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 1q73_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNCNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE SCQSALSKDP NEKRDHMVLL EFVTAAGIT 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 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 3 K N 1.366 121.749 120.400 -0.030 0.000 1.965 3 K HA 0.009 4.328 4.320 -0.002 0.000 0.218 3 K C 1.879 178.471 176.600 -0.013 0.000 1.048 3 K CA 1.876 58.145 56.287 -0.030 0.000 0.960 3 K CB -1.329 31.151 32.500 -0.033 0.000 0.732 3 K HN 0.632 nan 8.250 nan 0.000 0.444 4 G N 0.970 109.782 108.800 0.020 0.000 2.432 4 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.219 4 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.219 4 G C 1.457 176.489 174.900 0.221 0.000 1.135 4 G CA 0.846 46.018 45.100 0.120 0.000 0.767 4 G HN 0.646 nan 8.290 nan 0.000 0.550 5 E N 0.490 120.760 120.200 0.118 0.000 2.097 5 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 5 E C 2.221 178.909 176.600 0.146 0.000 1.000 5 E CA 1.473 57.949 56.400 0.126 0.000 0.804 5 E CB -0.227 29.486 29.700 0.022 0.000 0.740 5 E HN 0.670 nan 8.360 nan 0.000 0.454 6 E N 0.226 120.460 120.200 0.057 0.000 2.265 6 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 6 E C 2.004 178.583 176.600 -0.034 0.000 0.996 6 E CA 0.533 56.939 56.400 0.010 0.000 0.832 6 E CB -0.058 29.625 29.700 -0.028 0.000 0.756 6 E HN 0.379 nan 8.360 nan 0.000 0.491 7 L N -0.236 120.938 121.223 -0.082 0.000 2.465 7 L HA -0.022 4.317 4.340 -0.002 0.000 0.224 7 L C 0.864 177.463 176.870 -0.451 0.000 1.145 7 L CA 0.396 55.021 54.840 -0.360 0.000 0.834 7 L CB 0.023 41.700 42.059 -0.637 0.000 0.944 7 L HN 0.150 nan 8.230 nan 0.000 0.451 8 F N -1.569 118.406 119.950 0.042 0.000 2.668 8 F HA 0.069 4.595 4.527 -0.002 0.000 0.301 8 F C 2.155 178.002 175.800 0.079 0.000 1.106 8 F CA 0.074 58.127 58.000 0.089 0.000 1.289 8 F CB -0.257 38.760 39.000 0.028 0.000 1.006 8 F HN -0.024 nan 8.300 nan 0.000 0.535 9 T N -2.712 111.931 114.554 0.148 0.000 2.995 9 T HA 0.229 4.578 4.350 -0.002 0.000 0.269 9 T C 1.181 175.940 174.700 0.099 0.000 1.091 9 T CA 0.802 62.962 62.100 0.100 0.000 1.128 9 T CB -0.173 68.725 68.868 0.051 0.000 0.891 9 T HN 0.203 nan 8.240 nan 0.000 0.492 10 G N 0.386 109.253 108.800 0.111 0.000 3.108 10 G HA2 0.568 4.526 3.960 -0.002 0.000 0.268 10 G HA3 0.568 4.526 3.960 -0.002 0.000 0.268 10 G C -1.095 173.905 174.900 0.166 0.000 1.361 10 G CA -0.807 44.364 45.100 0.118 0.000 1.047 10 G HN 0.210 nan 8.290 nan 0.000 0.540 11 V N 0.146 120.144 119.914 