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 1kyp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKQH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNFNSGNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.039 0.000 1.055 2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 2 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 3 K N 0.398 120.776 120.400 -0.036 0.000 2.063 3 K HA -0.070 4.249 4.320 -0.002 0.000 0.208 3 K C 1.988 178.577 176.600 -0.018 0.000 1.048 3 K CA 1.963 58.231 56.287 -0.031 0.000 0.928 3 K CB -1.110 31.368 32.500 -0.036 0.000 0.713 3 K HN 0.765 nan 8.250 nan 0.000 0.442 4 G N 1.469 110.267 108.800 -0.004 0.000 2.422 4 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 4 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 4 G C 1.198 176.195 174.900 0.162 0.000 1.140 4 G CA 0.998 46.135 45.100 0.061 0.000 0.775 4 G HN 0.669 nan 8.290 nan 0.000 0.545 5 E N 0.851 121.106 120.200 0.093 0.000 2.265 5 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 5 E C 1.819 178.518 176.600 0.166 0.000 0.996 5 E CA 1.133 57.614 56.400 0.135 0.000 0.832 5 E CB -0.367 29.340 29.700 0.013 0.000 0.756 5 E HN 0.558 nan 8.360 nan 0.000 0.491 6 E N 0.917 121.159 120.200 0.070 0.000 2.265 6 E HA -0.111 4.238 4.350 -0.002 0.000 0.196 6 E C 1.933 178.522 176.600 -0.018 0.000 0.996 6 E CA 0.820 57.232 56.400 0.019 0.000 0.832 6 E CB -0.124 29.563 29.700 -0.023 0.000 0.756 6 E HN 0.416 nan 8.360 nan 0.000 0.491 7 L N -0.434 120.753 121.223 -0.059 0.000 2.552 7 L HA -0.008 4.331 4.340 -0.002 0.000 0.227 7 L C 0.937 177.570 176.870 -0.395 0.000 1.146 7 L CA 0.482 55.123 54.840 -0.333 0.000 0.858 7 L CB 0.057 41.739 42.059 -0.627 0.000 0.969 7 L HN 0.095 nan 8.230 nan 0.000 0.451 8 F N -1.379 118.594 119.950 0.038 0.000 2.698 8 F HA 0.067 4.594 4.527 0.001 0.000 0.304 8 F C 2.073 177.921 175.800 0.080 0.000 1.108 8 F CA 0.009 58.062 58.000 0.089 0.000 1.263 8 F CB 0.004 39.022 39.000 0.030 0.000 1.013 8 F HN -0.029 nan 8.300 nan 0.000 0.532 9 T N -2.791 111.852 114.554 0.148 0.000 3.085 9 T HA 0.277 4.625 4.350 -0.002 0.000 0.263 9 T C 1.159 175.918 174.700 0.099 0.000 1.127 9 T CA 0.665 62.826 62.100 0.102 0.000 1.103 9 T CB -0.071 68.829 68.868 0.054 0.000 0.921 9 T HN 0.189 nan 8.240 nan 0.000 0.510 10 G N 0.490 109.357 108.800 0.111 0.000 3.175 10 G HA2 0.565 4.524 3.960 -0.002 0.000 0.255 10 G HA3 0.565 4.524 3.960 -0.002 0.000 0.255 10 G C -1.079 173.916 174.900 0.159 0.000 1.352 10 G CA -0.813 44.356 45.100 0.115 0.000 1.037 10 G HN 0.198 nan 8.290 nan 0.000 0.556 11 V N 0.206 120.199 119.914 0.131 0.000 2.508 11 V HA 0.328 4.447 4.120 -0.002 0.000 0.281 11 V C -0.045 176.115 176.094 0.110 0.000 1.041 11 V CA -0.186 62.184 62.300 0.117 0.000 1.016 11 V CB 0.969 32.833 31.823 0.068 0.000 0.984 11 V HN 0.372 nan 8.190 nan 0.000 0.478 12 V N 7.852 127.851 119.914 0.141 0.000 2.409 12 V HA 0.391 4.510 4.120 -0.002 0.000 0.291 12 V C -2.258 173.871 176.094 0.058 0.000 1.020 12 V CA -1.961 60.440 62.300 0.169 0.000 0.848 12 V CB 1.961 34.011 31.823 0.378 0.000 0.990 12 V HN 0.736 nan 8.190 nan 0.000 0.430 13 P HA 0.385 nan 4.420 nan 0.000 0.271 13 P C -0.803 176.482 177.300 -0.025 0.000 1.218 13 P CA 0.055 63.144 63.100 -0.018 0.000 0.780 13 P CB 0.834 32.531 31.700 -0.003 0.000 0.901 14 I N 2.323 122.846 120.570 -0.079 0.000 2.545 14 I HA 0.399 4.568 4.170 -0.002 0.000 0.292 14 I C -0.212 175.866 176.117 -0.065 0.000 1.040 14 I CA -0.880 60.379 61.300 -0.069 0.000 1.068 14 I CB 1.754 39.677 38.000 -0.128 0.000 1.251 14 I HN 0.044 nan 8.210 nan 0.000 0.424 15 L N 6.185 127.389 121.223 -0.032 0.000 2.365 15 L HA 0.695 5.034 4.340 -0.002 0.000 0.273 15 L C -0.940 175.948 176.870 0.029 0.000 1.000 15 L CA -0.955 53.877 54.840 -0.015 0.000 0.819 15 L CB 2.158 44.212 42.059 -0.008 0.000 1.284 15 L HN 0.237 nan 8.230 nan 0.000 0.418 16 V N 2.030 121.986 119.914 0.071 0.000 2.540 16 V HA 0.511 4.630 4.120 -0.002 0.000 0.302 16 V C -0.588 175.594 176.094 0.146 0.000 1.035 16 V CA -0.642 61.749 62.300 0.152 0.000 0.873 16 V CB 2.116 34.136 31.823 0.328 0.000 0.992 16 V HN 0.644 nan 8.190 nan 0.000 0.428 17 E N 4.351 124.617 120.200 0.110 0.000 2.241 17 E HA 0.527 4.876 4.350 -0.002 0.000 0.263 17 E C -1.342 175.297 176.600 0.065 0.000 0.882 17 E CA -0.444 56.009 56.400 0.089 0.000 0.769 17 E CB 3.156 32.888 29.700 0.053 0.000 1.185 17 E HN 0.624 nan 8.360 nan 0.000 0.415 18 L N 2.339 123.599 121.223 0.061 0.000 2.365 18 L HA 0.506 4.845 4.340 -0.002 0.000 0.273 18 L C -1.146 175.674 176.870 -0.083 0.000 1.000 18 L CA -0.668 54.170 54.840 -0.003 0.000 0.819 18 L CB 1.818 43.888 42.059 0.018 0.000 1.284 18 L HN 0.315 nan 8.230 nan 0.000 0.418 19 D N 3.075 123.383 120.400 -0.153 0.000 2.308 19 D HA 0.671 5.310 4.640 -0.002 0.000 0.242 19 D C -0.517 175.527 176.300 -0.426 0.000 1.059 19 D CA -0.117 53.732 54.000 -0.251 0.000 0.830 19 D CB 1.979 42.691 40.800 -0.146 0.000 1.161 19 D HN 0.707 nan 8.370 nan 0.000 0.494 20 G N 2.035 110.353 108.800 -0.804 0.000 2.524 20 G HA2 0.481 4.440 3.960 -0.002 0.000 0.310 20 G HA3 0.481 4.440 3.960 -0.002 0.000 0.310 20 G C -1.533 172.939 174.900 -0.713 0.000 1.279 20 G CA -0.652 43.783 45.100 -1.108 0.000 0.974 20 G HN 0.442 nan 8.290 nan 0.000 0.484 21 D N 0.936 121.152 120.400 -0.307 0.000 2.575 21 D HA 0.392 5.031 4.640 -0.002 0.000 0.250 21 D C -1.176 175.179 176.300 0.092 0.000 1.279 21 D CA -0.272 53.700 54.000 -0.048 0.000 0.925 21 D CB 1.946 42.723 40.800 -0.040 0.000 1.261 21 D HN 0.153 nan 8.370 nan 0.000 0.567 22 V N 4.690 124.738 119.914 0.223 0.000 2.350 22 V HA 0.298 4.417 4.120 -0.002 0.000 0.285 22 V C 0.280 176.509 176.094 0.226 0.000 1.014 22 V CA -0.794 61.627 62.300 0.203 0.000 0.831 22 V CB 1.103 32.971 31.823 0.076 0.000 1.000 22 V HN 0.663 nan 8.190 nan 0.000 0.433 23 N N 4.062 122.895 118.700 0.221 0.000 2.708 23 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 23 N C 1.192 176.701 175.510 -0.001 0.000 1.097 23 N CA 1.855 55.004 53.050 0.164 0.000 0.710 23 N CB -1.080 37.546 38.487 0.232 0.000 1.032 23 N HN 1.458 nan 8.380 nan 0.000 0.551 24 G N -1.908 106.892 108.800 -0.001 0.000 2.179 24 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.260 24 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.260 24 G C -0.235 174.584 174.900 -0.135 0.000 0.977 24 G CA 0.394 45.440 45.100 -0.090 0.000 0.641 24 G HN 0.678 nan 8.290 nan 0.000 0.533 25 H N 1.634 120.741 119.070 0.061 0.000 2.864 25 H HA 0.286 4.841 4.556 -0.002 0.000 0.281 25 H C 0.445 175.868 175.328 0.158 0.000 1.093 25 H CA 0.221 56.316 56.048 0.079 0.000 1.453 25 H CB 0.649 30.435 29.762 0.039 0.000 1.462 25 H HN 0.241 nan 8.280 nan 0.000 0.480 26 K N 4.359 124.879 120.400 0.199 0.000 2.172 26 K HA 0.323 4.642 4.320 -0.002 0.000 0.276 26 K C -0.223 176.508 176.600 0.219 0.000 1.013 26 K CA -0.484 55.873 56.287 0.117 0.000 0.913 26 K CB 1.383 33.898 32.500 0.025 0.000 1.055 26 K HN 0.439 nan 8.250 nan 0.000 0.461 27 F N -2.239 117.692 119.950 -0.031 0.000 2.668 27 F HA 0.533 5.059 4.527 -0.002 0.000 0.309 27 F C -1.045 174.731 175.800 -0.039 0.000 1.117 27 F CA -0.957 57.017 58.000 -0.044 0.000 0.951 27 F CB 1.386 40.332 39.000 -0.090 0.000 1.323 27 F HN 0.214 nan 8.300 nan 0.000 0.451 28 S N 1.101 116.837 115.700 0.060 0.000 2.536 28 S HA 0.827 5.296 4.470 -0.002 0.000 0.287 28 S C -1.379 173.325 174.600 0.174 0.000 1.101 28 S CA -0.779 57.439 58.200 0.031 0.000 0.950 28 S CB 2.045 65.261 63.200 0.026 0.000 1.056 28 S HN 0.642 nan 8.310 nan 0.000 0.481 29 V N 2.155 122.172 119.914 0.173 0.000 2.588 29 V HA 0.609 4.728 4.120 -0.002 0.000 0.304 29 V C -0.506 175.735 176.094 0.246 0.000 1.042 29 V CA -0.542 61.922 62.300 0.274 0.000 0.877 29 V CB 2.102 34.128 31.823 0.337 0.000 0.996 29 V HN 0.883 