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 1doa_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMQTIKCV VVGDGAVGKT CLLISYTTNK FPSEYVPTVF DNYAVTVMIG DATA SEQUENCE GEPYTLGLFD TAGQEDYDRL RPLSYPQTDV FLVCFSVVSP SSFENVKEKW DATA SEQUENCE VPEITHHCPK TPFLLVGTQI DLRDDPSTIE KLAKNKQKPI TPETAEKLAR DATA SEQUENCE DLKAVKYVEC SALTQKGLKN VFDEAILAAL EPPEPKKSRR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -2 G C 0.000 174.866 174.900 -0.056 0.000 0.946 -2 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 -1 S N -0.774 114.880 115.700 -0.076 0.000 2.603 -1 S HA 0.473 4.942 4.470 -0.001 0.000 0.268 -1 S C 0.114 174.694 174.600 -0.033 0.000 1.317 -1 S CA -0.364 57.760 58.200 -0.127 0.000 1.012 -1 S CB 0.444 63.578 63.200 -0.110 0.000 0.926 -1 S HN 0.647 nan 8.310 nan 0.000 0.539 0 H N 0.553 119.602 119.070 -0.034 0.000 2.771 0 H HA 0.152 4.708 4.556 -0.001 0.000 0.364 0 H C 0.272 175.566 175.328 -0.055 0.000 1.133 0 H CA -0.390 55.636 56.048 -0.035 0.000 1.423 0 H CB 0.375 30.125 29.762 -0.019 0.000 1.425 0 H HN 0.611 nan 8.280 nan 0.000 0.606 1 M N 2.712 122.357 119.600 0.074 0.000 2.188 1 M HA 0.035 4.515 4.480 -0.001 0.000 0.354 1 M C -0.234 176.079 176.300 0.022 0.000 1.342 1 M CA -0.083 55.209 55.300 -0.014 0.000 1.117 1 M CB 0.476 33.056 32.600 -0.033 0.000 1.670 1 M HN 0.612 nan 8.290 nan 0.000 0.466 2 Q N 3.085 122.895 119.800 0.017 0.000 2.259 2 Q HA 0.393 4.733 4.340 -0.001 0.000 0.246 2 Q C -0.875 175.213 176.000 0.147 0.000 0.920 2 Q CA -0.559 55.307 55.803 0.105 0.000 0.895 2 Q CB 1.180 30.026 28.738 0.179 0.000 1.220 2 Q HN 0.752 nan 8.270 nan 0.000 0.439 3 T N 1.132 115.760 114.554 0.123 0.000 2.859 3 T HA 0.607 4.957 4.350 -0.001 0.000 0.281 3 T C -0.292 174.475 174.700 0.112 0.000 1.005 3 T CA -0.862 61.307 62.100 0.115 0.000 1.025 3 T CB 0.808 69.722 68.868 0.076 0.000 0.977 3 T HN 0.415 nan 8.240 nan 0.000 0.458 4 I N 2.566 123.202 120.570 0.110 0.000 2.382 4 I HA 0.410 4.579 4.170 -0.001 0.000 0.286 4 I C 0.126 176.288 176.117 0.075 0.000 1.002 4 I CA -1.017 60.323 61.300 0.066 0.000 1.135 4 I CB 1.465 39.488 38.000 0.038 0.000 1.288 4 I HN 0.842 nan 8.210 nan 0.000 0.448 5 K N 5.717 126.133 120.400 0.027 0.000 2.263 5 K HA 0.314 4.634 4.320 -0.001 0.000 0.282 5 K C -0.851 175.713 176.600 -0.060 0.000 1.089 5 K CA -0.210 56.084 56.287 0.012 0.000 0.907 5 K CB 0.754 33.175 32.500 -0.131 0.000 1.148 5 K HN 0.717 nan 8.250 nan 0.000 0.470 6 C N 5.591 124.941 119.300 0.084 0.000 2.255 6 C HA 0.519 4.979 4.460 -0.001 0.000 0.326 6 C C -0.555 174.488 174.990 0.089 0.000 1.258 6 C CA -0.497 58.549 59.018 0.046 0.000 1.676 6 C CB -0.091 27.737 27.740 0.146 0.000 2.314 6 C HN 0.619 nan 8.230 nan 0.000 0.509 7 V N 7.461 127.285 119.914 -0.150 0.000 2.417 7 V HA 0.406 4.526 4.120 -0.001 0.000 0.291 7 V C -0.088 176.033 176.094 0.045 0.000 1.024 7 V CA -0.394 61.857 62.300 -0.081 0.000 0.861 7 V CB 1.671 33.256 31.823 -0.397 0.000 0.985 7 V HN 0.708 nan 8.190 nan 0.000 0.436 8 V N 6.406 126.395 119.914 0.125 0.000 2.383 8 V HA 0.530 4.650 4.120 -0.001 0.000 0.275 8 V C 0.099 176.205 176.094 0.020 0.000 1.036 8 V CA -0.360 61.983 62.300 0.073 0.000 0.889 8 V CB 1.481 33.347 31.823 0.071 0.000 0.985 8 V HN 0.741 nan 8.190 nan 0.000 0.459 9 V N 2.096 121.963 119.914 -0.079 0.000 3.103 9 V HA 1.162 5.282 4.120 -0.001 0.000 0.318 9 V C 0.156 175.876 176.094 -0.622 0.000 1.114 9 V CA -0.178 61.905 62.300 -0.362 0.000 1.020 9 V CB 1.571 33.161 31.823 -0.389 0.000 1.085 9 V HN 1.370 nan 8.190 nan 0.000 0.446 10 G N 0.415 108.471 108.800 -1.241 0.000 2.350 10 G HA2 0.245 4.204 3.960 -0.001 0.000 0.305 10 G HA3 0.245 4.204 3.960 -0.001 0.000 0.305 10 G C -1.524 173.123 174.900 -0.422 0.000 1.479 10 G CA -0.549 43.965 45.100 -0.975 0.000 0.949 10 G HN 0.893 nan 8.290 nan 0.000 0.651 11 D N -0.253 120.280 120.400 0.222 0.000 2.369 11 D HA 0.428 5.067 4.640 -0.001 0.000 0.241 11 D C 1.331 177.756 176.300 0.210 0.000 1.271 11 D CA 0.819 55.072 54.000 0.423 0.000 0.942 11 D CB 0.500 41.557 40.800 0.427 0.000 1.129 11 D HN 0.725 nan 8.370 nan 0.000 0.476 12 G N -1.456 107.469 108.800 0.207 0.000 2.554 12 G HA2 0.296 4.256 3.960 -0.001 0.000 0.238 12 G HA3 0.296 4.256 3.960 -0.001 0.000 0.238 12 G C 0.857 175.823 174.900 0.111 0.000 1.259 12 G CA 0.313 45.497 45.100 0.141 0.000 0.843 12 G HN 0.749 nan 8.290 nan 0.000 0.582 13 A N -0.283 122.585 122.820 0.081 0.000 3.100 13 A HA -0.244 4.075 4.320 -0.001 0.000 0.268 13 A C 2.004 179.629 177.584 0.069 0.000 1.227 13 A CA 2.527 54.604 52.037 0.067 0.000 0.967 13 A CB -2.205 16.837 19.000 0.070 0.000 1.066 13 A HN 2.215 nan 8.150 nan 0.000 0.787 14 V N -3.531 116.428 119.914 0.075 0.000 3.141 14 V HA 0.437 4.557 4.120 -0.001 0.000 0.265 14 V C 1.901 178.019 176.094 0.040 0.000 1.126 14 V CA 1.576 63.921 62.300 0.075 0.000 1.141 14 V CB -0.590 31.289 31.823 0.094 0.000 0.743 14 V HN 2.508 nan 8.190 nan 0.000 0.492 15 G N 0.040 108.855 108.800 0.025 0.000 2.138 15 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.193 15 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.193 15 G C 0.582 175.471 174.900 -0.018 0.000 0.998 15 G CA 0.321 45.428 45.100 0.010 0.000 0.668 15 G HN 0.494 nan 8.290 nan 0.000 0.516 16 K N -0.196 120.190 120.400 -0.023 0.000 2.026 16 K HA -0.064 4.255 4.320 -0.001 0.000 0.208 16 K C 2.590 179.167 176.600 -0.038 0.000 1.048 16 K CA 1.904 58.174 56.287 -0.027 0.000 0.929 16 K CB -0.304 32.181 32.500 -0.025 0.000 0.713 16 K HN 0.359 nan 8.250 nan 0.000 0.439 17 T N 0.991 115.516 114.554 -0.048 0.000 2.674 17 T HA -0.167 4.183 4.350 -0.001 0.000 0.265 17 T C 2.203 176.784 174.700 -0.199 0.000 1.039 17 T CA 1.237 63.283 62.100 -0.090 0.000 1.150 17 T CB -0.529 68.299 68.868 -0.066 0.000 0.864 17 T HN 0.286 nan 8.240 nan 0.000 0.427 18 C N 1.106 120.290 119.300 -0.193 0.000 2.413 18 C HA 0.027 4.486 4.460 -0.001 0.000 0.277 18 C C 2.710 177.576 174.990 -0.207 0.000 1.265 18 C CA 0.403 59.244 59.018 -0.294 0.000 1.752 18 C CB -1.434 26.123 27.740 -0.304 0.000 1.998 18 C HN 0.580 nan 8.230 nan 0.000 0.489 19 L N 0.022 121.189 121.223 -0.093 0.000 2.131 19 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 19 L C 2.221 179.072 176.870 -0.032 0.000 1.092 19 L CA 1.759 56.596 54.840 -0.005 0.000 0.759 19 L CB -0.277 41.800 42.059 0.029 0.000 0.903 19 L HN 0.319 nan 8.230 nan 0.000 0.435 20 L N -0.642 120.461 121.223 -0.200 0.000 2.131 20 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 20 L C 2.423 178.869 176.870 -0.705 0.000 1.087 20 L CA 0.977 55.557 54.840 -0.434 0.000 0.767 20 L CB -0.340 41.356 42.059 -0.605 0.000 0.917 20 L HN 0.246 nan 8.230 nan 0.000 0.441 21 I N -1.105 119.032 120.570 -0.721 0.000 2.353 21 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 21 I C 2.797 178.732 176.117 -0.304 0.000 1.119 21 I CA 0.999 61.958 61.300 -0.568 0.000 1.417 21 I CB -0.269 37.491 38.000 -0.400 0.000 1.078 21 I HN 0.215 nan 8.210 nan 0.000 0.421 22 S N 0.610 116.178 115.700 -0.221 0.000 2.359 22 S HA -0.276 4.194 4.470 -0.001 0.000 0.224 22 S C 2.205 176.785 174.600 -0.034 0.000 1.035 22 S CA 1.519 59.675 58.200 -0.073 0.000 1.018 22 S CB -0.424 62.795 63.200 0.032 0.000 0.876 22 S HN 0.509 nan 8.310 nan 0.000 0.448 23 Y N 2.208 122.395 120.300 -0.189 0.000 2.314 23 Y HA -0.028 4.521 4.550 -0.001 0.000 0.293 23 Y C 2.607 178.379 175.900 -0.214 0.000 1.129 23 Y CA 2.009 59.978 58.100 -0.217 0.000 1.201 23 Y CB -0.641 37.561 38.460 -0.431 0.000 0.999 23 Y HN 0.503 nan 8.280 nan 0.000 0.541 24 T N -4.426 109.962 114.554 -0.275 0.000 3.065 24 T HA 0.031 4.381 4.350 -0.001 0.000 0.252 24 T C 1.340 175.927 174.700 -0.188 0.000 1.099 24 T CA 0.924 62.878 62.100 -0.244 0.000 1.063 24 T CB -0.455 68.349 68.868 -0.106 0.000 0.948 24 T HN 0.427 nan 8.240 nan 0.000 0.506 25 T N -2.063 112.387 114.554 -0.174 0.000 2.958 25 T HA 0.291 4.640 4.350 -0.001 0.000 0.256 25 T C 0.976 175.621 174.700 -0.092 0.000 0.983 25 T CA 0.426 62.456 62.100 -0.117 0.000 0.924 25 T CB -0.376 68.431 68.868 -0.101 0.000 1.136 25 T HN 0.446 nan 8.240 nan 0.000 0.506 26 N N -0.078 118.564 118.700 -0.098 0.000 2.951 26 N HA -0.159 4.581 4.740 -0.001 0.000 0.213 26 N C -0.113 175.394 175.510 -0.005 0.000 0.877 26 N CA 1.235 54.254 53.050 -0.052 0.000 1.042 26 N CB -0.855 37.601 38.487 -0.051 0.000 1.005 26 N HN 0.439 nan 8.380 nan 0.000 0.604 27 K N 1.063 121.456 120.400 -0.012 0.000 2.263 27 K HA 0.253 4.572 4.320 -0.001 0.000 0.272 27 K C -0.667 175.959 176.600 0.043 0.000 1.033 27 K CA -0.562 55.743 56.287 0.030 0.000 0.884 27 K CB 0.474 32.983 32.500 0.015 0.000 1.107 27 K HN 0.051 nan 8.250 nan 0.000 0.460 28 F N 5.977 125.908 119.950 -0.031 0.000 2.602 28 F HA 0.116 4.643 4.527 -0.001 0.000 0.367 28 F C -1.849 173.935 175.800 -0.027 0.000 1.126 28 F CA -1.251 56.730 58.000 -0.032 0.000 1.321 28 F CB 0.580 39.566 39.000 -0.022 0.000 1.094 28 F HN 0.470 nan 8.300 nan 0.000 0.594 29 P HA 0.073 nan 4.420 nan 0.000 0.273 29 P C -0.028 177.224 177.300 -0.080 0.000 1.319 29 P CA 0.100 62.972 63.100 -0.381 0.000 0.885 29 P CB 0.767 32.157 31.700 -0.517 0.000 1.015 30 S N 2.639 118.411 115.700 0.120 0.000 2.343 30 S HA -0.154 4.316 4.470 -0.001 0.000 0.212 30 S C 1.594 176.273 174.600 0.130 0.000 1.033 30 S CA 0.849 59.161 58.200 0.188 0.000 1.004 30 S CB -0.668 62.613 63.200 0.134 0.000 0.977 30 S HN 0.337 nan 8.310 nan 0.000 0.427 31 E N 0.248 120.509 120.200 0.101 0.000 2.022 31 E HA 0.064 4.414 4.350 -0.001 0.000 0.193 31 E C 0.065 176.748 176.600 0.138 0.000 0.969 31 E CA 0.214 56.679 56.400 0.110 0.000 0.834 31 E CB -0.376 29.384 29.700 0.101 0.000 0.798 31 E HN 0.552 nan 8.360 nan 0.000 0.467 32 Y N 0.860 121.156 120.300 -0.006 0.000 2.359 32 Y HA 0.264 4.813 4.550 -0.001 0.000 0.330 32 Y C -0.753 175.122 175.900 -0.043 0.000 1.143 32 Y CA -0.390 57.700 58.100 -0.016 0.000 1.318 32 Y CB 0.820 39.271 38.460 -0.015 0.000 1.234 32 Y HN -0.200 nan 8.280 nan 0.000 0.522 33 V N 8.400 127.890 119.914 -0.707 0.000 2.559 33 V HA 0.283 4.402 4.120 -0.001 0.000 0.289 33 V C -2.250 173.379 176.094 -0.776 0.000 1.036 33 V CA -1.594 60.339 62.300 -0.610 0.000 0.887 33 V CB 1.461 33.099 31.823 -0.309 0.000 1.022 33 V HN 0.730 nan 8.190 nan 0.000 0.442 34 P HA 0.301 nan 4.420 nan 0.000 0.272 34 P C 1.103 178.300 177.300 -0.172 0.000 1.240 34 P CA -0.140 62.716 63.100 -0.406 0.000 0.791 34 P CB 0.692 32.286 31.700 -0.176 0.000 0.978 35 T N -0.827 113.685 114.554 -0.070 0.000 2.737 35 T HA 0.004 4.354 4.350 -0.001 0.000 0.265 35 T C 0.747 175.442 174.700 -0.007 0.000 1.038 35 T CA 1.001 63.090 62.100 -0.019 0.000 1.144 35 T CB -0.072 68.805 68.868 0.015 0.000 0.866 35 T HN 0.145 nan 8.240 nan 0.000 0.434 36 V N 1.416 121.329 119.914 -0.003 0.000 2.638 36 V HA 0.463 4.582 4.120 -0.001 0.000 0.306 36 V C -1.040 175.086 176.094 0.052 0.000 1.052 36 V CA -1.341 60.973 62.300 0.024 0.000 0.885 36 V CB 1.880 33.699 31.823 -0.008 0.000 0.999 36 V HN 0.366 nan 8.190 nan 0.000 0.424 37 F N 4.426 124.333 119.950 -0.071 0.000 2.456 37 F HA 0.338 4.865 4.527 -0.001 0.000 0.358 37 F C 0.826 176.579 175.800 -0.078 0.000 1.095 37 F CA -0.323 57.626 58.000 -0.086 0.000 1.216 37 F CB 0.462 39.409 39.000 -0.089 0.000 1.125 37 F HN 0.549 nan 8.300 nan 0.000 0.549 38 D N 4.444 124.395 120.400 -0.748 0.000 2.378 38 D HA -0.070 4.569 4.640 -0.001 0.000 0.238 38 D C -0.258 175.675 176.300 -0.611 0.000 1.180 38 D CA 0.286 53.945 54.000 -0.568 0.000 0.895 38 D CB 0.356 40.852 40.800 -0.507 0.000 1.192 38 D HN 0.618 nan 8.370 nan 0.000 0.438 39 N N 0.815 119.282 118.700 -0.388 0.000 2.447 39 N HA 0.060 4.800 4.740 -0.001 0.000 0.263 39 N C -0.834 174.502 175.510 -0.291 0.000 1.226 39 N CA 0.420 53.189 53.050 -0.468 0.000 0.906 39 N CB 0.525 38.754 38.487 -0.431 0.000 1.060 39 N HN 0.383 nan 8.380 nan 0.000 0.468 40 Y N 0.968 121.027 120.300 -0.401 0.000 2.534 40 Y HA 0.548 5.097 4.550 -0.001 0.000 0.345 40 Y C -1.411 174.422 175.900 -0.112 0.000 1.031 40 Y CA -0.927 57.048 58.100 -0.209 0.000 1.022 40 Y CB 1.437 39.845 38.460 -0.086 0.000 1.292 40 Y HN 0.496 nan 8.280 nan 0.000 0.459 41 A N 3.897 126.248 122.820 -0.781 0.000 2.365 41 A HA 0.851 5.171 4.320 -0.001 0.000 0.318 41 A C -1.940 175.217 177.584 -0.712 0.000 1.091 41 A CA -0.617 51.099 52.037 -0.535 0.000 0.763 41 A CB 1.391 20.221 19.000 -0.282 0.000 1.248 41 A HN 0.584 nan 8.150 nan 0.000 0.442 42 V N 0.966 120.686 119.914 -0.324 0.000 2.733 42 V HA 0.426 4.545 4.120 -0.001 0.000 0.306 42 V C 0.076 176.137 176.094 -0.055 0.000 1.084 42 V CA -0.661 61.523 62.300 -0.194 0.000 0.905 42 V CB 1.825 33.607 31.823 -0.069 0.000 1.010 42 V HN 0.892 nan 8.190 nan 0.000 0.424 43 T N 3.878 118.407 114.554 -0.041 0.000 2.870 43 T HA 0.475 4.825 4.350 -0.001 0.000 0.300 43 T C -0.183 174.544 174.700 0.046 0.000 0.989 43 T CA 0.058 62.164 62.100 0.009 0.000 1.139 43 T CB 0.840 69.703 68.868 -0.009 0.000 0.920 43 T HN 0.475 nan 8.240 nan 0.000 0.537 44 V N 4.730 124.710 119.914 0.110 0.000 2.588 44 V HA 0.413 4.532 4.120 -0.001 0.000 0.304 44 V C -0.174 176.033 176.094 0.187 0.000 1.042 44 V CA -0.974 61.411 62.300 0.143 0.000 0.877 44 V CB 1.871 33.805 31.823 0.184 0.000 0.996 44 V HN 0.794 nan 8.190 