0.140 0.000 2.572 11 V HA 0.335 4.454 4.120 -0.002 0.000 0.291 11 V C -0.012 176.160 176.094 0.131 0.000 1.039 11 V CA -0.186 62.196 62.300 0.137 0.000 1.055 11 V CB 0.976 32.850 31.823 0.084 0.000 0.969 11 V HN 0.378 nan 8.190 nan 0.000 0.482 12 V N 7.734 127.754 119.914 0.177 0.000 2.448 12 V HA 0.413 4.532 4.120 -0.002 0.000 0.295 12 V C -2.175 173.971 176.094 0.086 0.000 1.025 12 V CA -1.849 60.572 62.300 0.201 0.000 0.859 12 V CB 2.167 34.251 31.823 0.436 0.000 0.988 12 V HN 0.745 nan 8.190 nan 0.000 0.431 13 P HA 0.375 nan 4.420 nan 0.000 0.275 13 P C -0.910 176.380 177.300 -0.017 0.000 1.227 13 P CA 0.033 63.128 63.100 -0.008 0.000 0.781 13 P CB 1.269 32.971 31.700 0.005 0.000 0.906 14 I N 2.768 123.287 120.570 -0.086 0.000 2.569 14 I HA 0.414 4.583 4.170 -0.002 0.000 0.296 14 I C -0.038 176.028 176.117 -0.085 0.000 1.028 14 I CA -0.997 60.256 61.300 -0.079 0.000 1.082 14 I CB 1.977 39.884 38.000 -0.156 0.000 1.264 14 I HN 0.104 nan 8.210 nan 0.000 0.429 15 L N 6.117 127.312 121.223 -0.047 0.000 2.385 15 L HA 0.667 5.006 4.340 -0.002 0.000 0.273 15 L C -1.046 175.824 176.870 -0.000 0.000 0.990 15 L CA -0.906 53.907 54.840 -0.045 0.000 0.821 15 L CB 2.303 44.346 42.059 -0.026 0.000 1.279 15 L HN 0.236 nan 8.230 nan 0.000 0.412 16 V N 2.279 122.198 119.914 0.008 0.000 2.540 16 V HA 0.515 4.634 4.120 -0.002 0.000 0.302 16 V C -0.649 175.507 176.094 0.103 0.000 1.035 16 V CA -0.631 61.733 62.300 0.106 0.000 0.873 16 V CB 2.158 34.121 31.823 0.232 0.000 0.992 16 V HN 0.626 nan 8.190 nan 0.000 0.428 17 E N 4.498 124.773 120.200 0.125 0.000 2.241 17 E HA 0.555 4.904 4.350 -0.002 0.000 0.263 17 E C -1.319 175.365 176.600 0.140 0.000 0.882 17 E CA -0.402 56.064 56.400 0.111 0.000 0.769 17 E CB 3.069 32.809 29.700 0.066 0.000 1.185 17 E HN 0.625 nan 8.360 nan 0.000 0.415 18 L N 2.220 123.541 121.223 0.164 0.000 2.381 18 L HA 0.548 4.887 4.340 -0.002 0.000 0.268 18 L C -1.332 175.541 176.870 0.005 0.000 0.997 18 L CA -0.577 54.343 54.840 0.134 0.000 0.818 18 L CB 1.810 44.052 42.059 0.304 0.000 1.310 18 L HN 0.217 nan 8.230 nan 0.000 0.416 19 D N 3.457 123.796 120.400 -0.102 0.000 2.502 19 D HA 0.653 5.291 4.640 -0.002 0.000 0.249 19 D C -0.467 175.583 176.300 -0.417 0.000 1.092 19 D CA -0.039 53.825 54.000 -0.226 0.000 0.839 19 D CB 2.264 42.982 40.800 -0.136 0.000 1.264 19 D HN 0.763 nan 8.370 nan 0.000 0.511 20 G N 0.488 108.775 108.800 -0.856 0.000 2.605 20 G HA2 0.509 4.467 3.960 -0.002 0.000 0.296 20 G HA3 0.509 4.467 3.960 -0.002 0.000 0.296 20 G C -1.491 172.946 174.900 -0.772 0.000 1.304 20 