nan 8.190 nan 0.000 0.425 30 S N 2.462 118.321 115.700 0.263 0.000 2.473 30 S HA 0.835 5.304 4.470 -0.002 0.000 0.307 30 S C 0.156 174.890 174.600 0.224 0.000 1.094 30 S CA -0.507 57.813 58.200 0.200 0.000 1.070 30 S CB 1.814 65.085 63.200 0.119 0.000 1.019 30 S HN 1.098 nan 8.310 nan 0.000 0.480 31 G N 1.590 110.491 108.800 0.168 0.000 2.519 31 G HA2 0.713 4.672 3.960 -0.002 0.000 0.307 31 G HA3 0.713 4.672 3.960 -0.002 0.000 0.307 31 G C -1.447 173.350 174.900 -0.172 0.000 1.266 31 G CA -0.675 44.357 45.100 -0.114 0.000 0.970 31 G HN 0.588 nan 8.290 nan 0.000 0.481 32 E N -0.512 119.519 120.200 -0.281 0.000 2.340 32 E HA 0.701 5.050 4.350 -0.002 0.000 0.273 32 E C 0.018 176.460 176.600 -0.263 0.000 0.891 32 E CA -0.689 55.587 56.400 -0.206 0.000 0.757 32 E CB 2.681 32.300 29.700 -0.135 0.000 1.231 32 E HN 0.922 nan 8.360 nan 0.000 0.439 33 G N 1.469 110.144 108.800 -0.209 0.000 2.452 33 G HA2 0.281 4.240 3.960 -0.002 0.000 0.224 33 G HA3 0.281 4.240 3.960 -0.002 0.000 0.224 33 G C -1.627 173.160 174.900 -0.189 0.000 1.208 33 G CA -0.512 44.463 45.100 -0.208 0.000 0.946 33 G HN 0.594 nan 8.290 nan 0.000 0.481 34 E N -1.360 118.705 120.200 -0.226 0.000 2.430 34 E HA 0.614 4.963 4.350 -0.002 0.000 0.279 34 E C -0.606 175.766 176.600 -0.381 0.000 1.003 34 E CA -0.849 55.405 56.400 -0.243 0.000 0.801 34 E CB 1.779 31.395 29.700 -0.139 0.000 1.313 34 E HN 1.300 nan 8.360 nan 0.000 0.459 35 G N 0.469 108.943 108.800 -0.543 0.000 2.542 35 G HA2 0.468 4.427 3.960 -0.002 0.000 0.311 35 G HA3 0.468 4.427 3.960 -0.002 0.000 0.311 35 G C -1.568 173.250 174.900 -0.136 0.000 1.298 35 G CA -0.463 44.172 45.100 -0.776 0.000 0.973 35 G HN 0.412 nan 8.290 nan 0.000 0.487 36 D N 1.546 121.990 120.400 0.073 0.000 2.375 36 D HA 0.453 5.092 4.640 -0.002 0.000 0.259 36 D C 1.132 177.626 176.300 0.323 0.000 1.235 36 D CA -0.212 53.948 54.000 0.267 0.000 0.924 36 D CB 1.381 42.361 40.800 0.300 0.000 1.143 36 D HN 0.362 nan 8.370 nan 0.000 0.529 37 A N 2.118 125.187 122.820 0.414 0.000 2.067 37 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 37 A C 1.991 179.645 177.584 0.117 0.000 1.158 37 A CA 1.248 53.469 52.037 0.306 0.000 0.661 37 A CB -0.230 18.933 19.000 0.271 0.000 0.801 37 A HN 0.507 nan 8.150 nan 0.000 0.452 38 T N -1.050 113.502 114.554 -0.004 0.000 2.803 38 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 38 T C 0.903 175.297 174.700 -0.509 0.000 1.052 38 T CA 1.797 63.701 62.100 -0.326 0.000 1.136 38 T CB -0.397 68.142 68.868 -0.548 0.000 0.864 38 T HN 0.700 nan 8.240 nan 0.000 0.467 39 Y N -0.353 120.040 120.300 0.155 0.000 2.531 39 Y HA 0.458 5.006 4.550 -0.002 0.000 0.249 39 Y C 1.655 177.698 175.900 0.239 0.000 1.168 39 Y CA -0.714 57.493 58.100 0.178 0.000 1.226 39 Y CB -0.069 38.511 38.460 0.199 0.000 1.177 39 Y HN 0.186 nan 8.280 nan 0.000 0.527 40 G N 1.540 110.494 108.800 0.257 0.000 2.283 40 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.280 40 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.280 40 G C 0.149 175.163 174.900 0.191 0.000 1.029 40 G CA 0.555 45.791 45.100 0.227 0.000 0.840 40 G HN 0.384 nan 8.290 nan 0.000 0.505 41 K N -0.259 120.225 120.400 0.140 0.000 2.244 41 K HA 0.723 5.042 4.320 -0.002 0.000 0.260 41 K C -0.065 176.405 176.600 -0.217 0.000 0.951 41 K CA -0.937 55.257 56.287 -0.156 0.000 0.826 41 K CB 0.695 33.185 32.500 -0.016 0.000 1.108 41 K HN 0.157 nan 8.250 nan 0.000 0.433 42 L N 3.248 124.263 121.223 -0.346 0.000 2.365 42 L HA 0.470 4.809 4.340 -0.002 0.000 0.273 42 L C -0.508 176.182 176.870 -0.298 0.000 1.000 42 L CA -0.876 53.780 54.840 -0.308 0.000 0.819 42 L CB 2.214 44.135 42.059 -0.230 0.000 1.284 42 L HN 0.753 nan 8.230 nan 0.000 0.418 43 T N 1.455 115.855 114.554 -0.257 0.000 2.864 43 T HA 0.780 5.128 4.350 -0.002 0.000 0.299 43 T C -0.728 173.835 174.700 -0.230 0.000 1.011 43 T CA -0.599 61.374 62.100 -0.213 0.000 0.975 43 T CB 0.951 69.713 68.868 -0.175 0.000 0.962 43 T HN 0.325 nan 8.240 nan 0.000 0.448 44 L N 1.965 123.040 121.223 -0.245 0.000 2.434 44 L HA 0.667 5.006 4.340 -0.002 0.000 0.260 44 L C -0.512 176.088 176.870 -0.449 0.000 0.983 44 L CA -1.038 53.556 54.840 -0.411 0.000 0.820 44 L CB 2.882 44.618 42.059 -0.539 0.000 1.361 44 L HN 0.598 nan 8.230 nan 0.000 0.410 45 K N 1.941 122.028 120.400 -0.523 0.000 2.323 45 K HA 0.633 4.952 4.320 -0.002 0.000 0.259 45 K C -1.763 174.541 176.600 -0.493 0.000 0.947 45 K CA -0.380 55.686 56.287 -0.369 0.000 0.819 45 K CB 1.095 33.485 32.500 -0.184 0.000 1.109 45 K HN 0.334 nan 8.250 nan 0.000 0.429 46 F N 4.678 124.582 119.950 -0.077 0.000 2.469 46 F HA 0.517 5.043 4.527 -0.001 0.000 0.332 46 F C 0.048 175.863 175.800 0.025 0.000 1.103 46 F CA -0.877 57.117 58.000 -0.011 0.000 0.979 46 F CB 1.427 40.424 39.000 -0.006 0.000 1.137 46 F HN 0.227 nan 8.300 nan 0.000 0.463 47 I N 2.271 123.052 120.570 0.352 0.000 2.545 47 I HA 0.255 4.424 4.170 -0.002 0.000 0.292 47 I C -0.894 175.498 176.117 0.458 0.000 1.040 47 I CA -0.786 60.727 61.300 0.354 0.000 1.068 47 I CB 1.933 40.044 38.000 0.184 0.000 1.251 47 I HN 0.570 nan 8.210 nan 0.000 0.424 48 C N 5.026 124.633 119.300 0.511 0.000 2.442 48 C HA 0.212 4.671 4.460 -0.002 0.000 0.362 48 C C 1.807 176.926 174.990 0.215 0.000 1.242 48 C CA -0.076 59.142 59.018 0.332 0.000 1.741 48 C CB -0.797 27.080 27.740 0.228 0.000 2.378 48 C HN 0.974 nan 8.230 nan 0.000 0.549 49 T N 0.751 115.411 114.554 0.177 0.000 3.100 49 T HA -0.057 4.292 4.350 -0.002 0.000 0.253 49 T C 1.243 176.000 174.700 0.096 0.000 1.118 49 T CA 1.219 63.393 62.100 0.122 0.000 1.058 49 T CB -0.333 68.596 68.868 0.101 0.000 0.953 49 T HN 0.827 nan 8.240 nan 0.000 0.515 50 T N -2.396 112.221 114.554 0.105 0.000 3.040 50 T HA 0.620 4.969 4.350 -0.002 0.000 0.250 50 T C 1.265 176.008 174.700 0.072 0.000 1.058 50 T CA 0.207 62.358 62.100 0.085 0.000 0.988 50 T CB 0.283 69.212 68.868 0.102 0.000 0.993 50 T HN 0.797 nan 8.240 nan 0.000 0.519 51 G N 1.366 110.209 108.800 0.072 0.000 2.217 51 G HA2 0.052 4.011 3.960 -0.002 0.000 0.126 51 G HA3 0.052 4.011 3.960 -0.002 0.000 0.126 51 G C -1.390 173.532 174.900 0.037 0.000 1.293 51 G CA -0.647 44.483 45.100 0.050 0.000 1.219 51 G HN 0.478 nan 8.290 nan 0.000 0.477 52 K N 0.440 120.838 120.400 -0.004 0.000 2.298 52 K HA 0.541 4.860 4.320 -0.002 0.000 0.280 52 K C -0.053 176.468 176.600 -0.133 0.000 1.032 52 K CA -0.557 55.696 56.287 -0.057 0.000 0.958 52 K CB 0.827 33.277 32.500 -0.083 0.000 0.978 52 K HN 0.494 nan 8.250 nan 0.000 0.472 53 L N 7.737 128.822 121.223 -0.231 0.000 2.410 53 L HA 0.178 4.517 4.340 -0.002 0.000 0.273 53 L C -1.762 174.852 176.870 -0.428 0.000 1.144 53 L CA -1.114 53.435 54.840 -0.484 0.000 0.863 53 L CB 0.959 42.510 42.059 -0.848 0.000 1.140 53 L HN 0.672 nan 8.230 nan 0.000 0.463 54 P HA 0.032 nan 4.420 nan 0.000 0.255 54 P C -0.458 176.537 177.300 -0.508 0.000 1.248 54 P CA 0.367 63.219 63.100 -0.414 0.000 0.807 54 P CB 0.151 31.576 31.700 -0.457 0.000 1.150 55 V N -4.790 114.769 119.914 -0.593 0.000 3.102 55 V HA 0.723 4.842 4.120 -0.002 0.000 0.312 55 V C -3.223 172.630 176.094 -0.402 0.000 1.135 55 V CA -3.356 58.586 62.300 -0.598 0.000 1.022 55 V CB 1.540 33.036 31.823 -0.544 0.000 1.056 55 V HN -0.339 nan 8.190 nan 0.000 0.436 56 P HA 0.237 nan 4.420 nan 0.000 0.271 56 P C -0.135 177.130 177.300 -0.058 0.000 1.216 56 P CA 0.147 63.204 63.100 -0.072 0.000 0.771 56 P CB 0.449 32.125 31.700 -0.039 0.000 0.864 57 W N 4.165 125.502 121.300 0.061 0.000 2.321 57 W HA -0.155 4.504 4.660 -0.003 0.000 0.306 57 W C -0.661 175.901 176.519 0.071 0.000 1.217 57 W CA 1.492 58.882 57.345 0.074 0.000 1.257 57 W CB -2.416 27.163 29.460 0.200 0.000 1.145 57 W HN 0.546 nan 8.180 nan 0.000 0.509 58 P HA -0.181 nan 4.420 nan 0.000 0.219 58 P C 1.553 179.058 177.300 0.342 