nan 0.000 0.425 45 M N 6.129 125.811 119.600 0.136 0.000 2.120 45 M HA 0.549 5.028 4.480 -0.001 0.000 0.354 45 M C -1.000 175.400 176.300 0.167 0.000 1.287 45 M CA 0.304 55.684 55.300 0.134 0.000 1.103 45 M CB 0.365 33.009 32.600 0.074 0.000 1.623 45 M HN 0.393 nan 8.290 nan 0.000 0.471 46 I N 3.581 124.295 120.570 0.239 0.000 2.607 46 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 46 I C 0.787 177.023 176.117 0.198 0.000 1.129 46 I CA -0.529 60.887 61.300 0.193 0.000 1.042 46 I CB 1.506 39.591 38.000 0.141 0.000 1.242 46 I HN 0.820 nan 8.210 nan 0.000 0.421 47 G N 4.450 113.318 108.800 0.114 0.000 2.361 47 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.294 47 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.294 47 G C 1.039 175.989 174.900 0.084 0.000 1.004 47 G CA 1.024 46.179 45.100 0.092 0.000 0.870 47 G HN 1.818 nan 8.290 nan 0.000 0.510 48 G N -2.021 106.822 108.800 0.072 0.000 2.143 48 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.249 48 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.249 48 G C -0.087 174.823 174.900 0.015 0.000 0.981 48 G CA 0.815 45.938 45.100 0.039 0.000 0.665 48 G HN 0.964 nan 8.290 nan 0.000 0.528 49 E N 0.077 120.293 120.200 0.026 0.000 2.272 49 E HA 0.420 4.770 4.350 -0.001 0.000 0.269 49 E C -2.806 173.648 176.600 -0.243 0.000 0.877 49 E CA -1.865 54.459 56.400 -0.127 0.000 0.755 49 E CB 2.673 32.250 29.700 -0.205 0.000 1.192 49 E HN 0.036 nan 8.360 nan 0.000 0.422 50 P HA 0.188 nan 4.420 nan 0.000 0.276 50 P C -1.211 175.807 177.300 -0.470 0.000 1.230 50 P CA 0.272 63.236 63.100 -0.227 0.000 0.776 50 P CB 0.220 31.829 31.700 -0.152 0.000 0.888 51 Y N -0.350 119.963 120.300 0.021 0.000 2.470 51 Y HA 0.286 4.836 4.550 -0.001 0.000 0.341 51 Y C 0.300 176.211 175.900 0.019 0.000 1.021 51 Y CA -0.627 57.488 58.100 0.025 0.000 1.025 51 Y CB 1.660 40.142 38.460 0.036 0.000 1.266 51 Y HN 0.082 nan 8.280 nan 0.000 0.448 52 T N 4.804 119.454 114.554 0.159 0.000 2.747 52 T HA 0.243 4.593 4.350 -0.001 0.000 0.301 52 T C -0.723 174.040 174.700 0.104 0.000 0.952 52 T CA -0.291 61.858 62.100 0.081 0.000 0.983 52 T CB -0.130 68.760 68.868 0.037 0.000 0.930 52 T HN 0.316 nan 8.240 nan 0.000 0.494 53 L N 4.893 126.171 121.223 0.092 0.000 2.261 53 L HA 0.614 4.953 4.340 -0.001 0.000 0.289 53 L C 0.531 177.447 176.870 0.078 0.000 1.059 53 L CA -0.131 54.773 54.840 0.107 0.000 0.816 53 L CB 0.216 42.356 42.059 0.136 0.000 1.191 53 L HN 0.598 nan 8.230 nan 0.000 0.431 54 G N 6.480 115.360 108.800 0.133 0.000 2.325 54 G HA2 0.517 4.476 3.960 -0.001 0.000 0.298 54 G HA3 0.517 4.476 3.960 -0.001 0.000 0.298 54 G C -0.843 174.197 174.900 0.235 0.000 1.134 54 G CA -0.584 44.607 45.100 0.151 0.000 0.876 54 G HN 0.597 nan 8.290 nan 0.000 0.452 55 L N 1.925 123.174 121.223 0.044 0.000 2.295 55 L HA 0.517 4.857 4.340 -0.001 0.000 0.285 55 L C -0.941 175.854 176.870 -0.124 0.000 1.035 55 L CA -0.668 54.255 54.840 0.139 0.000 0.806 55 L CB 1.531 43.726 42.059 0.227 0.000 1.214 55 L HN 0.374 nan 8.230 nan 0.000 0.426 56 F N 1.117 121.153 119.950 0.143 0.000 2.513 56 F HA 0.270 4.797 4.527 -0.001 0.000 0.358 56 F C 0.188 176.062 175.800 0.124 0.000 1.118 56 F CA -0.992 57.079 58.000 0.117 0.000 1.037 56 F CB 1.129 40.168 39.000 0.066 0.000 1.276 56 F HN 0.359 nan 8.300 nan 0.000 0.446 57 D N 1.885 122.433 120.400 0.247 0.000 2.339 57 D HA 0.425 5.065 4.640 -0.001 0.000 0.245 57 D C -0.096 176.298 176.300 0.156 0.000 1.115 57 D CA 0.241 54.353 54.000 0.187 0.000 0.917 57 D CB 1.312 42.230 40.800 0.197 0.000 1.192 57 D HN 0.539 nan 8.370 nan 0.000 0.428 58 T N -1.088 113.531 114.554 0.108 0.000 2.916 58 T HA 0.732 5.081 4.350 -0.001 0.000 0.292 58 T C -0.533 174.205 174.700 0.063 0.000 1.055 58 T CA -1.093 61.064 62.100 0.095 0.000 1.009 58 T CB 1.574 70.517 68.868 0.125 0.000 1.118 58 T HN 0.328 nan 8.240 nan 0.000 0.497 59 A N 0.859 123.716 122.820 0.061 0.000 2.736 59 A HA 0.638 4.958 4.320 -0.001 0.000 0.335 59 A C 1.410 179.135 177.584 0.235 0.000 1.446 59 A CA -0.391 51.702 52.037 0.092 0.000 1.028 59 A CB -0.745 18.198 19.000 -0.094 0.000 1.154 59 A HN 1.210 nan 8.150 nan 0.000 0.507 60 G N 1.307 110.246 108.800 0.232 0.000 2.708 60 G HA2 0.099 4.058 3.960 -0.001 0.000 0.210 60 G HA3 0.099 4.058 3.960 -0.001 0.000 0.210 60 G C 0.580 175.732 174.900 0.420 0.000 1.141 60 G CA 0.129 45.459 45.100 0.384 0.000 0.788 60 G HN 0.741 nan 8.290 nan 0.000 0.531 61 Q N -0.441 119.558 119.800 0.331 0.000 2.454 61 Q HA 0.251 4.591 4.340 -0.001 0.000 0.247 61 Q C 1.223 177.307 176.000 0.141 0.000 1.028 61 Q CA -0.081 55.850 55.803 0.215 0.000 0.910 61 Q CB 1.109 29.941 28.738 0.156 0.000 1.276 61 Q HN 0.374 nan 8.270 nan 0.000 0.489 62 E N 0.976 121.202 120.200 0.044 0.000 2.265 62 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 62 E C 0.318 176.876 176.600 -0.070 0.000 0.996 62 E CA 0.931 57.325 56.400 -0.011 0.000 0.832 62 E CB 0.247 29.925 29.700 -0.036 0.000 0.756 62 E HN 0.594 nan 8.360 nan 0.000 0.491 63 D N -0.443 119.849 120.400 -0.180 0.000 2.263 63 D HA -0.155 4.485 4.640 -0.001 0.000 0.208 63 D C 0.249 176.271 176.300 -0.463 0.000 0.971 63 D CA 1.052 54.816 54.000 -0.394 0.000 0.867 63 D CB -0.013 40.388 40.800 -0.665 0.000 0.929 63 D HN 0.428 nan 8.370 nan 0.000 0.492 64 Y N 0.204 120.532 120.300 0.047 0.000 2.734 64 Y HA 0.162 4.712 4.550 -0.000 0.000 0.278 64 Y C 0.814 176.739 175.900 0.042 0.000 1.108 64 Y CA -0.660 57.466 58.100 0.044 0.000 1.211 64 Y CB 0.625 39.118 38.460 0.055 0.000 1.182 64 Y HN -0.251 nan 8.280 nan 0.000 0.547 65 D N 0.224 120.698 120.400 0.123 0.000 2.348 65 D HA -0.069 4.570 4.640 -0.001 0.000 0.216 65 D C 2.035 178.371 176.300 0.060 0.000 0.970 65 D CA 0.868 54.920 54.000 0.086 0.000 0.889 65 D CB 0.197 41.015 40.800 0.031 0.000 0.912 65 D HN 0.342 nan 8.370 nan 0.000 0.524 66 R N -0.379 120.161 120.500 0.068 0.000 2.175 66 R HA 0.102 4.441 4.340 -0.001 0.000 0.202 66 R C 1.781 178.102 176.300 0.036 0.000 1.018 66 R CA 0.056 56.187 56.100 0.051 0.000 1.029 66 R CB 0.104 30.435 30.300 0.052 0.000 0.959 66 R HN 0.040 nan 8.270 nan 0.000 0.480 67 L N 0.980 122.249 121.223 0.077 0.000 2.102 67 L HA 0.092 4.432 4.340 -0.001 0.000 0.202 67 L C 2.342 179.182 176.870 -0.051 0.000 1.076 67 L CA 1.502 56.367 54.840 0.042 0.000 0.761 67 L CB -0.518 41.605 42.059 0.106 0.000 0.921 67 L HN 0.018 nan 8.230 nan 0.000 0.444 68 R N -0.016 120.458 120.500 -0.042 0.000 2.134 68 R HA -0.191 4.148 4.340 -0.001 0.000 0.248 68 R C -0.692 175.301 176.300 -0.511 0.000 1.143 68 R CA 2.411 58.424 56.100 -0.145 0.000 0.957 68 R CB -1.477 28.825 30.300 0.003 0.000 0.867 68 R HN 0.308 nan 8.270 nan 0.000 0.441 69 P HA -0.087 nan 4.420 nan 0.000 0.231 69 P C 0.571 177.534 177.300 -0.561 0.000 1.158 69 P CA 0.723 63.117 63.100 -1.176 0.000 0.763 69 P CB 0.044 31.187 31.700 -0.928 0.000 0.805 70 L N -0.556 120.495 121.223 -0.287 0.000 2.456 70 L HA -0.106 4.234 4.340 -0.001 0.000 0.224 70 L C 2.025 178.854 176.870 -0.068 0.000 1.148 70 L CA 1.756 56.528 54.840 -0.115 0.000 0.825 70 L CB -1.269 40.756 42.059 -0.056 0.000 0.937 70 L HN 0.084 nan 8.230 nan 0.000 0.450 71 S N -3.342 112.304 115.700 -0.089 0.000 2.503 71 S HA -0.008 4.461 4.470 -0.001 0.000 0.215 71 S C 1.864 176.507 174.600 0.071 0.000 1.003 71 S CA -0.179 58.019 58.200 -0.003 0.000 0.910 71 S CB -0.397 62.845 63.200 0.070 0.000 0.790 71 S HN 0.233 nan 8.310 nan 0.000 0.514 72 Y N 2.674 122.945 120.300 -0.049 0.000 2.207 72 Y HA 0.183 4.732 4.550 -0.001 0.000 0.287 72 Y C -1.674 174.216 175.900 -0.017 0.000 1.156 72 Y CA -1.307 56.803 58.100 0.017 0.000 1.182 72 Y CB -2.496 36.049 38.460 0.142 0.000 0.979 72 Y HN 0.244 nan 8.280 nan 0.000 0.521 73 P HA -0.022 nan 4.420 nan 0.000 0.264 73 P C 0.332 177.626 177.300 -0.010 0.000 1.183 73 P CA 0.929 64.075 63.100 0.075 0.000 0.763 73 P CB 0.382 32.116 31.700 0.057 0.000 0.807 74 Q N -1.573 118.222 119.800 -0.009 0.000 2.324 74 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 74 Q C -0.109 175.827 176.000 -0.107 0.000 0.645 74 Q CA 1.188 56.965 55.803 -0.044 0.000 1.377 74 Q CB -3.093 25.618 28.738 -0.045 0.000 1.486 74 Q HN 0.492 nan 8.270 nan 0.000 0.796 75 T N 1.605 116.060 114.554 -0.165 0.000 2.940 75 T HA 0.050 4.399 4.350 -0.001 0.000 0.309 75 T C 1.124 175.704 174.700 -0.200 0.000 1.056 75 T CA 0.334 62.246 62.100 -0.314 0.000 1.137 75 T CB 0.467 68.947 68.868 -0.646 0.000 0.976 75 T HN 0.049 nan 8.240 nan 0.000 0.547 76 D N 0.616 120.901 120.400 -0.192 0.000 2.324 76 D HA 0.151 4.790 4.640 -0.001 0.000 0.212 76 D C 0.571 176.825 176.300 -0.076 0.000 0.984 76 D CA 0.740 54.684 54.000 -0.092 0.000 0.885 76 D CB 0.565 41.331 40.800 -0.056 0.000 0.996 76 D HN 0.467 nan 8.370 nan 0.000 0.505 77 V N -1.559 118.263 119.914 -0.153 0.000 3.000 77 V HA 0.497 4.616 4.120 -0.001 0.000 0.300 77 V C -1.220 174.769 176.094 -0.174 0.000 1.251 77 V CA -1.145 61.114 62.300 -0.067 0.000 0.972 77 V CB 1.459 33.266 31.823 -0.027 0.000 1.065 77 V HN -0.211 nan 8.190 nan 0.000 0.431 78 F N 2.661 122.626 119.950 0.026 0.000 2.507 78 F HA 0.792 5.318 4.527 -0.001 0.000 0.327 78 F C 0.047 175.868 175.800 0.035 0.000 1.068 78 F CA -0.883 57.114 58.000 -0.005 0.000 0.965 78 F CB 2.102 41.072 39.000 -0.051 0.000 1.192 78 F HN 0.358 nan 8.300 nan 0.000 0.476 79 L N 3.995 125.329 121.223 0.185 0.000 2.388 79 L HA 0.417 4.757 4.340 -0.001 0.000 0.267 79 L C -1.163 175.743 176.870 0.061 0.000 0.995 79 L CA -0.801 54.080 54.840 0.069 0.000 0.864 79 L CB 1.384 43.398 42.059 -0.075 0.000 1.216 79 L HN 0.271 nan 8.230 nan 0.000 0.430 80 V N 1.770 121.758 119.914 0.123 0.000 2.408 80 V HA 0.242 4.362 4.120 -0.001 0.000 0.267 80 V C 0.295 176.448 176.094 0.098 0.000 1.047 80 V CA -0.323 62.022 62.300 0.075 0.000 0.937 80 V CB 1.059 32.987 31.823 0.175 0.000 0.999 80 V HN 0.759 nan 8.190 nan 0.000 0.472 81 C N 6.031 125.331 119.300 0.000 0.000 2.435 81 C HA 0.919 5.378 4.460 -0.001 0.000 0.333 81 C C -0.288 174.789 174.990 0.144 0.000 1.202 81 C CA -0.804 58.203 59.018 -0.017 0.000 1.830 81 C CB 0.709 28.392 27.740 -0.095 0.000 2.326 81 C HN 0.890 nan 8.230 nan 0.000 0.507 82 F N -0.081 119.926 119.950 0.096 0.000 2.615 82 F HA 0.641 5.168 4.527 -0.001 0.000 0.312 82 F C -0.418 175.433 175.800 0.086 0.000 1.119 82 F CA -0.740 57.342 58.000 0.136 0.000 0.979 82 F CB 0.680 39.833 39.000 0.255 0.000 1.266 82 F HN 0.442 nan 8.300 nan 0.000 0.444 83 S N 1.671 117.519 115.700 0.248 0.000 2.565 83 S HA 0.352 4.821 4.470 -0.001 0.000 0.276 83 S C 0.812 175.533 174.600 0.202 0.000 1.326 83 S CA -0.418 57.863 58.200 0.135 0.000 1.045 83 S CB 1.237 64.509 63.200 0.121 0.000 0.918 83 S HN 0.636 nan 8.310 nan 0.000 0.505 84 V N 4.745 124.714 119.914 0.091 0.000 2.379 84 V HA -0.090 4.029 4.120 -0.001 0.000 0.245 84 V C 1.762 177.888 176.094 0.055 0.000 1.044 84 V CA 1.817 64.161 62.300 0.073 0.000 1.036 84 V CB -0.411 31.425 31.823 0.022 0.000 0.664 84 V HN 0.940 nan 8.190 nan 0.000 0.453 85 V N -2.346 117.601 119.914 0.055 0.000 3.350 85 V HA 0.398 4.518 4.120 -0.001 0.000 0.354 85 V C 0.439 176.576 176.094 0.071 0.000 1.257 85 V CA 0.442 62.772 62.300 0.049 0.000 1.323 85 V CB -0.054 31.791 31.823 0.036 0.000 1.201 85 V HN 0.284 nan 8.190 nan 0.000 0.447 86 S N 0.835 116.597 115.700 0.103 0.000 2.385 86 S HA 0.496 4.966 4.470 -0.001 0.000 0.191 86 S C -2.049 172.651 174.600 0.166 0.000 1.196 86 S CA -0.472 57.802 58.200 0.123 0.000 1.178 86 S CB 1.738 65.016 63.200 0.129 0.000 1.258 86 S HN 0.299 nan 8.310 nan 0.000 0.430 87 P HA -0.109 nan 4.420 nan 0.000 0.220 87 P C 1.716 179.118 177.300 0.169 0.000 1.148 87 P CA 1.105 64.322 63.100 0.195 0.000 0.803 87 P CB 0.073 31.856 31.700 0.138 0.000 0.782 88 S N -0.499 115.278 115.700 0.129 0.000 2.383 88 S HA -0.202 4.267 4.470 -0.001 0.000 0.229 88 S C 2.089 176.771 174.600 0.137 0.000 1.030 88 S CA 1.843 60.105 58.200 0.104 0.000 1.002 88 S CB -1.630 61.625 63.200 0.091 0.000 0.829 88 S HN 0.300 nan 8.310 nan 0.000 0.467 89 S N 1.359 117.181 115.700 0.202 0.000 2.362 89 S HA -0.006 4.463 4.470 -0.001 0.000 0.221 89 S C 1.639 176.417 174.600 0.297 0.000 1.032 89 S CA 0.681 59.046 58.200 0.275 0.000 0.973 89 S CB -1.111 62.279 63.200 0.316 0.000 0.849 89 S HN 0.409 nan 8.310 nan 0.000 0.465 90 F N 3.305 123.285 119.950 0.051 0.000 2.154 90 F HA -0.065 4.462 4.527 -0.001 0.000 0.301 90 F C 2.326 178.027 175.800 -0.164 0.000 1.087 90 F CA 1.606 59.472 58.000 -0.223 0.000 1.274 90 F CB -0.558 38.267 39.000 -0.293 0.000 1.009 90 F HN 0.174 nan 8.300 nan 0.000 0.485 91 E N 0.076 120.200 120.200 -0.127 0.000 2.028 91 E HA -0.173 4.177 4.350 -0.001 0.000 0.190 91 E C 1.990 178.509 176.600 -0.135 0.000 0.984 91 E CA 0.950 57.220 56.400 -0.217 0.000 0.800 91 E CB -0.841 28.794 29.700 -0.109 0.000 0.758 91 E HN 0.397 nan 8.360 nan 0.000 0.448 92 N N 1.018 119.705 118.700 -0.023 0.000 2.417 92 N HA -0.124 4.616 4.740 -0.001 0.000 0.187 92 N C 1.886 177.408 175.510 0.019 0.000 1.027 92 N CA 0.465 53.499 53.050 -0.026 0.000 0.891 92 N CB -0.148 38.372 38.487 0.055 0.000 0.956 92 N HN -0.003 nan 8.380 nan 0.000 0.442 93 V N 1.201 121.188 119.914 0.122 0.000 2.295 93 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 