G CA -0.484 43.983 45.100 -1.055 0.000 0.941 20 G HN 0.290 nan 8.290 nan 0.000 0.475 21 D N 0.201 120.405 120.400 -0.326 0.000 2.478 21 D HA 0.359 4.997 4.640 -0.002 0.000 0.240 21 D C -1.316 175.026 176.300 0.069 0.000 1.364 21 D CA -0.229 53.737 54.000 -0.055 0.000 0.987 21 D CB 1.818 42.585 40.800 -0.054 0.000 1.328 21 D HN 0.179 nan 8.370 nan 0.000 0.584 22 V N 4.532 124.565 119.914 0.198 0.000 2.378 22 V HA 0.306 4.425 4.120 -0.002 0.000 0.288 22 V C 0.325 176.555 176.094 0.227 0.000 1.016 22 V CA -0.769 61.626 62.300 0.158 0.000 0.840 22 V CB 1.134 32.950 31.823 -0.013 0.000 0.994 22 V HN 0.658 nan 8.190 nan 0.000 0.431 23 N N 4.202 123.045 118.700 0.238 0.000 2.721 23 N HA -0.221 4.517 4.740 -0.002 0.000 0.249 23 N C 1.176 176.751 175.510 0.107 0.000 1.072 23 N CA 1.800 54.983 53.050 0.221 0.000 0.710 23 N CB -1.004 37.659 38.487 0.292 0.000 0.993 23 N HN 1.427 nan 8.380 nan 0.000 0.547 24 G N -2.257 106.575 108.800 0.053 0.000 2.199 24 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.254 24 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.254 24 G C -0.189 174.631 174.900 -0.134 0.000 0.982 24 G CA 0.399 45.461 45.100 -0.063 0.000 0.632 24 G HN 0.694 nan 8.290 nan 0.000 0.529 25 H N 1.478 120.580 119.070 0.054 0.000 2.846 25 H HA 0.529 5.083 4.556 -0.002 0.000 0.278 25 H C 0.542 175.974 175.328 0.173 0.000 1.117 25 H CA 0.134 56.227 56.048 0.074 0.000 1.406 25 H CB 0.656 30.431 29.762 0.021 0.000 1.445 25 H HN 0.264 nan 8.280 nan 0.000 0.469 26 K N 3.879 124.396 120.400 0.195 0.000 2.143 26 K HA 0.432 4.750 4.320 -0.002 0.000 0.272 26 K C -0.841 175.913 176.600 0.258 0.000 1.001 26 K CA -0.596 55.772 56.287 0.135 0.000 0.915 26 K CB 1.150 33.663 32.500 0.022 0.000 1.047 26 K HN 0.471 nan 8.250 nan 0.000 0.458 27 F N -2.342 117.595 119.950 -0.020 0.000 2.713 27 F HA 0.575 5.101 4.527 -0.002 0.000 0.311 27 F C -1.153 174.645 175.800 -0.003 0.000 1.141 27 F CA -1.017 56.972 58.000 -0.018 0.000 0.939 27 F CB 1.334 40.301 39.000 -0.054 0.000 1.325 27 F HN 0.244 nan 8.300 nan 0.000 0.453 28 S N 0.709 116.505 115.700 0.159 0.000 2.549 28 S HA 0.841 5.310 4.470 -0.002 0.000 0.280 28 S C -1.526 173.215 174.600 0.236 0.000 1.109 28 S CA -0.750 57.503 58.200 0.090 0.000 0.905 28 S CB 2.166 65.399 63.200 0.055 0.000 1.081 28 S HN 0.655 nan 8.310 nan 0.000 0.477 29 V N 1.981 122.043 119.914 0.247 0.000 2.709 29 V HA 0.631 4.749 4.120 -0.002 0.000 0.308 29 V C -0.586 175.634 176.094 0.210 0.000 1.062 29 V CA -0.591 61.895 62.300 0.310 0.000 0.901 29 V CB 2.212 34.312 31.823 0.462 0.000 1.003 