0.000 2.023 194 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 194 E C 1.739 178.344 176.600 0.008 0.000 1.003 194 E CA 1.437 57.854 56.400 0.029 0.000 0.809 194 E CB -0.380 29.347 29.700 0.045 0.000 0.755 194 E HN 0.506 nan 8.360 nan 0.000 0.449 195 Y N 1.271 121.528 120.300 -0.072 0.000 2.014 195 Y HA -0.359 4.190 4.550 -0.000 0.000 0.270 195 Y C 2.543 178.346 175.900 -0.162 0.000 1.145 195 Y CA 1.855 59.900 58.100 -0.092 0.000 1.106 195 Y CB -0.859 37.551 38.460 -0.083 0.000 0.968 195 Y HN 0.101 nan 8.280 nan 0.000 0.484 196 C N 0.723 119.832 119.300 -0.320 0.000 2.396 196 C HA -0.245 4.215 4.460 -0.000 0.000 0.277 196 C C 2.791 177.417 174.990 -0.606 0.000 1.231 196 C CA 1.345 59.903 59.018 -0.766 0.000 1.775 196 C CB -1.723 25.315 27.740 -1.170 0.000 2.036 196 C HN 0.632 nan 8.230 nan 0.000 0.484 197 L N 0.932 121.981 121.223 -0.289 0.000 2.549 197 L HA -0.086 4.254 4.340 -0.000 0.000 0.229 197 L C 2.472 179.321 176.870 -0.035 0.000 1.158 197 L CA 1.656 56.464 54.840 -0.053 0.000 0.842 197 L CB -0.618 41.465 42.059 0.040 0.000 0.952 197 L HN 0.626 nan 8.230 nan 0.000 0.452 198 T N -3.491 110.951 114.554 -0.185 0.000 3.060 198 T HA 0.183 4.533 4.350 -0.000 0.000 0.249 198 T C 0.675 175.284 174.700 -0.151 0.000 1.079 198 T CA -0.256 61.737 62.100 -0.177 0.000 1.013 198 T CB -0.129 68.604 68.868 -0.226 0.000 0.975 198 T HN 0.064 nan 8.240 nan 0.000 0.518 199 L N 1.622 122.771 121.223 -0.123 0.000 2.349 199 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 199 L C -1.519 175.438 176.870 0.145 0.000 1.115 199 L CA -2.397 52.450 54.840 0.012 0.000 0.820 199 L CB 0.803 42.920 42.059 0.098 0.000 1.135 199 L HN -0.146 nan 8.230 nan 0.000 0.445 200 P HA -0.228 nan 4.420 nan 0.000 0.216 200 P C 1.428 178.830 177.300 0.171 0.000 1.153 200 P CA 1.648 64.834 63.100 0.143 0.000 0.858 200 P CB 0.215 31.966 31.700 0.085 0.000 0.789 201 A N -1.575 121.330 122.820 0.143 0.000 1.917 201 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 201 A C 2.010 179.605 177.584 0.019 0.000 1.182 201 A CA 1.712 53.786 52.037 0.062 0.000 0.633 201 A CB -1.744 17.264 19.000 0.013 0.000 0.819 201 A HN 0.095 nan 8.150 nan 0.000 0.448 202 F N -1.440 118.552 119.950 0.070 0.000 2.118 202 F HA -0.051 4.475 4.527 -0.000 0.000 0.293 202 F C 2.431 178.329 175.800 0.163 0.000 1.102 202 F CA 1.541 59.594 58.000 0.088 0.000 1.247 202 F CB -0.764 38.266 39.000 0.050 0.000 1.017 202 F HN 0.403 nan 8.300 nan 0.000 0.475 203 H N 0.470 119.694 119.070 0.256 0.000 2.319 203 H HA -0.177 4.378 4.556 -0.000 0.000 0.297 203 H C 1.176 176.578 175.328 0.123 0.000 1.097 203 H CA 2.048 58.196 56.048 0.167 0.000 1.285 203 H CB -0.180 29.643 29.762 0.102 0.000 1.368 203 H HN 0.172 nan 8.280 nan 0.000 0.495 204 D N 0.047 120.521 120.400 0.124 0.000 2.348 204 D HA -0.011 4.629 4.640 -0.000 0.000 0.216 204 D C 1.714 178.023 176.300 0.014 0.000 0.970 204 D CA 0.780 54.803 54.000 0.038 0.000 0.889 204 D CB -0.058 40.794 40.800 0.087 0.000 0.912 204 D HN 0.439 nan 8.370 nan 0.000 0.524 205 A N 0.380 123.241 122.820 0.069 0.000 2.238 205 A HA 0.445 4.765 4.320 -0.000 0.000 0.210 205 A C 1.293 178.879 177.584 0.003 0.000 1.179 205 A CA 0.141 52.239 52.037 0.102 0.000 0.827 205 A CB 0.017 19.114 19.000 0.163 0.000 0.856 205 A HN 0.156 nan 8.150 nan 0.000 0.488 206 A N 0.753 123.517 122.820 -0.094 0.000 2.520 206 A HA 0.426 4.746 4.320 -0.000 0.000 0.235 206 A C -1.031 176.275 177.584 -0.464 0.000 1.065 206 A CA -0.628 51.128 52.037 -0.468 0.000 0.764 206 A CB -0.035 18.826 19.000 -0.231 0.000 1.002 206 A HN 0.178 nan 8.150 nan 0.000 0.502 207 P HA -0.135 nan 4.420 nan 0.000 0.216 207 P C 0.836 178.107 177.300 -0.048 0.000 1.150 207 P CA 1.409 64.352 63.100 -0.262 0.000 0.837 207 P CB 0.197 31.723 31.700 -0.290 0.000 0.786 208 E N -0.317 119.844 120.200 -0.064 0.000 2.150 208 E HA -0.100 4.249 4.350 -0.000 0.000 0.193 208 E C 2.110 178.665 176.600 -0.075 0.000 0.985 208 E CA 1.334 57.722 56.400 -0.021 0.000 0.814 208 E CB -1.275 28.428 29.700 0.004 0.000 0.752 208 E HN 0.150 nan 8.360 nan 0.000 0.466 209 A N 0.381 123.125 122.820 -0.126 0.000 2.019 209 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 209 A C 1.956 179.484 177.584 -0.094 0.000 1.164 209 A CA 1.008 52.973 52.037 -0.120 0.000 0.644 209 A CB -0.422 18.488 19.000 -0.149 0.000 0.805 209 A HN 0.144 nan 8.150 nan 0.000 0.449 210 I N 0.645 121.156 120.570 -0.097 0.000 2.202 210 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 210 I C 1.775 177.794 176.117 -0.164 0.000 1.091 210 I CA 1.083 62.318 61.300 -0.108 0.000 1.368 210 I CB -0.649 37.305 38.000 -0.076 0.000 1.058 210 I HN 0.375 nan 8.210 nan 0.000 0.410 211 S N 0.000 115.579 115.700 -0.202 0.000 2.498 211 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 211 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 211 S CB 0.000 63.028 63.200 -0.287 0.000 0.593 211 S HN 0.000 nan 8.310 nan 0.000 0.517