93 V C 2.539 178.663 176.094 0.050 0.000 1.049 93 V CA 1.471 63.897 62.300 0.210 0.000 1.024 93 V CB -0.323 31.579 31.823 0.133 0.000 0.648 93 V HN 0.273 nan 8.190 nan 0.000 0.447 94 K N -0.561 119.790 120.400 -0.082 0.000 2.116 94 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 94 K C 2.167 178.702 176.600 -0.108 0.000 1.052 94 K CA 1.101 57.328 56.287 -0.101 0.000 0.952 94 K CB -0.045 32.360 32.500 -0.159 0.000 0.729 94 K HN 0.419 nan 8.250 nan 0.000 0.446 95 E N 0.793 120.912 120.200 -0.135 0.000 2.008 95 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 95 E C 2.012 178.490 176.600 -0.204 0.000 0.986 95 E CA 1.197 57.504 56.400 -0.155 0.000 0.807 95 E CB 0.037 29.644 29.700 -0.155 0.000 0.766 95 E HN 0.226 nan 8.360 nan 0.000 0.450 96 K N -0.500 119.708 120.400 -0.320 0.000 2.102 96 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 96 K C 2.207 178.544 176.600 -0.438 0.000 1.031 96 K CA 0.405 56.392 56.287 -0.501 0.000 0.962 96 K CB -0.278 31.697 32.500 -0.875 0.000 0.811 96 K HN 0.021 nan 8.250 nan 0.000 0.453 97 W N 1.246 122.525 121.300 -0.035 0.000 2.292 97 W HA -0.295 4.365 4.660 -0.000 0.000 0.330 97 W C 2.109 178.524 176.519 -0.173 0.000 1.264 97 W CA 0.753 58.059 57.345 -0.065 0.000 1.235 97 W CB -0.853 28.593 29.460 -0.023 0.000 1.164 97 W HN -0.085 nan 8.180 nan 0.000 0.461 98 V N 0.815 120.740 119.914 0.018 0.000 2.324 98 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 98 V C -0.641 175.341 176.094 -0.186 0.000 1.060 98 V CA 2.086 64.251 62.300 -0.225 0.000 1.042 98 V CB -2.202 29.510 31.823 -0.185 0.000 0.650 98 V HN 0.051 nan 8.190 nan 0.000 0.450 99 P HA -0.134 nan 4.420 nan 0.000 0.217 99 P C 1.707 179.004 177.300 -0.005 0.000 1.151 99 P CA 1.338 64.398 63.100 -0.066 0.000 0.828 99 P CB 0.070 31.720 31.700 -0.083 0.000 0.788 100 E N 0.236 120.445 120.200 0.016 0.000 2.058 100 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 100 E C 1.889 178.610 176.600 0.203 0.000 0.997 100 E CA 1.369 57.874 56.400 0.175 0.000 0.801 100 E CB -0.482 29.349 29.700 0.218 0.000 0.746 100 E HN 0.225 nan 8.360 nan 0.000 0.450 101 I N -0.873 119.620 120.570 -0.128 0.000 2.353 101 I HA -0.113 4.056 4.170 -0.001 0.000 0.248 101 I C 2.438 178.359 176.117 -0.327 0.000 1.119 101 I CA 1.574 62.550 61.300 -0.540 0.000 1.417 101 I CB -0.872 36.320 38.000 -1.347 0.000 1.078 101 I HN 0.032 nan 8.210 nan 0.000 0.421 102 T N -1.857 112.565 114.554 -0.220 0.000 2.995 102 T HA -0.189 4.160 4.350 -0.001 0.000 0.269 102 T C 1.807 176.505 174.700 -0.003 0.000 1.091 102 T CA 1.573 63.613 62.100 -0.099 0.000 1.128 102 T CB -0.768 68.055 68.868 -0.075 0.000 0.891 102 T HN 0.594 nan 8.240 nan 0.000 0.492 103 H N 1.084 120.128 119.070 -0.043 0.000 2.307 103 H HA 0.008 4.563 4.556 -0.001 0.000 0.303 103 H C 2.067 177.357 175.328 -0.063 0.000 1.073 103 H CA 1.867 57.879 56.048 -0.059 0.000 1.338 103 H CB -0.472 29.245 29.762 -0.075 0.000 1.389 103 H HN 0.553 nan 8.280 nan 0.000 0.503 104 H N -1.957 117.089 119.070 -0.040 0.000 2.448 104 H HA 0.231 4.787 4.556 -0.001 0.000 0.292 104 H C 0.290 175.634 175.328 0.026 0.000 1.035 104 H CA 1.067 57.113 56.048 -0.003 0.000 1.349 104 H CB 0.428 30.357 29.762 0.280 0.000 1.425 104 H HN 0.197 nan 8.280 nan 0.000 0.539 105 C N 1.520 120.897 119.300 0.128 0.000 3.002 105 C HA 0.215 4.675 4.460 -0.001 0.000 0.248 105 C C -1.397 173.635 174.990 0.070 0.000 1.153 105 C CA -1.549 57.549 59.018 0.134 0.000 1.502 105 C CB 1.132 29.046 27.740 0.291 0.000 1.805 105 C HN 0.336 nan 8.230 nan 0.000 0.450 106 P HA -0.184 nan 4.420 nan 0.000 0.209 106 P C 1.114 178.452 177.300 0.063 0.000 1.167 106 P CA 1.607 64.725 63.100 0.030 0.000 0.941 106 P CB 0.152 31.860 31.700 0.012 0.000 0.787 107 K N -0.535 119.905 120.400 0.066 0.000 2.627 107 K HA 0.147 4.466 4.320 -0.001 0.000 0.212 107 K C -0.034 176.627 176.600 0.102 0.000 1.041 107 K CA 0.423 56.755 56.287 0.075 0.000 1.205 107 K CB -1.026 31.505 32.500 0.053 0.000 0.936 107 K HN 0.190 nan 8.250 nan 0.000 0.489 108 T N 3.446 118.088 114.554 0.147 0.000 2.744 108 T HA 0.281 4.631 4.350 -0.001 0.000 0.291 108 T C -2.350 172.517 174.700 0.279 0.000 0.957 108 T CA -1.512 60.709 62.100 0.201 0.000 1.002 108 T CB 1.516 70.562 68.868 0.296 0.000 0.919 108 T HN 0.018 nan 8.240 nan 0.000 0.468 109 P HA 0.453 nan 4.420 nan 0.000 0.271 109 P C -0.798 176.711 177.300 0.349 0.000 1.244 109 P CA -0.378 62.834 63.100 0.185 0.000 0.793 109 P CB 0.361 32.093 31.700 0.054 0.000 0.984 110 F N -1.921 118.078 119.950 0.080 0.000 2.773 110 F HA 0.707 5.233 4.527 -0.001 0.000 0.314 110 F C -2.291 173.540 175.800 0.053 0.000 1.160 110 F CA -1.232 56.825 58.000 0.094 0.000 0.920 110 F CB 0.711 39.776 39.000 0.109 0.000 1.323 110 F HN 0.026 nan 8.300 nan 0.000 0.457 111 L N 1.734 123.047 121.223 0.149 0.000 2.376 111 L HA 0.618 4.958 4.340 -0.001 0.000 0.258 111 L C -1.516 175.478 176.870 0.207 0.000 1.013 111 L CA -1.266 53.591 54.840 0.028 0.000 0.822 111 L CB 2.075 44.095 42.059 -0.065 0.000 1.388 111 L HN 0.540 nan 8.230 nan 0.000 0.413 112 L N 1.730 123.089 121.223 0.226 0.000 2.309 112 L HA 0.556 4.895 4.340 -0.001 0.000 0.282 112 L C -0.354 176.595 176.870 0.131 0.000 1.036 112 L CA -0.273 54.800 54.840 0.389 0.000 0.806 112 L CB 1.786 44.269 42.059 0.706 0.000 1.220 112 L HN 0.185 nan 8.230 nan 0.000 0.429 113 V N 2.308 122.197 119.914 -0.042 0.000 2.407 113 V HA 0.551 4.671 4.120 -0.001 0.000 0.291 113 V C 0.530 176.207 176.094 -0.695 0.000 1.018 113 V CA -0.827 61.269 62.300 -0.339 0.000 0.842 113 V CB 1.500 33.159 31.823 -0.274 0.000 0.996 113 V HN 0.847 nan 8.190 nan 0.000 0.426 114 G N 3.135 111.550 108.800 -0.642 0.000 2.530 114 G HA2 0.450 4.410 3.960 -0.001 0.000 0.313 114 G HA3 0.450 4.410 3.960 -0.001 0.000 0.313 114 G C 0.382 175.070 174.900 -0.354 0.000 0.971 114 G CA -0.126 44.576 45.100 -0.664 0.000 1.237 114 G HN 0.746 nan 8.290 nan 0.000 0.446 115 T N 0.365 114.734 114.554 -0.307 0.000 2.910 115 T HA 0.417 4.767 4.350 -0.001 0.000 0.293 115 T C 0.239 174.895 174.700 -0.073 0.000 1.015 115 T CA -0.401 61.613 62.100 -0.143 0.000 1.094 115 T CB 1.060 69.875 68.868 -0.089 0.000 0.968 115 T HN 0.687 nan 8.240 nan 0.000 0.521 116 Q N 0.244 120.023 119.800 -0.035 0.000 2.444 116 Q HA -0.140 4.200 4.340 -0.001 0.000 0.343 116 Q C 0.478 176.463 176.000 -0.025 0.000 1.458 116 Q CA 0.419 56.212 55.803 -0.017 0.000 0.903 116 Q CB -1.609 27.133 28.738 0.006 0.000 1.127 116 Q HN 0.859 nan 8.270 nan 0.000 0.344 117 I N -1.662 118.888 120.570 -0.033 0.000 3.419 117 I HA -0.022 4.147 4.170 -0.001 