29 V HN 0.856 nan 8.190 nan 0.000 0.425 30 S N 2.237 118.042 115.700 0.175 0.000 2.478 30 S HA 0.825 5.294 4.470 -0.002 0.000 0.312 30 S C 0.141 174.761 174.600 0.034 0.000 1.094 30 S CA -0.496 57.758 58.200 0.090 0.000 1.081 30 S CB 1.788 65.021 63.200 0.056 0.000 1.007 30 S HN 1.119 nan 8.310 nan 0.000 0.475 31 G N 1.651 110.417 108.800 -0.057 0.000 2.482 31 G HA2 0.715 4.674 3.960 -0.002 0.000 0.317 31 G HA3 0.715 4.674 3.960 -0.002 0.000 0.317 31 G C -1.394 173.308 174.900 -0.331 0.000 1.241 31 G CA -0.619 44.257 45.100 -0.373 0.000 0.967 31 G HN 0.583 nan 8.290 nan 0.000 0.482 32 E N -0.454 119.497 120.200 -0.415 0.000 2.356 32 E HA 0.682 5.030 4.350 -0.002 0.000 0.275 32 E C -0.054 176.360 176.600 -0.310 0.000 0.904 32 E CA -0.704 55.531 56.400 -0.275 0.000 0.757 32 E CB 2.708 32.296 29.700 -0.186 0.000 1.232 32 E HN 0.904 nan 8.360 nan 0.000 0.442 33 G N 1.438 110.096 108.800 -0.236 0.000 2.393 33 G HA2 0.363 4.322 3.960 -0.002 0.000 0.264 33 G HA3 0.363 4.322 3.960 -0.002 0.000 0.264 33 G C -1.669 173.114 174.900 -0.195 0.000 1.221 33 G CA -0.627 44.337 45.100 -0.227 0.000 0.912 33 G HN 0.567 nan 8.290 nan 0.000 0.483 34 E N -1.377 118.689 120.200 -0.224 0.000 2.412 34 E HA 0.632 4.981 4.350 -0.002 0.000 0.279 34 E C -0.529 175.856 176.600 -0.358 0.000 0.984 34 E CA -0.912 55.352 56.400 -0.227 0.000 0.788 34 E CB 1.887 31.513 29.700 -0.123 0.000 1.277 34 E HN 1.217 nan 8.360 nan 0.000 0.455 35 G N 0.340 108.848 108.800 -0.488 0.000 2.519 35 G HA2 0.501 4.460 3.960 -0.002 0.000 0.307 35 G HA3 0.501 4.460 3.960 -0.002 0.000 0.307 35 G C -1.567 173.302 174.900 -0.051 0.000 1.266 35 G CA -0.485 44.218 45.100 -0.662 0.000 0.970 35 G HN 0.440 nan 8.290 nan 0.000 0.481 36 D N 0.704 121.196 120.400 0.153 0.000 2.364 36 D HA 0.431 5.069 4.640 -0.002 0.000 0.251 36 D C 1.133 177.645 176.300 0.353 0.000 1.282 36 D CA -0.063 54.124 54.000 0.311 0.000 0.927 36 D CB 1.251 42.241 40.800 0.316 0.000 1.267 36 D HN 0.392 nan 8.370 nan 0.000 0.531 37 A N 1.966 125.053 122.820 0.446 0.000 2.076 37 A HA -0.134 4.185 4.320 -0.002 0.000 0.220 37 A C 1.977 179.629 177.584 0.113 0.000 1.160 37 A CA 1.590 53.807 52.037 0.300 0.000 0.653 37 A CB -0.334 18.811 19.000 0.242 0.000 0.801 37 A HN 0.520 nan 8.150 nan 0.000 0.455 38 T N -1.205 113.344 114.554 -0.008 0.000 2.803 38 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 38 T C 0.897 175.275 174.700 -0.537 0.000 1.052 38 T CA 1.870 63.763 62.100 -0.345 0.000 1.136 38 T CB -0.390 68.112 68.868 -0.611 0.000 0.864 38 T HN 0.702 nan 8.240 nan 0.000 0.467 39 Y N -0.420 119.976 120.300 0.160 0.000 2.612 39 Y HA 0.472 5.020 4.550 -0.002 0.000 0.250 39 Y C 1.635 177.669 175.900 0.224 0.000 1.175 39 Y CA -0.751 57.453 58.100 0.175 0.000 1.205 39 Y CB -0.036 38.539 38.460 0.193 0.000 1.201 39 Y HN 0.195 nan 8.280 nan 0.000 0.532 40 G N 1.428 110.382 108.800 0.256 0.000 2.258 40 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.274 40 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.274 40 G C 0.204 175.229 174.900 0.208 0.000 1.021 40 G CA 0.541 45.775 45.100 0.223 0.000 0.798 40 G HN 0.382 nan 8.290 nan 0.000 0.507 41 K N -0.292 120.219 120.400 0.185 0.000 2.159 41 K HA 0.747 5.066 4.320 -0.002 0.000 0.266 41 K C -0.083 176.414 176.600 -0.172 0.000 0.975 41 K CA -0.864 55.366 56.287 -0.096 0.000 0.865 41 K CB 0.592 33.106 32.500 0.023 0.000 1.087 41 K HN 0.167 nan 8.250 nan 0.000 0.446 42 L N 3.112 124.142 121.223 -0.322 0.000 2.408 42 L HA 0.450 4.789 4.340 -0.002 0.000 0.268 42 L C -0.742 175.962 176.870 -0.276 0.000 0.986 42 L CA -0.845 53.824 54.840 -0.285 0.000 0.820 42 L CB 2.376 44.316 42.059 -0.197 0.000 1.303 42 L HN 0.799 nan 8.230 nan 0.000 0.411 43 T N 1.206 115.616 114.554 -0.239 0.000 2.881 43 T HA 0.820 5.169 4.350 -0.002 0.000 0.291 43 T C -0.836 173.738 174.700 -0.210 0.000 0.990 43 T CA -0.615 61.369 62.100 -0.193 0.000 0.976 43 T CB 1.449 70.221 68.868 -0.160 0.000 0.970 43 T HN 0.288 nan 8.240 nan 0.000 0.438 44 L N 1.572 122.668 121.223 -0.212 0.000 2.465 44 L HA 0.705 5.044 4.340 -0.002 0.000 0.257 44 L C -0.673 175.942 176.870 -0.426 0.000 0.988 44 L CA -0.903 53.708 54.840 -0.380 0.000 0.827 44 L CB 2.755 44.487 42.059 -0.546 0.000 1.397 44 L HN 0.729 nan 8.230 nan 0.000 0.410 45 K N 1.262 121.323 120.400 -0.565 0.000 2.426 45 K HA 0.684 5.003 4.320 -0.002 0.000 0.254 45 K C -1.815 174.410 176.600 -0.626 0.000 0.936 45 K CA -0.387 55.653 56.287 -0.411 0.000 0.801 45 K CB 1.131 33.499 32.500 -0.219 0.000 1.139 45 K HN 0.339 nan 8.250 nan 0.000 0.424 46 F N 4.302 124.136 119.950 -0.194 0.000 2.480 46 F HA 0.538 5.064 4.527 -0.002 0.000 0.329 46 F C 0.071 175.820 175.800 -0.085 0.000 1.091 46 F CA -0.815 57.062 58.000 -0.205 0.000 0.972 46 F CB 1.422 40.224 39.000 -0.330 0.000 1.150 46 F HN 0.218 nan 8.300 nan 0.000 0.467 47 I N 2.240 122.960 120.570 0.251 0.000 2.498 47 I HA 0.229 4.397 4.170 -0.002 0.000 0.290 47 I C -0.991 175.383 176.117 0.428 0.000 1.032 47 I CA -0.760 60.717 61.300 0.295 0.000 1.073 47 I CB 1.918 40.004 38.000 0.142 0.000 1.251 47 I HN 0.584 nan 8.210 nan 0.000 0.426 48 C N 5.394 125.010 119.300 0.527 0.000 