0.000 1.146 58 P CA 2.603 65.905 63.100 0.336 0.000 0.808 58 P CB -0.521 31.367 31.700 0.313 0.000 0.779 59 T N -4.014 110.614 114.554 0.123 0.000 3.113 59 T HA 0.018 4.367 4.350 -0.002 0.000 0.263 59 T C 1.381 176.363 174.700 0.469 0.000 1.143 59 T CA 0.704 62.957 62.100 0.255 0.000 1.090 59 T CB -0.880 68.061 68.868 0.122 0.000 0.922 59 T HN 0.079 nan 8.240 nan 0.000 0.521 60 L N 0.151 121.551 121.223 0.296 0.000 2.616 60 L HA 0.270 4.609 4.340 -0.002 0.000 0.229 60 L C 2.402 179.358 176.870 0.145 0.000 1.110 60 L CA -0.129 54.839 54.840 0.214 0.000 0.884 60 L CB -0.013 42.094 42.059 0.079 0.000 1.115 60 L HN 0.109 nan 8.230 nan 0.000 0.481 61 V N 0.668 120.664 119.914 0.137 0.000 2.282 61 V HA -0.330 3.789 4.120 -0.002 0.000 0.249 61 V C 2.805 178.886 176.094 -0.022 0.000 1.057 61 V CA 2.799 65.044 62.300 -0.092 0.000 1.032 61 V CB -0.926 30.628 31.823 -0.449 0.000 0.645 61 V HN 0.680 nan 8.190 nan 0.000 0.447 62 T N -3.373 111.296 114.554 0.192 0.000 2.915 62 T HA -0.181 4.168 4.350 -0.002 0.000 0.269 62 T C 1.723 176.569 174.700 0.245 0.000 1.071 62 T CA 1.891 64.146 62.100 0.259 0.000 1.132 62 T CB -0.556 68.621 68.868 0.515 0.000 0.878 62 T HN 0.462 nan 8.240 nan 0.000 0.479 63 T N 1.899 116.593 114.554 0.233 0.000 2.812 63 T HA 0.267 4.616 4.350 -0.002 0.000 0.264 63 T C 0.974 175.739 174.700 0.109 0.000 1.042 63 T CA 0.434 62.642 62.100 0.179 0.000 1.140 63 T CB -0.356 68.610 68.868 0.163 0.000 0.870 63 T HN 0.317 nan 8.240 nan 0.000 0.445 69 Q N 0.428 120.151 119.800 -0.128 0.000 2.488 69 Q HA -0.038 4.300 4.340 -0.002 0.000 0.211 69 Q C 2.085 177.748 176.000 -0.561 0.000 0.967 69 Q CA 1.558 57.050 55.803 -0.520 0.000 0.926 69 Q CB 0.090 28.144 28.738 -1.140 0.000 0.992 69 Q HN 1.126 nan 8.270 nan 0.000 0.506 70 C N -1.316 117.800 119.300 -0.306 0.000 2.422 70 C HA -0.027 4.431 4.460 -0.002 0.000 0.286 70 C C 1.607 176.173 174.990 -0.705 0.000 1.412 70 C CA -0.176 58.565 59.018 -0.462 0.000 1.786 70 C CB -1.357 26.072 27.740 -0.519 0.000 1.835 70 C HN 0.259 nan 8.230 nan 0.000 0.533 71 F N 1.974 121.840 119.950 -0.141 0.000 2.765 71 F HA 0.227 4.752 4.527 -0.003 0.000 0.302 71 F C 1.548 177.334 175.800 -0.023 0.000 1.111 71 F CA -0.078 57.897 58.000 -0.041 0.000 1.359 71 F CB -0.443 38.577 39.000 0.032 0.000 1.097 71 F HN 0.028 nan 8.300 nan 0.000 0.577 72 S N 0.923 116.661 115.700 0.063 0.000 2.568 72 S HA 0.063 4.532 4.470 -0.002 0.000 0.282 72 S C 0.557 175.232 174.600 0.125 0.000 1.338 72 S CA -0.547 57.699 58.200 0.077 0.000 1.045 72 S CB 0.522 63.759 63.200 0.062 0.000 0.873 72 S HN 0.257 nan 8.310 nan 0.000 0.516 73 R N 2.087 122.628 120.500 0.068 0.000 2.242 73 R HA 0.142 4.480 4.340 -0.002 0.000 0.334 73 R C -1.488 174.800 176.300 -0.021 0.000 1.071 73 R CA -0.158 55.976 56.100 0.057 0.000 0.922 73 R CB 0.024 30.352 30.300 0.047 0.000 1.023 73 R HN 0.560 nan 8.270 nan 0.000 0.458 74 Y N 6.307 126.580 120.300 -0.046 0.000 2.383 74 Y HA 0.260 4.809 4.550 -0.002 0.000 0.344 74 Y C -1.646 174.188 175.900 -0.110 0.000 0.986 74 Y CA -2.279 55.771 58.100 -0.084 0.000 1.175 74 Y CB 0.971 39.382 38.460 -0.082 0.000 1.152 74 Y HN 0.581 nan 8.280 nan 0.000 0.511 75 P HA -0.072 nan 4.420 nan 0.000 0.266 75 P C 0.562 177.798 177.300 -0.108 0.000 1.193 75 P CA 0.223 63.264 63.100 -0.099 0.000 0.770 75 P CB 0.865 32.460 31.700 -0.175 0.000 0.836 76 D N 1.171 121.565 120.400 -0.010 0.000 2.149 76 D HA -0.268 4.371 4.640 -0.002 0.000 0.194 76 D C 1.529 177.833 176.300 0.007 0.000 1.001 76 D CA 1.417 55.424 54.000 0.012 0.000 0.849 76 D CB -0.191 40.638 40.800 0.049 0.000 0.939 76 D HN 0.579 nan 8.370 nan 0.000 0.449 77 H N -0.696 118.392 119.070 0.031 0.000 2.546 77 H HA 0.017 4.572 4.556 -0.001 0.000 0.277 77 H C 1.032 176.402 175.328 0.070 0.000 1.004 77 H CA 0.614 56.683 56.048 0.035 0.000 1.231 77 H CB -0.308 29.469 29.762 0.025 0.000 1.382 77 H HN 0.330 nan 8.280 nan 0.000 0.580 78 M N 1.515 120.895 119.600 -0.366 0.000 2.484 78 M HA 0.128 4.607 4.480 -0.002 0.000 0.307 78 M C 1.658 177.989 176.300 0.051 0.000 1.149 78 M CA -0.166 55.088 55.300 -0.076 0.000 0.972 78 M CB 0.654 33.138 32.600 -0.194 0.000 1.400 78 M HN 0.170 nan 8.290 nan 0.000 0.508 79 K N 0.838 121.220 120.400 -0.031 0.000 2.280 79 K HA -0.151 4.167 4.320 -0.002 0.000 0.202 79 K C 1.583 178.084 176.600 -0.165 0.000 1.047 79 K CA 1.093 57.340 56.287 -0.067 0.000 0.942 79 K CB -0.247 32.219 32.500 -0.057 0.000 0.739 79 K HN 0.434 nan 8.250 nan 0.000 0.457 80 Q N 0.728 120.393 119.800 -0.224 0.000 2.515 80 Q HA -0.112 4.227 4.340 -0.002 0.000 0.212 80 Q C 0.338 176.030 176.000 -0.514 0.000 0.970 80 Q CA 1.037 56.628 55.803 -0.354 0.000 0.941 80 Q CB -0.185 28.331 28.738 -0.370 0.000 0.998 80 Q HN 0.591 nan 8.270 nan 0.000 0.518 81 H N 0.197 119.170 119.070 -0.161 0.000 2.542 81 H HA 0.192 4.747 4.556 -0.002 0.000 0.283 81 H C -0.497 174.638 175.328 -0.322 0.000 1.059 81 H CA -0.193 55.745 56.048 -0.184 0.000 1.162 81 H CB 0.662 30.274 29.762 -0.249 0.000 1.539 81 H HN 0.220 nan 8.280 nan 0.000 0.543 82 D N 0.960 121.064 120.400 -0.493 0.000 2.500 82 D HA -0.045 4.594 4.640 -0.002 0.000 0.219 82 D C 1.059 177.111 176.300 -0.413 0.000 1.137 82 D CA -0.553 52.936 54.000 -0.852 0.000 0.946 82 D CB -0.354 39.795 40.800 -1.085 0.000 1.022 82 D HN 0.064 nan 8.370 nan 0.000 0.518 83 F N 3.349 123.015 119.950 -0.473 0.000 2.095 83 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 83 F C 1.202 176.768 175.800 -0.390 0.000 1.104 83 F CA 1.538 59.264 58.000 -0.458 0.000 1.232 83 F CB -0.261 38.366 39.000 -0.622 0.000 0.987 83 F HN 0.219 nan 8.300 nan 0.000 0.475 84 F N 1.115 120.892 119.950 -0.288 0.000 2.069 84 F HA -0.183 4.342 4.527 -0.002 0.000 0.298 84 F C 2.416 178.057 175.800 -0.265 0.000 1.113 84 F CA 1.985 59.805 58.000 -0.301 0.000 1.214 84 F CB -1.096 37.839 39.000 -0.107 0.000 0.978 84 F HN -0.121 nan 8.300 nan 0.000 0.474 85 K N 0.136 120.432 120.400 -0.173 0.000 2.217 85 K HA -0.101 4.218 4.320 -0.002 0.000 0.202 85 K C 2.246 178.787 176.600 -0.099 0.000 1.051 85 K CA 1.349 57.513 56.287 -0.205 0.000 0.952 85 K CB -0.392 31.910 32.500 -0.329 0.000 0.736 85 K HN 0.327 nan 8.250 nan 0.000 0.453 86 S N 0.907 116.472 115.700 -0.226 0.000 2.423 86 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 86 S C 2.082 176.562 174.600 -0.199 0.000 1.014 86 S CA 0.915 58.992 58.200 -0.204 0.000 0.965 86 S CB -0.111 62.950 63.200 -0.233 0.000 0.785 86 S HN 0.262 nan 8.310 nan 0.000 0.495 87 A N 0.963 123.607 122.820 -0.294 0.000 2.208 87 A HA 0.397 4.716 4.320 -0.002 0.000 0.209 87 A C 0.971 178.558 177.584 0.004 0.000 1.161 87 A CA 0.179 52.107 52.037 -0.182 0.000 0.782 87 A CB -0.336 18.497 19.000 -0.278 0.000 0.816 87 A HN 0.491 nan 8.150 nan 0.000 0.477 88 M N -0.084 119.561 119.600 0.074 0.000 2.342 88 M HA 0.250 4.729 4.480 -0.002 0.000 0.332 88 M C -1.753 174.596 176.300 0.083 0.000 1.166 88 M CA -2.466 52.943 55.300 0.181 0.000 1.086 88 M CB 0.445 33.301 32.600 0.428 0.000 1.541 88 M HN -0.048 nan 8.290 nan 0.000 0.462 89 P HA 0.032 nan 4.420 nan 0.000 0.245 89 P C 0.347 177.740 177.300 0.154 0.000 1.206 89 P CA 0.805 63.997 63.100 0.152 0.000 0.781 89 P CB 0.329 32.006 31.700 -0.038 0.000 0.994 90 E N 0.579 120.826 120.200 0.078 0.000 2.110 90 E HA 0.136 4.484 4.350 -0.002 0.000 0.193 90 E C 1.423 178.055 176.600 0.053 0.000 0.988 90 E CA 1.351 57.785 56.400 0.058 0.000 0.804 90 E CB -0.729 28.995 29.700 0.040 0.000 0.745 90 E HN 0.345 nan 8.360 nan 0.000 0.458 91 G N -0.698 108.134 108.800 0.053 0.000 2.526 91 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.250 91 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.250 91 G C -1.171 173.775 174.900 0.077 0.000 1.289 91 G CA -0.539 44.550 45.100 -0.018 0.000 0.947 91 G HN 0.287 nan 8.290 nan 0.000 