0.000 0.286 117 I C 1.679 177.782 176.117 -0.023 0.000 1.268 117 I CA 1.128 62.412 61.300 -0.026 0.000 1.414 117 I CB -0.227 37.755 38.000 -0.030 0.000 1.074 117 I HN 0.394 nan 8.210 nan 0.000 0.457 118 D N 2.119 122.500 120.400 -0.031 0.000 2.178 118 D HA -0.190 4.450 4.640 -0.001 0.000 0.202 118 D C 1.808 178.091 176.300 -0.028 0.000 0.974 118 D CA 1.236 55.214 54.000 -0.036 0.000 0.841 118 D CB -0.544 40.221 40.800 -0.058 0.000 0.953 118 D HN 0.481 nan 8.370 nan 0.000 0.478 119 L N -0.211 120.999 121.223 -0.022 0.000 2.610 119 L HA 0.128 4.468 4.340 -0.001 0.000 0.232 119 L C 2.533 179.400 176.870 -0.005 0.000 1.149 119 L CA 0.028 54.860 54.840 -0.012 0.000 0.872 119 L CB -0.215 41.841 42.059 -0.004 0.000 0.992 119 L HN -0.117 nan 8.230 nan 0.000 0.447 120 R N 0.369 120.865 120.500 -0.006 0.000 2.159 120 R HA -0.083 4.256 4.340 -0.001 0.000 0.237 120 R C -0.227 176.071 176.300 -0.003 0.000 1.131 120 R CA 0.862 56.960 56.100 -0.003 0.000 0.982 120 R CB 0.009 30.308 30.300 -0.002 0.000 0.868 120 R HN 0.347 nan 8.270 nan 0.000 0.453 121 D N 0.417 120.813 120.400 -0.006 0.000 2.405 121 D HA 0.154 4.793 4.640 -0.001 0.000 0.264 121 D C -1.439 174.855 176.300 -0.009 0.000 1.240 121 D CA -0.210 53.786 54.000 -0.006 0.000 0.893 121 D CB 1.222 42.017 40.800 -0.007 0.000 1.198 121 D HN 0.037 nan 8.370 nan 0.000 0.514 122 D N 0.960 121.356 120.400 -0.007 0.000 2.947 122 D HA 0.273 4.913 4.640 -0.001 0.000 0.224 122 D C -2.063 174.235 176.300 -0.003 0.000 1.230 122 D CA -1.622 52.373 54.000 -0.008 0.000 0.871 122 D CB 2.890 43.683 40.800 -0.011 0.000 1.671 122 D HN -0.174 nan 8.370 nan 0.000 0.507 123 P HA -0.199 nan 4.420 nan 0.000 0.202 123 P C 1.272 178.573 177.300 0.003 0.000 1.121 123 P CA 1.176 64.276 63.100 -0.001 0.000 0.939 123 P CB -0.010 31.689 31.700 -0.002 0.000 0.761 124 S N -1.388 114.314 115.700 0.003 0.000 2.380 124 S HA -0.229 4.240 4.470 -0.001 0.000 0.229 124 S C 1.956 176.562 174.600 0.010 0.000 1.043 124 S CA 2.600 60.804 58.200 0.006 0.000 1.038 124 S CB -1.534 61.670 63.200 0.007 0.000 0.872 124 S HN 0.445 nan 8.310 nan 0.000 0.456 125 T N -0.003 114.557 114.554 0.009 0.000 2.770 125 T HA 0.088 4.438 4.350 -0.001 0.000 0.263 125 T C 1.829 176.537 174.700 0.014 0.000 1.039 125 T CA 1.283 63.391 62.100 0.014 0.000 1.142 125 T CB -0.685 68.191 68.868 0.013 0.000 0.868 125 T HN 0.475 nan 8.240 nan 0.000 0.435 126 I N 1.839 122.415 120.570 0.010 0.000 2.493 126 I HA -0.098 4.071 4.170 -0.001 0.000 0.254 126 I C 2.887 179.011 176.117 0.011 0.000 1.160 126 I CA 1.408 62.714 61.300 0.011 0.000 1.445 126 I CB -0.504 37.500 38.000 0.007 0.000 1.086 126 I HN 0.475 nan 8.210 nan 0.000 0.433 127 E N 2.306 122.512 120.200 0.010 0.000 2.033 127 E HA -0.290 4.060 4.350 -0.001 0.000 0.199 127 E C 1.942 178.549 176.600 0.013 0.000 1.011 127 E CA 1.775 58.181 56.400 0.010 0.000 0.815 127 E CB -0.014 29.692 29.700 0.009 0.000 0.755 127 E HN 0.461 nan 8.360 nan 0.000 0.451 128 K N 0.121 120.531 120.400 0.015 0.000 2.365 128 K HA -0.008 4.311 4.320 -0.001 0.000 0.199 128 K C 2.196 178.808 176.600 0.020 0.000 1.045 128 K CA 0.431 56.728 56.287 0.018 0.000 0.962 128 K CB 0.082 32.594 32.500 0.020 0.000 0.759 128 K HN 0.223 nan 8.250 nan 0.000 0.469 129 L N 0.557 121.792 121.223 0.020 0.000 1.960 129 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 129 L C 2.470 179.351 176.870 0.019 0.000 1.090 129 L CA 1.024 55.877 54.840 0.023 0.000 0.759 129 L CB -0.700 41.372 42.059 0.023 0.000 0.892 129 L HN 0.137 nan 8.230 nan 0.000 0.436 130 A N -0.361 122.469 122.820 0.016 0.000 2.194 130 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 130 A C 2.272 179.864 177.584 0.013 0.000 1.162 130 A CA 1.811 53.856 52.037 0.013 0.000 0.674 130 A CB -0.561 18.445 19.000 0.011 0.000 0.789 130 A HN 0.408 nan 8.150 nan 0.000 0.470 131 K N -0.292 120.116 120.400 0.013 0.000 2.005 131 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 131 K C 1.202 177.810 176.600 0.013 0.000 1.044 131 K CA 1.002 57.296 56.287 0.012 0.000 0.942 131 K CB -0.143 32.364 32.500 0.012 0.000 0.727 131 K HN 0.374 nan 8.250 nan 0.000 0.439 132 N N 1.810 120.519 118.700 0.015 0.000 2.441 132 N HA -0.065 4.674 4.740 -0.001 0.000 0.225 132 N C -1.007 174.513 175.510 0.016 0.000 1.208 132 N CA 0.362 53.421 53.050 0.016 0.000 0.847 132 N CB -0.098 38.400 38.487 0.018 0.000 1.121 132 N HN 0.237 nan 8.380 nan 0.000 0.479 133 K N 0.871 121.280 120.400 0.015 0.000 3.419 133 K HA -0.220 4.099 4.320 -0.001 0.000 0.272 133 K C -1.348 175.264 176.600 0.020 0.000 0.973 133 K CA 0.683 56.979 56.287 0.015 0.000 0.749 133 K CB -1.220 31.287 32.500 0.012 0.000 1.403 133 K HN 0.602 nan 8.250 nan 0.000 0.456 134 Q N 0.946 120.760 119.800 0.023 0.000 2.313 134 Q HA 0.451 4.790 4.340 -0.001 0.000 0.260 134 Q C -1.535 174.482 176.000 0.028 0.000 0.972 134 Q CA -1.237 54.585 55.803 0.030 0.000 0.886 134 Q CB 1.698 30.459 28.738 0.037 0.000 1.373 134 Q HN 0.163 nan 8.270 nan 0.000 0.416 135 K N 2.140 122.556 120.400 0.028 0.000 2.318 135 K HA 0.607 4.927 4.320 -0.001 0.000 0.249 135 K C -2.674 173.935 176.600 0.015 0.000 0.942 135 K CA -2.099 54.199 56.287 0.019 0.000 0.808 135 K CB 1.712 34.221 32.500 0.014 0.000 1.189 135 K HN 0.408 nan 8.250 nan 0.000 0.428 136 P HA -0.078 nan 4.420 nan 0.000 0.264 136 P C -0.494 176.786 177.300 -0.034 0.000 1.179 136 P CA 0.102 63.198 63.100 -0.007 0.000 0.763 136 P CB 0.284 31.983 31.700 -0.002 0.000 0.806 137 I N 1.720 122.241 120.570 -0.082 0.000 2.638 137 I HA 0.168 4.338 4.170 -0.001 0.000 0.286 137 I C 1.136 177.196 176.117 -0.096 0.000 1.088 137 I CA 0.096 61.296 61.300 -0.167 0.000 1.397 137 I CB 0.156 37.898 38.000 -0.430 0.000 1.414 137 I HN 0.384 nan 8.210 nan 0.000 0.566 138 T N 1.842 116.338 114.554 -0.096 0.000 2.932 138 T HA 0.450 4.800 4.350 -0.001 0.000 0.289 138 T C -2.117 172.541 174.700 -0.069 0.000 1.039 138 T CA -1.919 60.153 62.100 -0.046 0.000 1.024 138 T CB 2.072 70.927 68.868 -0.023 0.000 1.090 138 T HN 0.232 nan 8.240 nan 0.000 0.496 139 P HA -0.172 nan 4.420 nan 0.000 0.217 139 P C 1.510 178.786 177.300 -0.040 0.000 1.151 139 P CA 1.161 64.297 63.100 0.059 0.000 0.849 139 P CB 0.115 31.905 31.700 0.150 0.000 0.787 140 E N -0.886 119.304 120.200 -0.017 0.000 2.051 140 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 140 E C 1.888 178.465 176.600 -0.039 0.000 0.991 140 E CA 1.553 57.944 56.400 -0.014 0.000 0.799 140 E CB -1.850 27.849 29.700 -0.001 0.000 0.748 140 E HN 0.280 nan 8.360 nan 0.000 0.449 141 T N 1.930 116.451 114.554 -0.055 0.000 2.674 141 T HA -0.098 4.252 4.350 -0.001 0.000 0.265 141 T C 2.103 176.782 174.700 -0.035 0.000 1.039 141 T CA 1.893 63.977 62.100 -0.026 0.000 1.150 141 T CB -0.395 68.458 68.868 -0.026 0.000 0.864 141 T HN 0.359 nan 8.240 nan 0.000 0.427 142 A N 1.620 124.308 122.820 -0.220 0.000 1.902 142 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 142 A C 2.204 179.639 177.584 -0.249 0.000 1.181 142 A CA 1.614 53.431 52.037 -0.366 0.000 0.623 142 A CB -0.620 17.660 19.000 -1.200 0.000 0.818 142 A HN 0.578 nan 8.150 nan 0.000 0.443 143 E N -0.169 119.909 120.200 -0.203 0.000 2.160 143 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 143 E C 1.996 178.607 176.600 0.017 0.000 0.991 143 E CA 1.349 57.748 56.400 -0.002 0.000 0.810 143 E CB -0.132 29.596 29.700 0.047 0.000 0.742 143 E HN 0.626 nan 8.360 nan 0.000 0.466 144 K N 0.440 120.840 120.400 -0.000 0.000 2.001 144 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 144 K C 2.189 178.799 176.600 0.016 0.000 1.048 144 K CA 0.823 57.116 56.287 0.010 0.000 0.932 144 K CB -0.228 32.276 32.500 0.006 0.000 0.715 144 K HN 0.011 nan 8.250 nan 0.000 0.437 145 L N 1.333 122.568 121.223 0.020 0.000 2.042 145 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 145 L C 2.182 179.090 176.870 0.064 0.000 1.076 145 L CA 1.848 56.695 54.840 0.012 0.000 0.749 145 L CB -0.729 41.316 42.059 -0.022 0.000 0.893 145 L HN 0.174 nan 8.230 nan 0.000 0.432 146 A N -0.399 122.481 122.820 0.100 0.000 1.865 146 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 146 A C 2.550 180.175 177.584 0.068 0.000 1.191 146 A CA 1.969 54.085 52.037 0.131 0.000 0.623 146 A CB -0.683 18.421 19.000 0.174 0.000 0.826 146 A HN 0.491 nan 8.150 nan 0.000 0.444 147 R N -0.651 119.876 120.500 0.046 0.000 2.120 147 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 147 R C 1.697 178.013 176.300 0.027 0.000 1.123 147 R CA 1.547 57.660 56.100 0.023 0.000 0.975 147 R CB -0.258 30.053 30.300 0.019 0.000 0.866 147 R HN 0.535 nan 8.270 nan 0.000 0.446 148 D N 0.275 120.694 120.400 0.032 0.000 2.097 148 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 148 D C 1.676 178.007 176.300 0.052 0.000 0.984 148 D CA 1.170 55.187 54.000 0.028 0.000 0.826 148 D CB 0.087 40.893 40.800 0.010 0.000 0.973 148 D HN 0.282 nan 8.370 nan 0.000 0.460 149 L N 0.117 121.394 121.223 0.090 0.000 2.552 149 L HA 0.016 4.355 4.340 -0.001 0.000 0.227 149 L C 0.622 177.622 176.870 0.216 0.000 1.146 149 L CA 0.365 55.309 54.840 0.172 0.000 0.858 149 L CB -0.106 42.110 42.059 0.261 0.000 0.969 149 L HN 0.006 nan 8.230 nan 0.000 0.451 150 K N -0.665 119.788 120.400 0.089 0.000 3.218 150 K HA -0.143 4.177 4.320 -0.001 0.000 0.276 150 K C 0.229 176.718 176.600 -0.184 0.000 1.173 150 K CA 0.363 56.655 56.287 0.009 0.000 0.812 150 K CB -1.719 30.814 32.500 0.055 0.000 1.275 150 K HN 0.339 nan 8.250 nan 0.000 0.504 151 A N 0.515 123.155 122.820 -0.300 0.000 2.401 151 A HA 0.327 4.647 4.320 -0.001 0.000 0.259 151 A C 1.666 179.015 177.584 -0.393 0.000 1.103 151 A CA -0.134 51.454 52.037 -0.748 0.000 0.789 151 A CB 0.778 19.521 19.000 -0.428 0.000 1.035 151 A HN 0.099 nan 8.150 nan 0.000 0.491 152 V N 1.932 121.591 119.914 -0.426 0.000 2.363 152 V HA -0.199 3.920 4.120 -0.001 0.000 0.254 152 V C 1.157 177.170 176.094 -0.134 0.000 1.074 152 V CA 2.563 64.734 62.300 -0.216 0.000 1.069 152 V CB -1.006 30.707 31.823 -0.182 0.000 0.659 152 V HN 0.939 nan 8.190 nan 0.000 0.455 153 K N -3.404 116.922 120.400 -0.124 0.000 2.770 153 K HA 0.358 4.678 4.320 -0.001 0.000 0.289 153 K C -1.868 174.757 176.600 0.041 0.000 1.051 153 K CA -0.759 55.506 56.287 -0.037 0.000 0.814 153 K CB 1.824 34.286 32.500 -0.063 0.000 1.512 153 K HN -0.065 nan 8.250 nan 0.000 0.368 154 Y N 1.334 121.621 120.300 -0.023 0.000 2.406 154 Y HA 0.595 5.144 4.550 -0.001 0.000 0.340 154 Y C -1.387 174.498 175.900 -0.025 0.000 0.975 154 Y CA -0.702 57.406 58.100 0.014 0.000 1.056 154 Y CB 1.445 39.946 38.460 0.068 0.000 1.210 154 Y HN 0.366 nan 8.280 nan 0.000 0.448 155 V N 2.674 121.951 119.914 -1.063 0.000 3.078 155 V HA 0.885 5.004 4.120 -0.001 0.000 0.311 155 V C -1.383 174.127 176.094 -0.974 0.000 1.138 155 V CA -0.953 60.852 62.300 -0.825 0.000 1.007 155 V CB 1.936 33.501 31.823 -0.429 0.000 1.045 155 V HN 0.906 nan 8.190 nan 0.000 0.432 156 E N 1.570 121.421 120.200 -0.581 0.000 2.429 156 E HA 0.909 5.259 4.350 -0.001 0.000 0.276 156 E C -0.824 175.641 176.600 -0.225 0.000 0.953 156 E CA -0.615 55.559 56.400 -0.377 0.000 0.787 156 E CB 2.312 31.893 29.700 -0.198 0.000 1.307 156 E HN 1.722 nan 8.360 nan 0.000 0.458 157 C N -0.988 118.213 119.300 -0.165 0.000 3.211 157 C HA 0.849 5.308 4.460 -0.001 0.000 0.350 157 C C -1.213 173.739 174.990 -0.063 0.000 1.413 157 C CA -0.579 58.379 59.018 -0.099 0.000 1.203 157 C CB 1.033 28.715 27.740 -0.097 0.000 1.506 157 C HN 0.784 nan 8.230 nan 0.000 0.448 158 S N -0.313 115.372 115.700 -0.024 0.000 2.647 158 S HA 0.679 5.148 4.470 -0.001 0.000 0.300 158 S C 0.537 175.166 174.600 0.050 0.000 1.129 158 S CA 0.325 58.523 58.200 -0.003 0.000 1.029 158 S CB 1.506 64.692 63.200 -0.025 0.000 1.007 158 S HN 2.221 nan 8.310 nan 0.000 0.484 159 A N 5.276 128.165 122.820 0.115 0.000 2.167 159 A HA 0.152 4.471 4.320 -0.001 0.000 0.214 159 A C 1.739 179.544 177.584 0.367 0.000 1.151 159 A CA 0.414 52.597 52.037 0.243 0.000 0.735 159 A CB -0.356 18.813 19.000 0.281 0.000 0.802 159 A HN 0.784 nan 8.150 nan 0.000 0.467 160 L N 0.098 121.349 121.223 0.047 0.000 2.071 160 L HA -0.045 4.295 4.340 -0.001 0.000 0.201 160 L C 2.357 179.148 176.870 -0.132 0.000 1.076 160 L CA 2.513 57.155 54.840 -0.331 0.000 0.755 160 L CB -0.999 40.776 42.059 -0.473 0.000 0.915 160 L HN 0.546 nan 8.230 nan 0.000 0.445 161 T N -3.567 110.943 114.554 -0.074 0.000 3.144 161 T HA 0.053 4.403 4.350 -0.001 0.000 0.249 161 T C 0.926 175.628 174.700 0.003 0.000 1.089 161 T CA -0.108 61.968 62.100 -0.040 0.000 0.989 161 T CB 0.044 68.885 68.868 -0.045 0.000 0.992 161 T HN 0.438 nan 8.240 nan 0.000 0.540 162 Q N 0.387 120.208 119.800 0.035 0.000 2.426 162 Q HA -0.196 4.144 4.340 -0.001 0.000 0.254 162 Q C -0.542 175.483 176.000 0.042 0.000 1.017 162 Q CA 0.770 56.610 55.803 0.061 0.000 1.083 162 Q CB -1.285 27.494 28.738 0.068 0.000 1.552 162 Q HN 0.652 nan 8.270 nan 0.000 0.532 163 K N -0.058 120.352 120.400 0.016 0.000 2.349 163 K HA 0.264 4.583 4.320 -0.001 0.000 0.289 163 K C 1.156 177.753 176.600 -0.006 0.000 1.064 163 K CA 0.662 56.951 56.287 0.003 0.000 0.947 163 K CB 0.757 33.250 32.500 -0.011 0.000 1.007 163 K HN 0.372 nan 8.250 nan 0.000 0.478 164 G N 2.264 111.063 