2.442 48 C HA 0.197 4.655 4.460 -0.002 0.000 0.362 48 C C 1.833 176.966 174.990 0.239 0.000 1.242 48 C CA -0.090 59.154 59.018 0.375 0.000 1.741 48 C CB -0.692 27.211 27.740 0.272 0.000 2.378 48 C HN 0.970 nan 8.230 nan 0.000 0.549 49 T N 0.917 115.588 114.554 0.195 0.000 3.113 49 T HA -0.073 4.275 4.350 -0.002 0.000 0.256 49 T C 1.226 175.992 174.700 0.110 0.000 1.131 49 T CA 1.324 63.503 62.100 0.132 0.000 1.074 49 T CB -0.390 68.541 68.868 0.105 0.000 0.944 49 T HN 0.844 nan 8.240 nan 0.000 0.516 50 T N -2.327 112.303 114.554 0.127 0.000 3.086 50 T HA 0.613 4.962 4.350 -0.002 0.000 0.250 50 T C 1.309 176.063 174.700 0.090 0.000 1.074 50 T CA 0.157 62.320 62.100 0.104 0.000 0.988 50 T CB 0.166 69.108 68.868 0.124 0.000 0.988 50 T HN 0.825 nan 8.240 nan 0.000 0.530 51 G N 1.582 110.439 108.800 0.094 0.000 2.254 51 G HA2 -0.005 3.953 3.960 -0.002 0.000 0.193 51 G HA3 -0.005 3.953 3.960 -0.002 0.000 0.193 51 G C -1.498 173.441 174.900 0.065 0.000 1.233 51 G CA -0.973 44.170 45.100 0.071 0.000 1.290 51 G HN 0.430 nan 8.290 nan 0.000 0.517 52 K N 0.429 120.843 120.400 0.023 0.000 2.249 52 K HA 0.537 4.856 4.320 -0.002 0.000 0.280 52 K C -0.328 176.208 176.600 -0.108 0.000 1.033 52 K CA -0.571 55.702 56.287 -0.024 0.000 0.946 52 K CB 2.006 34.476 32.500 -0.049 0.000 1.005 52 K HN 0.397 nan 8.250 nan 0.000 0.469 53 L N 6.197 127.290 121.223 -0.217 0.000 2.410 53 L HA 0.089 4.428 4.340 -0.002 0.000 0.273 53 L C -1.537 175.072 176.870 -0.435 0.000 1.144 53 L CA -1.176 53.361 54.840 -0.505 0.000 0.863 53 L CB 0.635 42.152 42.059 -0.903 0.000 1.140 53 L HN 0.554 nan 8.230 nan 0.000 0.463 54 P HA -0.004 nan 4.420 nan 0.000 0.245 54 P C -0.354 176.592 177.300 -0.591 0.000 1.212 54 P CA 0.510 63.341 63.100 -0.448 0.000 0.774 54 P CB 0.091 31.529 31.700 -0.436 0.000 0.999 55 V N -5.288 114.220 119.914 -0.678 0.000 3.141 55 V HA 0.701 4.820 4.120 -0.002 0.000 0.312 55 V C -3.247 172.545 176.094 -0.503 0.000 1.157 55 V CA -3.359 58.518 62.300 -0.706 0.000 1.041 55 V CB 1.388 32.841 31.823 -0.617 0.000 1.071 55 V HN -0.353 nan 8.190 nan 0.000 0.441 56 P HA 0.238 nan 4.420 nan 0.000 0.276 56 P C -0.164 177.087 177.300 -0.083 0.000 1.230 56 P CA 0.169 63.196 63.100 -0.122 0.000 0.776 56 P CB 0.457 32.095 31.700 -0.104 0.000 0.888 57 W N 4.441 125.783 121.300 0.070 0.000 2.305 57 W HA -0.160 4.498 4.660 -0.002 0.000 0.308 57 W C -0.679 175.873 176.519 0.056 0.000 1.226 57 W CA 1.525 58.935 57.345 0.109 0.000 1.253 57 W CB -2.415 27.207 29.460 0.271 0.000 1.146 57 W HN 0.554 nan 8.180 nan 0.000 0.507 58 P HA -0.203 nan 