0.517 92 Y N -3.007 117.351 120.300 0.096 0.000 2.588 92 Y HA 0.761 5.310 4.550 -0.000 0.000 0.343 92 Y C -0.108 175.877 175.900 0.142 0.000 1.065 92 Y CA -1.591 56.597 58.100 0.147 0.000 1.038 92 Y CB 1.053 39.664 38.460 0.252 0.000 1.297 92 Y HN 0.743 nan 8.280 nan 0.000 0.467 93 V N 2.645 122.778 119.914 0.365 0.000 2.509 93 V HA 0.351 4.470 4.120 -0.002 0.000 0.284 93 V C -0.422 175.882 176.094 0.349 0.000 1.047 93 V CA -0.473 61.987 62.300 0.267 0.000 0.952 93 V CB 1.224 33.145 31.823 0.163 0.000 0.988 93 V HN 0.842 nan 8.190 nan 0.000 0.469 94 Q N 3.499 123.483 119.800 0.307 0.000 2.327 94 Q HA 0.492 4.831 4.340 -0.002 0.000 0.270 94 Q C -0.991 175.103 176.000 0.156 0.000 1.022 94 Q CA -0.477 55.487 55.803 0.269 0.000 0.773 94 Q CB 1.584 30.542 28.738 0.366 0.000 1.251 94 Q HN 0.821 nan 8.270 nan 0.000 0.457 95 E N 3.197 123.452 120.200 0.091 0.000 2.199 95 E HA 0.558 4.907 4.350 -0.002 0.000 0.269 95 E C -1.043 175.564 176.600 0.011 0.000 0.899 95 E CA -0.782 55.647 56.400 0.049 0.000 0.772 95 E CB 2.056 31.768 29.700 0.020 0.000 1.155 95 E HN 0.417 nan 8.360 nan 0.000 0.408 96 R N 1.042 121.560 120.500 0.030 0.000 2.771 96 R HA 0.500 4.839 4.340 -0.002 0.000 0.274 96 R C -1.071 175.239 176.300 0.018 0.000 0.987 96 R CA -0.866 55.236 56.100 0.003 0.000 0.908 96 R CB 2.407 32.731 30.300 0.041 0.000 1.213 96 R HN 0.386 nan 8.270 nan 0.000 0.468 97 T N 2.807 117.364 114.554 0.005 0.000 2.770 97 T HA 0.484 4.833 4.350 -0.002 0.000 0.283 97 T C 0.002 174.624 174.700 -0.130 0.000 0.988 97 T CA -0.444 61.659 62.100 0.005 0.000 0.957 97 T CB 0.620 69.526 68.868 0.064 0.000 0.930 97 T HN 0.303 nan 8.240 nan 0.000 0.443 98 I N 2.830 123.282 120.570 -0.197 0.000 2.354 98 I HA 0.305 4.474 4.170 -0.002 0.000 0.286 98 I C 0.109 175.952 176.117 -0.457 0.000 1.007 98 I CA -0.560 60.432 61.300 -0.512 0.000 1.167 98 I CB 1.435 39.033 38.000 -0.670 0.000 1.320 98 I HN 0.481 nan 8.210 nan 0.000 0.458 99 S N 6.452 121.888 115.700 -0.440 0.000 2.461 99 S HA 0.480 4.949 4.470 -0.002 0.000 0.322 99 S C -0.389 174.001 174.600 -0.350 0.000 1.063 99 S CA -0.491 57.538 58.200 -0.286 0.000 1.120 99 S CB 0.152 63.249 63.200 -0.171 0.000 0.968 99 S HN 0.257 nan 8.310 nan 0.000 0.467 100 F N 2.981 122.848 119.950 -0.138 0.000 2.444 100 F HA 0.258 4.784 4.527 -0.002 0.000 0.360 100 F C 0.968 176.720 175.800 -0.079 0.000 1.106 100 F CA -0.591 57.364 58.000 -0.075 0.000 1.170 100 F CB 0.559 39.539 39.000 -0.033 0.000 1.113 100 F HN 0.376 nan 8.300 nan 0.000 0.521 101 K N 3.848 124.298 120.400 0.084 0.000 2.484 101 K HA -0.077 4.242 4.320 -0.002 0.000 0.280 101 K C 0.082 176.706 176.600 0.040 0.000 1.013 101 K CA 0.287 56.593 56.287 0.031 0.000 1.029 101 K CB 0.209 32.720 32.500 0.019 0.000 0.902 101 K HN 0.723 nan 8.250 nan 0.000 0.481 102 D N 1.677 122.079 120.400 0.003 0.000 3.012 102 D HA -0.202 4.437 4.640 -0.002 0.000 0.222 102 D C -0.502 175.789 176.300 -0.014 0.000 1.167 102 D CA 1.443 55.440 54.000 -0.005 0.000 0.854 102 D CB -0.524 40.280 40.800 0.006 0.000 1.107 102 D HN 0.727 nan 8.370 nan 0.000 0.421 103 D N -2.247 118.133 120.400 -0.034 0.000 3.236 103 D HA 0.542 5.180 4.640 -0.002 0.000 0.325 103 D C 0.677 176.803 176.300 -0.290 0.000 1.352 103 D CA 0.266 54.203 54.000 -0.105 0.000 0.979 103 D CB 0.506 41.298 40.800 -0.014 0.000 1.410 103 D HN 0.010 nan 8.370 nan 0.000 0.588 104 G N -0.773 107.553 108.800 -0.790 0.000 2.508 104 G HA2 0.494 4.453 3.960 -0.002 0.000 0.278 104 G HA3 0.494 4.453 3.960 -0.002 0.000 0.278 104 G C -0.502 173.927 174.900 -0.785 0.000 1.389 104 G CA -0.258 44.087 45.100 -1.258 0.000 1.050 104 G HN 0.655 nan 8.290 nan 0.000 0.522 105 N N -2.835 115.558 118.700 -0.512 0.000 2.242 105 N HA 0.465 5.204 4.740 -0.002 0.000 0.292 105 N C -1.825 173.932 175.510 0.412 0.000 1.125 105 N CA -0.839 52.224 53.050 0.022 0.000 0.783 105 N CB 1.620 40.093 38.487 -0.023 0.000 1.558 105 N HN 0.318 nan 8.380 nan 0.000 0.472 106 Y N 0.221 120.750 120.300 0.381 0.000 2.342 106 Y HA 0.469 5.018 4.550 -0.001 0.000 0.334 106 Y C 0.103 176.078 175.900 0.125 0.000 1.067 106 Y CA -1.010 57.266 58.100 0.292 0.000 1.128 106 Y CB 1.384 40.025 38.460 0.301 0.000 1.200 106 Y HN 0.393 nan 8.280 nan 0.000 0.464 107 K N 2.033 122.594 120.400 0.268 0.000 2.274 107 K HA 0.569 4.888 4.320 -0.002 0.000 0.262 107 K C -0.504 176.167 176.600 0.119 0.000 0.961 107 K CA -0.702 55.675 56.287 0.150 0.000 0.833 107 K CB 1.672 34.236 32.500 0.107 0.000 1.102 107 K HN 0.752 nan 8.250 nan 0.000 0.436 108 T N -0.063 114.550 114.554 0.098 0.000 2.893 108 T HA 0.527 4.876 4.350 -0.002 0.000 0.291 108 T C -0.624 174.116 174.700 0.067 0.000 1.028 108 T CA -1.040 61.106 62.100 0.076 0.000 0.995 108 T CB 1.962 70.888 68.868 0.096 0.000 1.051 108 T HN 0.576 nan 8.240 nan 0.000 0.470 109 R N 1.071 121.605 120.500 0.056 0.000 2.538 109 R HA 0.713 5.051 4.340 -0.002 0.000 0.292 109 R C -1.615 174.722 176.300 0.062 0.000 1.008 109 R CA -0.633 55.504 56.100 0.061 0.000 0.896 109 R CB 1.625 31.954 30.300 0.047 0.000 1.187 109 R HN 1.022 nan 8.270 nan 0.000 0.440 110 A N 3.534 126.406 122.820 0.087 0.000 2.454 110 A HA 0.529 4.848 4.320 -0.002 0.000 0.302 110 A C -1.280 176.353 177.584 0.083 0.000 1.079 110 A CA -0.760 51.326 52.037 0.083 0.000 0.731 110 A CB 1.808 20.872 19.000 0.108 0.000 1.299 110 A HN 0.764 nan 8.150 nan 0.000 0.413 111 E N 0.802 121.027 120.200 0.042 0.000 2.165 111 E HA 0.501 4.850 4.350 -0.002 0.000 0.266 111 E C -1.388 175.174 176.600 -0.064 0.000 0.889 111 E CA -0.653 55.751 56.400 0.006 0.000 0.756 111 E CB 2.201 31.907 29.700 0.010 0.000 1.131 111 E HN 0.342 nan 8.360 nan 0.000 0.411 112 V N 4.497 124.290 119.914 -0.202 0.000 2.378 112 V HA 0.427 4.546 4.120 -0.002 0.000 0.288 112 V C -0.156 175.722 176.094 -0.361 0.000 1.016 112 V CA -0.539 61.559 62.300 -0.338 0.000 0.840 112 V CB 0.867 32.321 31.823 -0.614 0.000 0.994 112 V HN 0.679 nan 8.190 nan 0.000 0.431 113 K N 3.430 123.696 120.400 -0.223 0.000 2.607 113 K HA 0.580 4.899 4.320 -0.002 0.000 0.287 113 K C -1.605 174.912 176.600 -0.139 0.000 0.996 113 K CA -0.912 55.300 56.287 -0.125 0.000 0.876 113 K CB 1.479 33.953 32.500 -0.043 0.000 1.496 113 K HN 0.206 nan 8.250 nan 0.000 0.415 114 F N 1.490 121.418 119.950 -0.036 0.000 2.412 114 F HA 0.222 4.747 4.527 -0.004 0.000 0.348 114 F C 0.395 176.180 175.800 -0.025 0.000 1.102 114 F CA 0.154 58.134 58.000 -0.033 0.000 1.196 114 F CB 1.058 40.023 39.000 -0.057 0.000 1.144 114 F HN 0.319 nan 8.300 nan 0.000 0.541 115 E N 2.902 123.187 120.200 0.141 0.000 2.149 115 E HA 0.362 4.711 4.350 -0.002 0.000 0.255 115 E C 0.684 177.350 176.600 0.110 0.000 0.888 115 E CA -0.002 56.453 56.400 0.092 0.000 0.742 115 E CB 1.145 30.870 29.700 0.041 0.000 1.164 115 E HN 0.817 nan 8.360 nan 0.000 0.422 116 G N 4.581 113.439 108.800 0.097 0.000 2.583 116 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.292 116 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.292 116 G C 0.311 175.287 174.900 0.127 0.000 1.203 116 G CA 0.324 45.468 45.100 0.073 0.000 0.987 116 G HN 0.533 nan 8.290 nan 0.000 0.554 117 D N 1.448 121.913 120.400 0.108 0.000 2.358 117 D HA 0.288 4.927 4.640 -0.002 0.000 0.224 117 D C 0.619 177.088 176.300 0.282 0.000 1.123 117 D CA 0.783 54.873 54.000 0.150 0.000 0.833 117 D CB 0.225 41.049 40.800 0.040 0.000 0.946 117 D HN 0.294 nan 8.370 nan 0.000 0.505 118 T N 1.426 116.120 114.554 0.235 0.000 2.794 118 T HA 0.230 4.579 4.350 -0.002 0.000 0.280 118 T C -0.097 174.552 174.700 -0.085 0.000 0.987 118 T CA -0.612 61.543 62.100 0.092 0.000 0.993 118 T CB 2.076 70.968 68.868 0.039 0.000 0.939 118 T HN -0.066 nan 8.240 nan 0.000 0.449 119 L N 5.497 126.558 121.223 -0.270 0.000 2.281 119 L HA 0.501 4.840 4.340 -0.002 0.000 0.285 119 L C -0.865 175.900 176.870 -0.175 0.000 1.074 119 L CA -0.120 54.421 54.840 -0.499 0.000 0.817 119 L CB 0.441 42.284 42.059 -0.359 0.000 1.168 119 L HN 0.392 nan 8.230 nan 0.000 0.434 120 V N 5.414 125.226 119.914 -0.169 0.000 2.459 120 V HA 0.387 4.506 4.120 -0.002 0.000 0.295 120 V C -0.092 175.969 176.094 -0.055 0.000 1.029 120 V CA -0.861 61.397 62.300 -0.069 0.000 0.874 120 V CB 1.936 33.730 31.823 -0.047 0.000 0.985 120 V HN 0.790 nan 8.190 nan 0.000 0.438 121 N N 4.102 122.804 118.700 0.003 0.000 2.479 121 N HA 0.391 5.130 4.740 -0.002 0.000 0.261 121 N C -0.686 174.848 175.510 0.041 0.000 0.979 121 N CA -0.472 52.593 53.050 0.025 0.000 0.930 121 N CB 1.041 39.575 38.487 0.078 0.000 1.172 121 N HN 0.590 nan 8.380 nan 0.000 0.499 122 R N 3.453 123.967 120.500 0.024 0.000 2.295 122 R HA 0.553 4.892 4.340 -0.002 0.000 0.324 122 R C -0.620 175.698 176.300 0.030 0.000 0.968 122 R CA -0.634 55.482 56.100 0.026 0.000 0.837 122 R CB 1.101 31.409 30.300 0.013 0.000 1.133 122 R HN 0.526 nan 8.270 nan 0.000 0.450 123 I N 1.630 122.216 120.570 0.026 0.000 2.582 123 I HA 0.277 4.446 4.170 -0.002 0.000 0.292 123 I C -0.457 175.650 176.117 -0.017 0.000 1.066 123 I CA -0.676 60.636 61.300 0.020 0.000 1.053 123 I CB 2.483 40.502 38.000 0.032 0.000 1.241 123 I HN 0.383 nan 8.210 nan 0.000 0.421 124 E N 5.614 125.804 120.200 -0.018 0.000 2.151 124 E HA 0.628 4.977 4.350 -0.002 0.000 0.275 124 E C -1.242 175.328 176.600 -0.051 0.000 0.936 124 E CA -0.649 55.721 56.400 -0.049 0.000 0.777 124 E CB 2.600 32.282 29.700 -0.031 0.000 1.108 124 E HN 0.403 nan 8.360 nan 0.000 0.401 125 L N 3.136 124.292 121.223 -0.112 0.000 2.356 125 L HA 0.572 4.911 4.340 -0.002 0.000 0.277 125 L C -1.338 175.472 176.870 -0.101 0.000 0.996 125 L CA -0.830 53.945 54.840 -0.110 0.000 0.822 125 L CB 1.047 42.994 42.059 -0.187 0.000 1.256 125 L HN 0.281 nan 8.230 nan 0.000 0.413 126 K N 3.264 123.663 120.400 -0.002 0.000 2.413 126 K HA 0.736 5.055 4.320 -0.002 0.000 0.257 126 K C -0.734 175.983 176.600 0.195 0.000 0.946 126 K CA -0.342 55.980 56.287 0.058 0.000 0.823 126 K CB 2.021 34.558 32.500 0.062 0.000 1.109 126 K HN 0.656 nan 8.250 nan 0.000 0.427 127 G N 4.568 113.529 108.800 0.268 0.000 2.470 127 G HA2 0.684 4.643 3.960 -0.002 0.000 0.320 127 G HA3 0.684 4.643 3.960 -0.002 0.000 0.320 127 G C -0.854 174.343 174.900 0.495 0.000 1.245 127 G CA -0.779 44.675 45.100 0.590 0.000 0.935 127 G HN 0.712 nan 8.290 nan 0.000 0.476 128 I N -1.317 119.518 120.570 0.441 0.000 2.969 128 I HA 0.651 4.819 4.170 -0.002 0.000 0.307 128 I C -0.434 175.699 176.117 0.027 0.000 1.149 128 I CA -1.008 60.430 61.300 0.229 0.000 1.008 128 I CB 2.656 40.726 38.000 0.117 0.000 1.232 128 I HN 0.461 nan 8.210 nan 0.000 0.435 129 D N 1.609 122.022 120.400 0.021 0.000 2.945 129 D HA -0.189 4.450 4.640 -0.002 0.000 0.225 129 D C -0.589 175.595 176.300 -0.194 0.000 1.158 129 D CA 1.084 55.035 54.000 -0.082 0.000 0.805 129 D CB -1.013 39.715 40.800 -0.119 0.000 1.098 129 D HN 0.428 nan 8.370 nan 0.000 0.426 130 F N 0.904 120.869 119.950 0.025 0.000 2.418 130 F HA 0.201 4.727 4.527 -0.002 0.000 0.341 130 F C 1.660 177.453 175.800 -0.012 0.000 1.120 130 F CA -0.004 57.989 58.000 -0.011 0.000 1.232 130 F CB 0.659 39.642 39.000 -0.029 0.000 1.175 130 F HN -0.404 nan 8.300 nan 0.000 0.569 131 K N 2.534 123.015 120.400 0.134 0.000 2.276 131 K HA 0.049 4.368 4.320 -0.002 0.000 0.283 131 K C 0.823 177.466 176.600 0.071 0.000 1.044 131 K CA -0.432 55.898 56.287 0.071 0.000 0.944 131 K CB 0.874 33.395 32.500 0.035 0.000 1.012 131 K HN 0.543 nan 8.250 nan 0.000 0.472 132 E N 1.392 121.625 120.200 0.056 0.000 2.160 132 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 132 E C 0.260 176.866 176.600 0.011 0.000 0.991 132 E CA 1.514 57.940 56.400 0.044 0.000 0.810 132 E CB 0.082 29.810 29.700 0.047 0.000 0.742 132 E HN 0.535 nan 8.360 nan 0.000 0.466 133 D N -0.441 119.963 120.400 0.008 0.000 2.804 133 D HA 0.196 4.835 4.640 -0.002 0.000 0.308 133 D C 0.205 176.500 176.300 -0.008 0.000 1.371 133 D CA -0.050 53.946 54.000 -0.006 0.000 0.823 133 D CB 0.118 40.919 40.800 0.002 0.000 1.126 133 D HN 0.041 nan 8.370 nan 0.000 0.467 134 G N -0.333 108.463 108.800 -0.007 0.000 2.553 134 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.278 134 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.278 134 G C 1.100 175.976 174.900 -0.040 0.000 1.349 134 G CA -0.398 44.697 45.100 -0.007 0.000 1.037 134 G HN 0.146 nan 8.290 nan 0.000 0.508 135 N N -0.916 117.762 118.700 -0.037 0.000 2.396 135 N HA -0.068 4.671 4.740 -0.002 0.000 0.180 135 N C 2.010 177.428 175.510 -0.153 0.000 1.028 135 N CA 0.623 53.637 53.050 -0.060 0.000 0.893 135 N CB 0.028 38.506 38.487 -0.016 0.000 0.967 135 N HN 0.354 nan 8.380 nan 0.000 0.440 136 I N 0.543 120.982 120.570 -0.219 0.000 2.368 136 I HA -0.060 4.109 4.170 -0.002 0.000 0.238 136 I C 2.113 177.926 176.117 -0.507 0.000 1.076 136 I CA 0.574 61.626 61.300 -0.413 0.000 1.397 136 I CB -0.357 37.300 38.000 -0.573 0.000 1.141 136 I HN -0.064 nan 8.210 nan 0.000 0.430 137 L N 0.323 121.317 121.223 -0.381 0.000 2.291 137 L HA -0.024 4.315 4.340 -0.002 0.000 0.214 137 L C 2.151 178.821 176.870 -0.332 0.000 1.120 137 L CA 1.027 55.624 54.840 -0.406 0.000 0.799 137 L CB -0.836 41.097 42.059 -0.209 0.000 0.925 137 L HN 0.399 nan 8.230 nan 0.000 0.446 138 G N -2.660 106.014 108.800 -0.210 0.000 2.985 138 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.209 138 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.209 138 G C 0.303 175.190 174.900 -0.022 0.000 1.165 138 G CA -0.277 44.772 45.100 -0.085 0.000 0.776 138 G HN 0.535 nan 8.290 nan 0.000 0.541 139 H N -0.303 118.700 119.070 -0.112 0.000 2.672 139 H HA -0.115 4.440 4.556 -0.002 0.000 0.325 139 H C 0.674 175.971 175.328 -0.053 0.000 1.158 139 H CA 1.292 57.282 56.048 -0.098 0.000 1.134 139 H CB -1.183 28.517 29.762 -0.102 0.000 1.553 139 H HN 0.498 nan 8.280 nan 0.000 0.419 140 K N 0.608 121.018 120.400 0.018 0.000 2.373 140 K HA 0.279 4.598 4.320 -0.002 0.000 0.202 140 K C 0.736 177.358 176.600 0.038 0.000 1.025 140 K CA -0.025 56.279 56.287 0.028 0.000 1.115 140 K CB 1.102 33.608 32.500 0.011 0.000 0.858 140 K HN 0.156 nan 8.250 nan 0.000 0.525 141 L N 1.992 123.237 121.223 0.038 0.000 2.307 141 L HA 0.238 4.576 4.340 -0.002 0.000 0.282 141 L C 0.392 177.327 176.870 0.109 0.000 1.051 141 L CA -0.620 54.256 54.840 0.061 0.000 0.804 141 L CB 1.052 43.119 42.059 0.013 0.000 1.197 141 L HN 0.085 nan 8.230 nan 0.000 0.431 142 E N 0.996 121.267 120.200 0.118 0.000 2.408 142 E HA -0.058 4.290 4.350 -0.002 0.000 0.259 142 E C -1.004 175.723 176.600 0.213 0.000 1.110 142 E CA -0.125 56.363 56.400 0.148 0.000 0.929 142 E CB 0.661 30.432 29.700 0.118 0.000 0.971 142 E HN 0.342 nan 8.360 nan 0.000 0.438 143 Y N 4.085 124.440 120.300 0.091 0.000 2.636 143 Y HA 0.116 4.665 4.550 -0.002 0.000 0.334 143 Y C -0.853 175.116 175.900 0.114 0.000 1.286 143 Y CA -0.356 57.808 58.100 0.106 0.000 1.688 143 Y CB -0.901 37.601 38.460 0.069 0.000 1.662 143 Y HN 0.490 nan 8.280 nan 0.000 0.465 144 N N 1.688 120.388 118.700 0.000 0.000 3.179 144 N HA 0.444 5.183 4.740 -0.002 0.000 0.250 144 N C -2.237 173.374 175.510 0.168 0.000 1.507 144 N CA -0.976 52.083 53.050 0.015 0.000 0.883 144 N CB 1.248 39.769 38.487 0.057 0.000 1.435 144 N HN 0.128 nan 8.380 nan 0.000 0.532 145 F N 0.113 120.061 119.950 -0.004 0.000 2.651 145 F HA 0.464 4.990 4.527 -0.001 0.000 0.329 145 F C -1.387 174.428 175.800 0.025 0.000 1.186 145 F CA -0.628 57.396 58.000 0.040 0.000 1.046 145 F CB 1.422 40.441 39.000 0.030 0.000 1.296 145 F HN 0.413 nan 8.300 nan 0.000 0.497 146 N N 2.768 121.291 118.700 -0.294 0.000 2.467 146 N HA 0.239 4.978 4.740 -0.002 0.000 0.262 146 N C -0.520 174.961 175.510 -0.049 0.000 