108.800 -0.002 0.000 2.205 164 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.261 164 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.261 164 G C 0.649 175.542 174.900 -0.012 0.000 0.980 164 G CA 0.238 45.322 45.100 -0.026 0.000 0.632 164 G HN 0.544 nan 8.290 nan 0.000 0.533 165 L N 0.937 122.191 121.223 0.051 0.000 1.955 165 L HA 0.144 4.483 4.340 -0.001 0.000 0.213 165 L C 2.746 179.760 176.870 0.240 0.000 1.072 165 L CA 3.125 58.048 54.840 0.138 0.000 0.755 165 L CB -0.853 41.333 42.059 0.212 0.000 0.888 165 L HN 0.379 nan 8.230 nan 0.000 0.432 166 K N -0.811 119.763 120.400 0.291 0.000 2.173 166 K HA -0.266 4.054 4.320 -0.001 0.000 0.207 166 K C 1.931 178.664 176.600 0.221 0.000 1.046 166 K CA 1.746 58.255 56.287 0.369 0.000 0.929 166 K CB -0.315 32.325 32.500 0.234 0.000 0.720 166 K HN 0.396 nan 8.250 nan 0.000 0.453 167 N N 0.327 119.082 118.700 0.092 0.000 2.270 167 N HA -0.107 4.632 4.740 -0.001 0.000 0.181 167 N C 1.472 176.931 175.510 -0.085 0.000 1.016 167 N CA 0.662 53.716 53.050 0.006 0.000 0.870 167 N CB 0.133 38.606 38.487 -0.024 0.000 0.979 167 N HN -0.107 nan 8.380 nan 0.000 0.431 168 V N 0.060 119.868 119.914 -0.178 0.000 2.332 168 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 168 V C 1.567 177.342 176.094 -0.532 0.000 1.055 168 V CA 1.619 63.670 62.300 -0.415 0.000 1.038 168 V CB -0.737 30.716 31.823 -0.616 0.000 0.651 168 V HN 0.269 nan 8.190 nan 0.000 0.450 169 F N -0.039 119.750 119.950 -0.268 0.000 2.367 169 F HA -0.046 4.480 4.527 -0.001 0.000 0.298 169 F C 2.228 177.946 175.800 -0.136 0.000 1.094 169 F CA 1.081 58.913 58.000 -0.281 0.000 1.409 169 F CB -0.494 38.147 39.000 -0.598 0.000 1.064 169 F HN 0.171 nan 8.300 nan 0.000 0.528 170 D N 0.229 120.660 120.400 0.052 0.000 2.144 170 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 170 D C 2.100 178.374 176.300 -0.043 0.000 0.978 170 D CA 1.063 55.080 54.000 0.028 0.000 0.833 170 D CB -0.205 40.620 40.800 0.041 0.000 0.961 170 D HN 0.229 nan 8.370 nan 0.000 0.470 171 E N 0.538 120.686 120.200 -0.087 0.000 2.216 171 E HA -0.006 4.343 4.350 -0.001 0.000 0.192 171 E C 2.042 178.571 176.600 -0.117 0.000 0.988 171 E CA 0.406 56.743 56.400 -0.106 0.000 0.834 171 E CB -0.102 29.520 29.700 -0.129 0.000 0.772 171 E HN 0.176 nan 8.360 nan 0.000 0.479 172 A N 1.719 124.454 122.820 -0.141 0.000 1.877 172 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 172 A C 2.186 179.717 177.584 -0.088 0.000 1.186 172 A CA 1.065 53.029 52.037 -0.122 0.000 0.620 172 A CB -0.419 18.495 19.000 -0.143 0.000 0.822 172 A HN 0.110 nan 8.150 nan 0.000 0.443 173 I N -0.068 120.450 120.570 -0.086 0.000 2.113 173 I HA -0.233 3.937 4.170 -0.001 0.000 0.238 173 I C 2.565 178.572 176.117 -0.184 0.000 1.070 173 I CA 1.340 62.547 61.300 -0.154 0.000 1.332 173 I CB -1.537 36.342 38.000 -0.201 0.000 1.044 173 I HN 0.290 nan 8.210 nan 0.000 0.402 174 L N 0.856 121.992 121.223 -0.145 0.000 2.043 174 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 174 L C 2.829 179.644 176.870 -0.092 0.000 1.075 174 L CA 1.505 56.275 54.840 -0.117 0.000 0.752 174 L CB -0.784 41.227 42.059 -0.079 0.000 0.891 174 L HN 0.230 nan 8.230 nan 0.000 0.432 175 A N -0.047 122.721 122.820 -0.086 0.000 1.940 175 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 175 A C 2.428 179.979 177.584 -0.055 0.000 1.176 175 A CA 1.791 53.786 52.037 -0.070 0.000 0.631 175 A CB -0.623 18.333 19.000 -0.074 0.000 0.814 175 A HN 0.423 nan 8.150 nan 0.000 0.446 176 A N -1.025 121.755 122.820 -0.066 0.000 2.167 176 A HA 0.287 4.607 4.320 -0.001 0.000 0.214 176 A C 1.945 179.498 177.584 -0.052 0.000 1.151 176 A CA 0.756 52.762 52.037 -0.052 0.000 0.735 176 A CB -0.330 18.634 19.000 -0.060 0.000 0.802 176 A HN 0.457 nan 8.150 nan 0.000 0.467 177 L N -0.735 120.444 121.223 -0.074 0.000 2.307 177 L HA 0.041 4.381 4.340 -0.001 0.000 0.211 177 L C 0.898 177.758 176.870 -0.018 0.000 1.099 177 L CA 0.060 54.870 54.840 -0.050 0.000 0.816 177 L CB -0.166 41.846 42.059 -0.079 0.000 0.952 177 L HN 0.309 nan 8.230 nan 0.000 0.455 178 E N 2.017 122.203 120.200 -0.023 0.000 2.415 178 E HA 0.069 4.419 4.350 -0.001 0.000 0.260 178 E C -2.122 174.477 176.600 -0.001 0.000 1.016 178 E CA -1.683 54.709 56.400 -0.012 0.000 0.924 178 E CB 0.346 30.035 29.700 -0.019 0.000 0.961 178 E HN -0.037 nan 8.360 nan 0.000 0.459 179 P HA -0.012 nan 4.420 nan 0.000 0.266 179 P C -1.957 175.350 177.300 0.012 0.000 1.193 179 P CA -0.720 62.387 63.100 0.011 0.000 0.770 179 P CB 0.190 31.897 31.700 0.011 0.000 0.836 180 P HA -0.206 nan 4.420 nan 0.000 0.214 180 P C -0.512 176.799 177.300 0.018 0.000 1.172 180 P CA 1.263 64.375 63.100 0.020 0.000 0.925 180 P CB -0.099 31.614 31.700 0.022 0.000 0.793 181 E N -2.717 117.492 120.200 0.015 0.000 6.253 181 E HA -0.127 4.223 4.350 -0.001 0.000 0.182 181 E C -1.772 174.837 176.600 0.015 0.000 1.242 181 E CA -0.240 56.167 56.400 0.013 0.000 1.417 181 E CB -1.012 28.694 29.700 0.011 0.000 0.969 181 E HN 0.035 nan 8.360 nan 0.000 0.317 182 P HA -0.244 nan 4.420 nan 0.000 0.209 182 P C 0.179 177.488 177.300 0.014 0.000 1.080 182 P CA 2.221 65.329 63.100 0.014 0.000 0.971 182 P CB 0.014 31.721 31.700 0.011 0.000 0.768 183 K N -3.975 116.432 120.400 0.012 0.000 3.426 183 K HA -0.223 4.097 4.320 -0.001 0.000 0.315 183 K C -0.010 176.596 176.600 0.011 0.000 1.293 183 K CA 0.919 57.213 56.287 0.011 0.000 0.955 183 K CB -1.313 31.195 32.500 0.013 0.000 1.238 183 K HN 0.126 nan 8.250 nan 0.000 0.441 184 K N 1.598 122.004 120.400 0.011 0.000 3.016 184 K HA 0.095 4.414 4.320 -0.001 0.000 0.226 184 K C -0.637 175.968 176.600 0.008 0.000 1.245 184 K CA -0.112 56.180 56.287 0.010 0.000 1.174 184 K CB 0.748 33.254 32.500 0.010 0.000 1.572 184 K HN 0.255 nan 8.250 nan 0.000 0.462 185 S N -0.091 115.613 115.700 0.007 0.000 2.457 185 S HA 0.148 4.618 4.470 -0.001 0.000 0.294 185 S C 0.919 175.523 174.600 0.006 0.000 1.201 185 S CA -0.399 57.805 58.200 0.006 0.000 1.112 185 S CB 0.924 64.127 63.200 0.006 0.000 1.018 185 S HN 0.355 nan 8.310 nan 0.000 0.511 186 R N 1.386 121.889 120.500 0.006 0.000 2.240 186 R HA 0.113 4.452 4.340 -0.001 0.000 0.203 186 R C 0.798 177.100 176.300 0.004 0.000 1.011 186 R CA 0.380 56.483 56.100 0.005 0.000 1.007 186 R CB 0.135 30.438 30.300 0.005 0.000 0.911 186 R HN 0.557 nan 8.270 nan 0.000 0.468 187 R N 0.000 120.503 120.500 0.004 0.000 2.786 187 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 187 R CA 0.000 56.102 56.100 0.004 0.000 0.921 187 R CB 0.000 30.302 30.300 0.004 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535