4.420 nan 0.000 0.218 58 P C 1.634 179.022 177.300 0.146 0.000 1.148 58 P CA 2.854 66.059 63.100 0.175 0.000 0.822 58 P CB -0.545 31.244 31.700 0.149 0.000 0.784 59 T N -3.596 110.935 114.554 -0.039 0.000 3.025 59 T HA -0.061 4.288 4.350 -0.002 0.000 0.270 59 T C 1.433 176.291 174.700 0.264 0.000 1.126 59 T CA 0.960 63.097 62.100 0.063 0.000 1.105 59 T CB -0.971 67.862 68.868 -0.059 0.000 0.884 59 T HN 0.088 nan 8.240 nan 0.000 0.522 60 L N 0.009 121.251 121.223 0.031 0.000 2.616 60 L HA 0.266 4.605 4.340 -0.002 0.000 0.229 60 L C 2.483 179.095 176.870 -0.431 0.000 1.110 60 L CA -0.154 54.492 54.840 -0.323 0.000 0.884 60 L CB -0.066 41.556 42.059 -0.728 0.000 1.115 60 L HN 0.089 nan 8.230 nan 0.000 0.481 61 V N 0.782 120.679 119.914 -0.028 0.000 2.252 61 V HA -0.355 3.764 4.120 -0.002 0.000 0.249 61 V C 2.821 178.980 176.094 0.109 0.000 1.056 61 V CA 2.855 65.210 62.300 0.092 0.000 1.022 61 V CB -1.000 30.922 31.823 0.166 0.000 0.641 61 V HN 0.694 nan 8.190 nan 0.000 0.445 62 T N -3.303 111.354 114.554 0.170 0.000 2.881 62 T HA -0.200 4.148 4.350 -0.002 0.000 0.270 62 T C 1.693 176.512 174.700 0.199 0.000 1.068 62 T CA 1.969 64.201 62.100 0.220 0.000 1.131 62 T CB -0.604 68.487 68.868 0.371 0.000 0.871 62 T HN 0.481 nan 8.240 nan 0.000 0.479 63 T N 1.314 115.916 114.554 0.079 0.000 2.812 63 T HA 0.218 4.566 4.350 -0.002 0.000 0.264 63 T C 0.462 175.230 174.700 0.114 0.000 1.042 63 T CA 0.421 62.540 62.100 0.032 0.000 1.140 63 T CB -0.354 68.431 68.868 -0.138 0.000 0.870 63 T HN 0.308 nan 8.240 nan 0.000 0.445 69 Q N 0.617 120.345 119.800 -0.120 0.000 2.541 69 Q HA -0.076 4.263 4.340 -0.002 0.000 0.215 69 Q C 2.002 177.694 176.000 -0.513 0.000 0.977 69 Q CA 1.633 57.125 55.803 -0.519 0.000 0.934 69 Q CB -0.062 27.936 28.738 -1.233 0.000 0.988 69 Q HN 1.135 nan 8.270 nan 0.000 0.521 70 C N -1.680 117.456 119.300 -0.272 0.000 2.449 70 C HA 0.031 4.490 4.460 -0.002 0.000 0.283 70 C C 1.569 176.110 174.990 -0.749 0.000 1.453 70 C CA -0.360 58.396 59.018 -0.437 0.000 1.779 70 C CB -1.289 26.137 27.740 -0.523 0.000 1.779 70 C HN 0.256 nan 8.230 nan 0.000 0.546 71 F N 2.077 121.932 119.950 -0.158 0.000 2.765 71 F HA 0.216 4.741 4.527 -0.002 0.000 0.302 71 F C 1.523 177.313 175.800 -0.017 0.000 1.111 71 F CA -0.026 57.943 58.000 -0.053 0.000 1.359 71 F CB -0.454 38.567 39.000 0.035 0.000 1.097 71 F HN 0.034 nan 8.300 nan 0.000 0.577 72 S N 0.866 116.608 115.700 0.071 0.000 2.572 72 S HA 0.105 4.574 4.470 -0.002 0.000 0.279 72 S C 0.492 175.169 174.600 0.128 0.000 1.341 72 S CA -0.596 57.652 58.200 0.081 