1.234 146 N CA -0.124 52.840 53.050 -0.143 0.000 0.952 146 N CB 1.387 39.756 38.487 -0.197 0.000 1.158 146 N HN 0.494 nan 8.380 nan 0.000 0.463 147 S N -0.527 115.181 115.700 0.013 0.000 2.580 147 S HA 0.667 5.136 4.470 -0.002 0.000 0.274 147 S C 0.678 175.271 174.600 -0.011 0.000 1.329 147 S CA -0.477 57.748 58.200 0.043 0.000 1.036 147 S CB 1.169 64.395 63.200 0.043 0.000 0.919 147 S HN 0.720 nan 8.310 nan 0.000 0.515 148 G N 1.791 110.585 108.800 -0.009 0.000 2.550 148 G HA2 0.467 4.426 3.960 -0.002 0.000 0.293 148 G HA3 0.467 4.426 3.960 -0.002 0.000 0.293 148 G C -2.020 172.813 174.900 -0.111 0.000 1.402 148 G CA -0.828 44.238 45.100 -0.058 0.000 0.784 148 G HN 0.525 nan 8.290 nan 0.000 0.482 149 N N -0.999 117.583 118.700 -0.196 0.000 2.319 149 N HA 0.639 5.378 4.740 -0.002 0.000 0.305 149 N C -0.969 174.216 175.510 -0.542 0.000 1.103 149 N CA -0.430 52.384 53.050 -0.394 0.000 0.815 149 N CB 2.393 40.450 38.487 -0.716 0.000 1.288 149 N HN 0.289 nan 8.380 nan 0.000 0.493 150 V N 2.656 122.211 119.914 -0.600 0.000 2.350 150 V HA 0.311 4.430 4.120 -0.002 0.000 0.285 150 V C -1.042 174.807 176.094 -0.407 0.000 1.014 150 V CA -0.631 61.311 62.300 -0.597 0.000 0.831 150 V CB 0.028 31.443 31.823 -0.680 0.000 1.000 150 V HN 0.491 nan 8.190 nan 0.000 0.433 151 Y N 5.238 125.569 120.300 0.053 0.000 2.350 151 Y HA 0.558 5.107 4.550 -0.002 0.000 0.340 151 Y C 0.391 176.307 175.900 0.026 0.000 1.006 151 Y CA -0.430 57.704 58.100 0.055 0.000 1.166 151 Y CB 0.953 39.452 38.460 0.065 0.000 1.168 151 Y HN 0.445 nan 8.280 nan 0.000 0.502 152 I N 3.858 124.431 120.570 0.004 0.000 2.412 152 I HA 0.471 4.640 4.170 -0.002 0.000 0.296 152 I C -0.109 175.984 176.117 -0.041 0.000 0.987 152 I CA -0.554 60.695 61.300 -0.085 0.000 1.180 152 I CB 1.799 39.608 38.000 -0.318 0.000 1.340 152 I HN 0.610 nan 8.210 nan 0.000 0.455 153 T N 2.026 116.581 114.554 0.001 0.000 2.906 153 T HA 0.780 5.129 4.350 -0.002 0.000 0.295 153 T C -0.377 174.310 174.700 -0.021 0.000 1.075 153 T CA -0.907 61.206 62.100 0.022 0.000 1.005 153 T CB 1.840 70.736 68.868 0.046 0.000 1.136 153 T HN 0.629 nan 8.240 nan 0.000 0.498 154 A N 0.971 123.789 122.820 -0.003 0.000 2.351 154 A HA 0.556 4.875 4.320 -0.002 0.000 0.257 154 A C 0.032 177.586 177.584 -0.051 0.000 1.087 154 A CA -0.382 51.628 52.037 -0.046 0.000 0.798 154 A CB 0.083 19.080 19.000 -0.005 0.000 1.033 154 A HN 0.874 nan 8.150 nan 0.000 0.488 155 D N 0.958 121.303 120.400 -0.091 0.000 2.441 155 D HA 0.224 4.863 4.640 -0.002 0.000 0.287 155 D C 0.776 177.045 176.300 -0.051 0.000 1.198 155 D CA -0.266 53.695 54.000 -0.064 0.000 0.894 155 D CB 0.283 41.028 40.800 -0.091 0.000 1.070 155 D HN 0.529 nan 8.370 nan 0.000 0.499 156 K N 0.602 120.988 120.400 -0.024 0.000 2.103 156 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 156 K C 1.655 178.252 176.600 -0.005 0.000 1.048 156 K CA 0.823 57.104 56.287 -0.011 0.000 0.930 156 K CB 0.236 32.737 32.500 0.001 0.000 0.716 156 K HN 0.413 nan 8.250 nan 0.000 0.444 157 Q N 0.997 120.796 119.800 -0.002 0.000 2.226 157 Q HA -0.122 4.217 4.340 -0.002 0.000 0.204 157 Q C 0.907 176.909 176.000 0.004 0.000 0.975 157 Q CA 1.227 57.033 55.803 0.004 0.000 0.866 157 Q CB 0.308 29.050 28.738 0.007 0.000 0.915 157 Q HN 0.156 nan 8.270 nan 0.000 0.440 158 K N 0.183 120.579 120.400 -0.007 0.000 2.397 158 K HA 0.042 4.360 4.320 -0.002 0.000 0.202 158 K C 0.090 176.689 176.600 -0.001 0.000 1.022 158 K CA -0.028 56.256 56.287 -0.005 0.000 1.141 158 K CB 0.321 32.810 32.500 -0.018 0.000 0.857 158 K HN 0.122 nan 8.250 nan 0.000 0.514 159 N N 0.956 119.656 118.700 0.000 0.000 2.721 159 N HA -0.180 4.559 4.740 -0.002 0.000 0.249 159 N C -0.370 175.151 175.510 0.018 0.000 1.072 159 N CA 1.079 54.144 53.050 0.026 0.000 0.710 159 N CB -0.905 37.617 38.487 0.058 0.000 0.993 159 N HN 0.514 nan 8.380 nan 0.000 0.547 160 G N -1.161 107.560 108.800 -0.130 0.000 2.896 160 G HA2 0.722 4.680 3.960 -0.002 0.000 0.247 160 G HA3 0.722 4.680 3.960 -0.002 0.000 0.247 160 G C -0.701 173.846 174.900 -0.588 0.000 1.187 160 G CA -0.231 44.601 45.100 -0.446 0.000 0.837 160 G HN 0.660 nan 8.290 nan 0.000 0.559 161 I N -2.852 117.292 120.570 -0.710 0.000 3.095 161 I HA 0.816 4.985 4.170 -0.002 0.000 0.310 161 I C -1.301 174.637 176.117 -0.298 0.000 1.196 161 I CA -1.187 59.810 61.300 -0.505 0.000 0.985 161 I CB 2.620 40.224 38.000 -0.660 0.000 1.250 161 I HN 0.342 nan 8.210 nan 0.000 0.446 162 K N 2.181 122.486 120.400 -0.158 0.000 2.395 162 K HA 0.918 5.237 4.320 -0.002 0.000 0.247 162 K C -1.223 175.389 176.600 0.020 0.000 0.973 162 K CA -1.000 55.243 56.287 -0.073 0.000 0.828 162 K CB 2.480 34.992 32.500 0.022 0.000 1.272 162 K HN 0.861 nan 8.250 nan 0.000 0.439 163 A N 1.672 124.546 122.820 0.090 0.000 2.539 163 A HA 0.661 4.980 4.320 -0.002 0.000 0.296 163 A C -1.563 176.224 177.584 0.339 0.000 1.073 163 A CA -0.842 51.336 52.037 0.236 0.000 0.700 163 A CB 1.193 20.372 19.000 0.298 0.000 1.296 163 A HN 0.812 nan 8.150 nan 0.000 0.405 164 N N -0.083 118.869 118.700 0.421 0.000 2.310 164 N HA 0.819 5.557 4.740 -0.002 0.000 0.292 164 N C -1.184 174.649 175.510 0.539 0.000 1.049 164 N CA -0.296 52.974 53.050 0.367 0.000 0.849 164 N CB 2.101 40.736 38.487 0.247 0.000 1.532 164 N HN 0.706 nan 8.380 nan 0.000 0.479 165 F N -1.500 118.558 119.950 0.180 0.000 2.770 165 F HA 0.546 5.071 4.527 -0.002 0.000 0.313 165 F C -1.650 174.192 175.800 0.069 0.000 1.154 165 F CA -1.148 56.934 58.000 0.136 0.000 0.923 165 F CB 1.341 40.376 39.000 0.058 0.000 1.301 165 F HN 0.009 nan 8.300 nan 0.000 0.449 166 K N 2.817 123.325 120.400 0.179 0.000 2.425 166 K HA 0.529 4.848 4.320 -0.002 0.000 0.259 166 K C -1.216 175.388 176.600 0.006 0.000 0.978 166 K CA -0.706 55.600 56.287 0.032 0.000 0.883 166 K CB 1.711 34.222 32.500 0.018 0.000 1.110 166 K HN 0.436 nan 8.250 nan 0.000 0.436 167 I N 3.181 123.701 120.570 -0.083 0.000 2.428 167 I HA 0.228 4.397 4.170 -0.002 0.000 0.289 167 I C 0.408 176.343 176.117 -0.303 0.000 1.019 167 I CA -0.455 60.708 61.300 -0.228 0.000 1.351 167 I CB 1.003 38.823 38.000 -0.300 0.000 1.412 167 I HN 0.429 nan 8.210 nan 0.000 0.513 168 R N 5.597 125.892 120.500 -0.341 0.000 2.275 168 R HA 0.334 4.673 4.340 -0.002 0.000 0.326 168 R C -0.692 175.439 176.300 -0.282 0.000 0.973 168 R CA -0.729 55.230 56.100 -0.235 0.000 0.854 168 R CB 1.006 31.226 30.300 -0.133 0.000 1.156 168 R HN 0.491 nan 8.270 nan 0.000 0.487 169 H N 2.162 121.216 119.070 -0.026 0.000 2.620 169 H HA 0.143 4.698 4.556 -0.002 0.000 0.313 169 H C 0.049 175.383 175.328 0.009 0.000 1.075 169 H CA -0.425 55.620 56.048 -0.005 0.000 1.397 169 H CB 0.823 30.643 29.762 0.096 0.000 1.446 169 H HN 0.303 nan 8.280 nan 0.000 0.493 170 N N 3.612 122.383 118.700 0.118 0.000 2.468 170 N HA 0.067 4.806 4.740 -0.002 0.000 0.265 170 N C 0.447 176.014 175.510 0.095 0.000 1.199 170 N CA 0.078 53.177 53.050 0.081 0.000 0.928 170 N CB 0.968 39.490 38.487 0.059 0.000 1.059 170 N HN 0.461 nan 8.380 nan 0.000 0.467 171 I N 1.185 121.800 120.570 0.074 0.000 2.499 171 I HA 0.024 4.193 4.170 -0.002 0.000 0.296 171 I C 1.884 178.033 176.117 0.053 0.000 0.992 171 I CA -0.522 60.816 61.300 0.063 0.000 1.297 171 I CB 1.045 39.077 38.000 0.053 0.000 1.410 171 I HN 0.589 nan 8.210 nan 0.000 0.507 172 E N 2.740 122.970 120.200 0.051 0.000 2.331 172 E HA -0.248 4.101 4.350 -0.002 0.000 0.199 172 E C 0.477 177.098 176.600 0.036 0.000 1.008 172 E CA 1.238 57.666 56.400 0.046 0.000 0.843 172 E CB -0.231 29.495 29.700 0.044 0.000 0.761 172 E HN 0.772 nan 8.360 nan 0.000 0.507 173 D N -0.407 120.013 120.400 0.032 0.000 2.340 173 D HA 0.103 4.742 4.640 -0.002 0.000 0.217 173 D C 1.323 177.637 176.300 0.024 0.000 1.081 173 D CA 0.469 54.484 54.000 0.025 0.000 0.842 173 D CB 0.500 41.313 40.800 0.022 0.000 0.934 173 D HN 0.322 nan 8.370 nan 0.000 0.511 174 G N -0.587 108.230 108.800 0.028 0.000 2.194 174 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.236 174 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.236 174 G C 0.421 175.335 174.900 0.023 0.000 0.987 174 G CA 0.335 45.450 45.100 0.024 0.000 0.635 174 G HN 0.626 nan 8.290 nan 0.000 0.520 175 S N -1.290 114.426 115.700 0.026 0.000 2.646 175 S HA 0.782 5.251 4.470 -0.002 0.000 0.273 175 S C 0.164 174.784 174.600 0.033 0.000 1.168 175 S CA 0.390 58.605 58.200 0.025 0.000 1.013 175 S CB 1.606 64.821 63.200 0.024 0.000 1.098 175 S HN 1.667 nan 8.310 nan 0.000 0.544 176 V N 1.519 121.454 119.914 0.034 0.000 2.709 176 V HA 0.659 4.778 4.120 -0.002 0.000 0.308 176 V C -1.437 174.695 176.094 0.063 0.000 1.062 176 V CA -0.596 61.729 62.300 0.043 0.000 0.901 176 V CB 1.851 33.684 31.823 0.017 0.000 1.003 176 V HN 0.931 nan 8.190 nan 0.000 0.425 177 Q N 4.695 124.561 119.800 0.109 0.000 2.368 177 Q HA 0.514 4.853 4.340 -0.002 0.000 0.256 177 Q C -1.039 175.055 176.000 0.158 0.000 0.980 177 Q CA -0.267 55.632 55.803 0.159 0.000 0.887 177 Q CB 1.368 30.242 28.738 0.227 0.000 1.221 177 Q HN 0.891 nan 8.270 nan 0.000 0.458 178 L N 3.386 124.665 121.223 0.092 0.000 2.397 178 L HA 0.657 4.996 4.340 -0.002 0.000 0.271 178 L C -0.905 175.982 176.870 0.028 0.000 1.148 178 L CA 0.377 55.233 54.840 0.027 0.000 0.825 178 L CB 1.009 43.066 42.059 -0.002 0.000 1.117 178 L HN 0.740 nan 8.230 nan 0.000 0.456 179 A N 4.479 127.251 122.820 -0.080 0.000 2.545 179 A HA 0.402 4.721 4.320 -0.002 0.000 0.300 179 A C -0.916 176.577 177.584 -0.151 0.000 1.252 179 A CA -0.743 51.124 52.037 -0.284 0.000 0.753 179 A CB -0.046 18.762 19.000 -0.321 0.000 1.144 179 A HN 0.701 nan 8.150 nan 0.000 0.457 180 D N 1.988 122.267 120.400 -0.202 0.000 2.383 180 D HA 0.230 4.869 4.640 -0.002 0.000 0.252 180 D C -0.543 175.633 176.300 -0.207 0.000 1.166 180 D CA 0.927 54.842 54.000 -0.141 0.000 0.879 180 D CB 0.615 41.338 40.800 -0.129 0.000 1.164 180 D HN 0.548 nan 8.370 nan 0.000 0.462 181 H N 1.361 120.159 119.070 -0.453 0.000 2.476 181 H HA 0.241 4.796 4.556 -0.002 0.000 0.328 181 H C -0.833 174.318 175.328 -0.295 0.000 1.073 181 H CA -0.495 55.218 56.048 -0.559 0.000 1.229 181 H CB 0.792 29.715 29.762 -1.398 0.000 1.432 181 H HN 0.296 nan 8.280 nan 0.000 0.477 182 Y N 2.668 122.863 120.300 -0.175 0.000 2.341 182 Y HA 0.368 4.917 4.550 -0.001 0.000 0.338 182 Y C -0.865 175.034 175.900 -0.003 0.000 0.965 182 Y CA -0.841 57.220 58.100 -0.066 0.000 1.108 182 Y CB 1.311 39.737 38.460 -0.056 0.000 1.180 182 Y HN 0.645 nan 8.280 nan 0.000 0.458 183 Q N 4.979 124.570 119.800 -0.349 0.000 2.372 183 Q HA 0.524 4.863 4.340 -0.002 0.000 0.273 183 Q C -1.833 173.934 176.000 -0.389 0.000 1.078 183 Q CA -0.790 54.874 55.803 -0.232 0.000 0.806 183 Q CB 1.980 30.780 28.738 0.103 0.000 1.332 183 Q HN 0.827 nan 8.270 nan 0.000 0.435 184 Q N 2.189 121.825 119.800 -0.273 0.000 2.347 184 Q HA 0.505 4.844 4.340 -0.002 0.000 0.271 184 Q C -1.538 174.408 176.000 -0.090 0.000 1.064 184 Q CA -0.889 54.789 55.803 -0.209 0.000 0.800 184 Q CB 2.215 30.822 28.738 -0.219 0.000 1.304 184 Q HN 0.541 nan 8.270 nan 0.000 0.438 185 N N 0.660 119.276 118.700 -0.140 0.000 2.238 185 N HA 0.586 5.325 4.740 -0.002 0.000 0.302 185 N C -1.529 173.919 175.510 -0.104 0.000 1.072 185 N CA -0.494 52.510 53.050 -0.076 0.000 0.792 185 N CB 2.220 40.601 38.487 -0.178 0.000 1.425 185 N HN 0.579 nan 8.380 nan 0.000 0.478 186 T N -1.857 112.769 114.554 0.119 0.000 2.933 186 T HA 0.627 4.976 4.350 -0.002 0.000 0.305 186 T C -3.109 171.782 174.700 0.319 0.000 1.092 186 T CA -2.055 60.141 62.100 0.159 0.000 1.008 186 T CB 2.245 71.165 68.868 0.087 0.000 1.102 186 T HN 0.109 nan 8.240 nan 0.000 0.469 187 P HA 0.360 nan 4.420 nan 0.000 0.272 187 P C 0.546 177.950 177.300 0.173 0.000 1.223 187 P CA -0.538 62.721 63.100 0.266 0.000 0.784 187 P CB 0.952 32.763 31.700 0.186 0.000 0.923 188 I N 0.215 120.871 120.570 0.144 0.000 2.585 188 I HA 0.039 4.208 4.170 -0.002 0.000 0.254 188 I C 1.643 177.800 176.117 0.068 0.000 1.129 188 I CA 0.819 62.176 61.300 0.095 0.000 1.455 188 I CB -0.484 37.561 38.000 0.076 0.000 1.111 188 I HN 0.415 nan 8.210 nan 0.000 0.433 189 G N -0.051 108.786 108.800 0.062 0.000 2.557 189 G HA2 0.107 4.066 3.960 -0.002 0.000 0.292 189 G HA3 0.107 4.066 3.960 -0.002 0.000 0.292 189 G C -0.132 174.792 174.900 0.040 0.000 1.237 189 G CA -0.248 44.878 45.100 0.042 0.000 0.978 189 G HN 0.096 nan 8.290 nan 0.000 0.498 190 D N -0.517 119.899 120.400 0.028 0.000 2.395 190 D HA 0.152 4.791 4.640 -0.002 0.000 0.213 190 D C 1.294 177.604 176.300 0.017 0.000 1.110 190 D CA 0.065 54.079 54.000 0.024 0.000 0.835 190 D CB 0.738 41.550 40.800 0.019 0.000 0.965 190 D HN 0.384 nan 8.370 nan 0.000 0.505 191 G N 1.935 110.742 108.800 0.012 0.000 2.504 191 G HA2 0.429 4.388 3.960 -0.002 0.000 0.288 191 G HA3 0.429 4.388 3.960 -0.002 0.000 0.288 191 G C -2.209 172.692 174.900 0.002 0.000 1.182 191 G CA -0.801 44.300 45.100 0.002 0.000 0.894 191 G HN -0.099 nan 8.290 nan 0.000 0.521 192 P HA 0.321 nan 4.420 nan 0.000 0.272 192 P C -0.131 177.158 177.300 -0.018 0.000 1.223 192 P CA -0.194 62.904 63.100 -0.003 0.000 0.784 192 P CB 1.350 33.043 31.700 -0.010 0.000 0.923 193 V N -0.609 119.304 119.914 -0.002 0.000 3.126 193 V HA 0.538 4.657 4.120 -0.002 0.000 0.314 193 V C -0.301 175.795 176.094 0.004 0.000 1.138 193 V CA -1.315 60.970 62.300 -0.025 0.000 1.034 193 V CB 1.614 33.445 31.823 0.014 0.000 1.075 193 V HN 0.277 nan 8.190 nan 0.000 0.442 194 L N 2.444 123.656 121.223 -0.018 0.000 2.281 194 L HA 0.475 4.814 4.340 -0.002 0.000 0.285 194 L C -0.551 176.366 176.870 0.078 0.000 1.074 194 L CA -0.282 54.548 54.840 -0.016 0.000 0.817 194 L CB 1.035 43.033 42.059 -0.102 0.000 1.168 194 L HN 0.486 nan 8.230 nan 0.000 0.434 195 L N 6.322 127.571 121.223 0.044 0.000 2.262 195 L HA 0.448 4.787 4.340 -0.002 0.000 0.288 195 L C -1.945 174.969 176.870 0.074 0.000 1.035 195 L CA -1.729 53.139 54.840 0.047 0.000 0.820 195 L CB 1.208 43.283 42.059 0.026 0.000 1.204 195 L HN 0.399 nan 8.230 nan 0.000 0.424 196 P HA 0.217 nan 4.420 nan 0.000 0.279 196 P C -0.950 176.518 177.300 0.280 0.000 1.252 196 P CA -0.621 62.660 63.100 0.302 0.000 0.811 196 P CB 1.304 33.222 31.700 0.364 0.000 1.035 197 D N 0.781 121.391 120.400 0.351 0.000 2.368 197 D HA 0.073 4.712 4.640 -0.002 0.000 0.240 197 D C 0.353 176.758 176.300 0.176 0.000 1.169 197 D CA 0.250 54.337 54.000 0.145 0.000 0.906 197 D CB 0.028 40.842 40.800 0.024 0.000 1.187 197 D HN 0.249 nan 8.370 nan 0.000 0.435 198 N N 1.863 120.640 118.700 0.129 0.000 2.357 198 N HA 0.017 4.756 4.740 -0.002 0.000 0.257 198 N C 0.164 175.796 175.510 0.202 0.000 1.250 198 N CA 0.604 53.741 53.050 0.144 0.000 0.862 198 N CB 0.119 38.670 38.487 0.108 0.000 1.066 198 N HN 0.485 nan 8.380 nan 0.000 0.468 199 H N -0.603 118.516 119.070 0.083 0.000 2.883 199 H HA 0.397 4.952 4.556 -0.002 0.000 0.277 199 H C -1.312 174.104 175.328 0.146 0.000 1.451 199 H CA -0.855 55.217 56.048 0.040 0.000 1.157 199 H CB 0.666 30.360 29.762 -0.113 0.000 1.851 199 H HN 0.505 nan 8.280 nan 0.000 0.566 200 Y N -0.424 119.841 120.300 -0.059 0.000 2.609 200 Y HA 0.700 5.249 4.550 -0.002 0.000 0.342 200 Y C -1.544 174.246 175.900 -0.183 0.000 1.058 200 Y CA -1.507 56.435 58.100 -0.264 0.000 1.055 200 Y CB 1.529 39.718 38.460 -0.451 0.000 1.292 200 Y HN 0.488 nan 8.280 nan 0.000 0.476 201 L N 2.492 123.661 121.223 -0.089 0.000 2.296 201 L HA 0.562 4.901 4.340 -0.002 0.000 0.286 201 L C -0.580 176.265 176.870 -0.042 0.000 1.023 201 L CA -0.846 53.923 54.840 -0.119 0.000 0.812 201 L CB 1.865 43.837 42.059 -0.145 0.000 1.223 201 L HN 0.691 nan 8.230 nan 0.000 0.421 202 S N 1.291 116.991 115.700 0.001 0.000 2.429 202 S HA 0.506 4.975 4.470 -0.002 0.000 0.302 202 S C 0.156 174.760 174.600 0.007 0.000 1.115 202 S CA -0.700 57.522 58.200 0.036 0.000 1.095 202 S CB 1.310 64.570 63.200 0.101 0.000 0.987 202 S HN 0.714 nan 8.310 nan 0.000 0.474 203 T N 0.951 115.507 114.554 0.004 0.000 2.918 203 T HA 0.717 5.066 4.350 -0.002 0.000 0.286 203 T C -0.987 173.767 174.700 0.091 0.000 1.026 203 T CA -0.954 61.169 62.100 0.039 0.000 1.031 203 T CB 1.316 70.195 68.868 0.018 0.000 1.046 203 T HN 0.680 nan 8.240 nan 0.000 0.479 204 Q N 0.848 120.728 119.800 0.132 0.000 2.315 204 Q HA 0.699 5.038 4.340 -0.002 0.000 0.273 204 Q C -1.706 174.391 176.000 0.162 0.000 1.053 204 Q CA -1.014 54.886 55.803 0.161 0.000 0.817 204 Q CB 2.132 30.966 28.738 0.161 0.000 1.326 204 Q HN 0.592 nan 8.270 nan 0.000 0.423 205 S N 0.723 116.520 115.700 0.161 0.000 2.548 205 S HA 0.847 5.316 4.470 -0.002 0.000 0.276 205 S C -1.402 173.249 174.600 0.085 0.000 1.129 205 S CA -0.685 57.564 58.200 0.083 0.000 0.931 205 S CB 1.865 65.071 63.200 0.011 0.000 1.068 205 S HN 0.809 nan 8.310 nan 0.000 0.480 206 A N 2.618 125.456 122.820 0.030 0.000 2.330 206 A HA 0.809 5.128 4.320 -0.002 0.000 0.313 206 A C -1.335 176.221 177.584 -0.047 0.000 1.124 206 A CA -0.519 51.529 52.037 0.017 0.000 0.774 206 A CB 0.390 19.418 19.000 0.046 0.000 1.198 206 A HN 0.576 nan 8.150 nan 0.000 0.465 207 L N 2.252 123.411 121.223 -0.106 0.000 2.317 207 L HA 0.766 5.105 4.340 -0.002 0.000 0.281 207 L C 0.691 177.517 176.870 -0.074 0.000 1.024 207 L CA 0.411 55.109 54.840 -0.236 0.000 0.810 207 L CB 1.746 43.386 42.059 -0.698 0.000 1.240 207 L HN 0.932 nan 8.230 nan 0.000 0.427 208 S N 1.337 117.084 115.700 0.079 0.000 2.776 208 S HA 0.813 5.282 4.470 -0.002 0.000 0.292 208 S C -1.251 173.456 174.600 0.177 0.000 1.187 208 S CA -1.081 57.233 58.200 0.191 0.000 0.834 208 S CB 2.143 65.395 63.200 0.087 0.000 1.199 208 S HN 0.293 nan 8.310 nan 0.000 0.514 209 K N 0.930 121.392 120.400 0.104 0.000 2.318 209 K HA 0.489 4.808 4.320 -0.002 0.000 0.249 209 K C -1.671 175.054 176.600 0.208 0.000 0.942 209 K CA -0.536 55.813 56.287 0.102 0.000 0.808 209 K CB 1.748 34.235 32.500 -0.022 0.000 1.189 209 K HN 0.791 nan 8.250 nan 0.000 0.428 210 D N 3.457 124.095 120.400 0.397 0.000 2.316 210 D HA 0.122 4.760 4.640 -0.002 0.000 0.245 210 D C -1.417 174.908 176.300 0.042 0.000 1.171 210 D CA -1.998 52.055 54.000 0.090 0.000 0.856 210 D CB 1.179 41.919 40.800 -0.101 0.000 1.090 210 D HN 0.101 nan 8.370 nan 0.000 0.476 211 P HA -0.067 nan 4.420 nan 0.000 0.226 211 P C 0.124 177.416 177.300 -0.014 0.000 1.153 211 P CA 0.735 63.843 63.100 0.013 0.000 0.777 211 P CB 0.318 32.023 31.700 0.008 0.000 0.794 212 N N -0.661 118.013 118.700 -0.043 0.000 2.270 212 N HA 0.022 4.761 4.740 -0.002 0.000 0.198 212 N C 0.150 175.605 175.510 -0.092 0.000 1.117 212 N CA -0.097 52.920 53.050 -0.056 0.000 0.845 212 N CB 0.074 38.529 38.487 -0.053 0.000 0.980 212 N HN 0.048 nan 8.380 nan 0.000 0.486 213 E N 1.010 121.119 120.200 -0.151 0.000 2.109 213 E HA 0.182 4.531 4.350 -0.002 0.000 0.278 213 E C 0.122 176.644 176.600 -0.129 0.000 0.954 213 E CA -0.125 56.121 56.400 -0.256 0.000 0.779 213 E CB 0.760 30.035 29.700 -0.709 0.000 1.093 213 E HN -0.026 nan 8.360 nan 0.000 0.401 214 K N 2.967 123.327 120.400 -0.066 0.000 2.361 214 K HA 0.172 4.491 4.320 -0.002 0.000 0.196 214 K C 0.290 176.913 176.600 0.038 0.000 1.039 214 K CA 0.129 56.415 56.287 -0.002 0.000 1.001 214 K CB 0.340 32.838 32.500 -0.005 0.000 0.795 214 K HN 0.337 nan 8.250 nan 0.000 0.495 215 R N 1.484 122.003 120.500 0.031 0.000 2.679 215 R HA 0.030 4.369 4.340 -0.002 0.000 0.269 215 R C -0.149 176.293 176.300 0.238 0.000 1.076 215 R CA -0.458 55.702 56.100 0.100 0.000 1.160 215 R CB 0.312 30.661 30.300 0.081 0.000 1.054 215 R HN -0.049 nan 8.270 nan 0.000 0.507 216 D N 1.972 122.524 120.400 0.254 0.000 2.417 216 D HA 0.009 4.648 4.640 -0.002 0.000 0.250 216 D C -0.484 176.133 176.300 0.527 0.000 1.166 216 D CA 0.682 54.897 54.000 0.357 0.000 0.881 216 D CB 0.338 41.313 40.800 0.292 0.000 1.164 216 D HN 0.542 nan 8.370 nan 0.000 0.467 217 H N 1.421 120.590 119.070 0.164 0.000 2.948 217 H HA 0.485 5.040 4.556 -0.002 0.000 0.315 217 H C -1.661 173.148 175.328 -0.865 0.000 1.360 217 H CA -1.110 54.796 56.048 -0.238 0.000 1.125 217 H CB 0.871 30.569 29.762 -0.106 0.000 1.844 217 H HN 0.410 nan 8.280 nan 0.000 0.529 218 M N 2.290 121.337 119.600 -0.922 0.000 2.271 218 M HA 0.417 4.896 4.480 -0.002 0.000 0.285 218 M C -2.013 174.204 176.300 -0.138 0.000 1.059 218 M CA -0.766 54.130 55.300 -0.673 0.000 0.940 218 M CB 1.931 33.997 32.600 -0.889 0.000 1.636 218 M HN 0.386 nan 8.290 nan 0.000 0.460 219 V N 5.315 125.208 119.914 -0.034 0.000 2.407 219 V HA 0.542 4.661 4.120 -0.002 0.000 0.278 219 V C -0.814 175.273 176.094 -0.011 0.000 1.037 219 V CA -0.665 61.635 62.300 0.000 0.000 0.900 219 V CB 1.391 33.231 31.823 0.029 0.000 0.983 219 V HN 0.752 nan 8.190 nan 0.000 0.459 220 L N 6.332 127.547 121.223 -0.013 0.000 2.381 220 L HA 0.731 5.070 4.340 -0.002 0.000 0.274 220 L C -1.094 175.731 176.870 -0.077 0.000 0.988 220 L CA -0.459 54.369 54.840 -0.020 0.000 0.824 220 L CB 1.720 43.834 42.059 0.093 0.000 1.263 220 L HN 0.624 nan 8.230 nan 0.000 0.410 221 L N 4.805 125.972 121.223 -0.093 0.000 2.325 221 L HA 0.704 5.043 4.340 -0.002 0.000 0.281 221 L C -0.899 175.856 176.870 -0.192 0.000 1.004 221 L CA 0.104 54.847 54.840 -0.162 0.000 0.823 221 L CB 1.512 43.511 42.059 -0.100 0.000 1.236 221 L HN 0.820 nan 8.230 nan 0.000 0.415 222 E N 4.276 124.277 120.200 -0.332 0.000 2.314 222 E HA 0.514 4.863 4.350 -0.002 0.000 0.272 222 E C -1.951 174.363 176.600 -0.476 0.000 0.884 222 E CA -0.616 55.632 56.400 -0.253 0.000 0.753 222 E CB 1.446 31.051 29.700 -0.157 0.000 1.213 222 E HN 0.499 nan 8.360 nan 0.000 0.432 223 F N 2.403 122.358 119.950 0.008 0.000 2.507 223 F HA 0.531 5.058 4.527 -0.001 0.000 0.325 223 F C -0.705 175.099 175.800 0.007 0.000 1.116 223 F CA -0.786 57.227 58.000 0.021 0.000 0.930 223 F CB 2.251 41.268 39.000 0.028 0.000 1.146 223 F HN 0.208 nan 8.300 nan 0.000 0.447 224 V N 2.085 122.098 119.914 0.165 0.000 2.623 224 V HA 0.602 4.720 4.120 -0.002 0.000 0.304 224 V C -0.703 175.413 176.094 0.037 0.000 1.054 224 V CA -0.633 61.704 62.300 0.062 0.000 0.882 224 V CB 2.210 34.032 31.823 -0.001 0.000 1.002 224 V HN 0.796 nan 8.190 nan 0.000 0.424 225 T N 3.444 117.986 114.554 -0.021 0.000 2.881 225 T HA 0.712 5.061 4.350 -0.002 0.000 0.290 225 T C 0.004 174.578 174.700 -0.210 0.000 1.000 225 T CA -0.304 61.744 62.100 -0.086 0.000 0.978 225 T CB 1.799 70.645 68.868 -0.038 0.000 0.997 225 T HN 0.977 nan 8.240 nan 0.000 0.443 226 A N 2.325 124.911 122.820 -0.390 0.000 2.371 226 A HA 0.892 5.210 4.320 -0.002 0.000 0.257 226 A C 0.297 177.620 177.584 -0.435 0.000 1.089 226 A CA -0.260 51.446 52.037 -0.551 0.000 0.794 226 A CB 0.134 18.394 19.000 -1.233 0.000 1.029 226 A HN 1.257 nan 8.150 nan 0.000 0.488 227 A N -0.088 122.414 122.820 -0.530 0.000 2.557 227 A HA 0.791 5.110 4.320 -0.002 0.000 0.292 227 A C 0.541 177.701 177.584 -0.707 0.000 1.139 227 A CA 0.001 51.700 52.037 -0.563 0.000 0.665 227 A CB 0.161 18.812 19.000 -0.583 0.000 1.285 227 A HN 2.645 nan 8.150 nan 0.000 0.433 228 G N -1.246 107.307 108.800 -0.412 0.000 2.159 228 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.227 228 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.227 228 G C 0.012 174.909 174.900 -0.005 0.000 0.986 228 G CA 0.358 45.382 45.100 -0.127 0.000 0.651 228 G HN 1.003 nan 8.290 nan 0.000 0.523 229 I N 0.000 120.556 120.570 -0.023 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.306 61.300 0.011 0.000 1.566 229 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494