0.000 1.043 72 S CB 0.585 63.821 63.200 0.061 0.000 0.887 72 S HN 0.271 nan 8.310 nan 0.000 0.516 73 R N 2.052 122.590 120.500 0.064 0.000 2.242 73 R HA 0.171 4.510 4.340 -0.002 0.000 0.334 73 R C -1.579 174.713 176.300 -0.015 0.000 1.071 73 R CA -0.150 55.986 56.100 0.060 0.000 0.922 73 R CB 0.091 30.418 30.300 0.045 0.000 1.023 73 R HN 0.570 nan 8.270 nan 0.000 0.458 74 Y N 6.130 126.409 120.300 -0.035 0.000 2.341 74 Y HA 0.305 4.854 4.550 -0.002 0.000 0.340 74 Y C -1.712 174.137 175.900 -0.085 0.000 0.997 74 Y CA -2.262 55.798 58.100 -0.068 0.000 1.149 74 Y CB 1.394 39.814 38.460 -0.067 0.000 1.171 74 Y HN 0.618 nan 8.280 nan 0.000 0.494 75 P HA -0.065 nan 4.420 nan 0.000 0.267 75 P C 0.473 177.759 177.300 -0.023 0.000 1.200 75 P CA 0.277 63.359 63.100 -0.031 0.000 0.772 75 P CB 0.839 32.496 31.700 -0.071 0.000 0.855 76 D N 1.169 121.603 120.400 0.056 0.000 2.133 76 D HA -0.271 4.367 4.640 -0.002 0.000 0.195 76 D C 1.541 177.872 176.300 0.052 0.000 0.997 76 D CA 1.384 55.417 54.000 0.055 0.000 0.840 76 D CB -0.175 40.669 40.800 0.073 0.000 0.947 76 D HN 0.571 nan 8.370 nan 0.000 0.452 77 H N -0.573 118.518 119.070 0.035 0.000 2.545 77 H HA -0.000 4.555 4.556 -0.002 0.000 0.282 77 H C 1.254 176.630 175.328 0.078 0.000 1.020 77 H CA 0.676 56.748 56.048 0.041 0.000 1.243 77 H CB -0.359 29.423 29.762 0.033 0.000 1.377 77 H HN 0.340 nan 8.280 nan 0.000 0.581 78 M N 1.301 120.681 119.600 -0.368 0.000 2.356 78 M HA 0.095 4.574 4.480 -0.002 0.000 0.262 78 M C 1.937 178.258 176.300 0.035 0.000 1.097 78 M CA -0.091 55.144 55.300 -0.109 0.000 0.991 78 M CB 0.514 32.978 32.600 -0.227 0.000 1.450 78 M HN 0.194 nan 8.290 nan 0.000 0.495 79 K N 1.567 121.945 120.400 -0.036 0.000 2.173 79 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 79 K C 1.587 178.068 176.600 -0.199 0.000 1.046 79 K CA 1.726 57.961 56.287 -0.086 0.000 0.929 79 K CB -0.605 31.858 32.500 -0.062 0.000 0.720 79 K HN 0.480 nan 8.250 nan 0.000 0.453 80 R N 0.224 120.565 120.500 -0.265 0.000 2.316 80 R HA -0.013 4.326 4.340 -0.002 0.000 0.202 80 R C 0.765 176.759 176.300 -0.509 0.000 1.029 80 R CA 0.933 56.806 56.100 -0.379 0.000 1.018 80 R CB -0.349 29.704 30.300 -0.412 0.000 0.888 80 R HN 0.406 nan 8.270 nan 0.000 0.471 81 H N 0.047 119.009 119.070 -0.180 0.000 2.594 81 H HA 0.113 4.668 4.556 -0.002 0.000 0.279 81 H C -0.353 174.770 175.328 -0.341 0.000 1.042 81 H CA -0.310 55.619 56.048 -0.199 0.000 1.177 81 H CB 0.381 29.979 29.762 -0.273 0.000 1.524 81 H HN 0.159 nan 8.280 nan 0.000 0.537 82 D N 1.018 121.098 120.400 -0.534 0.000 2.517 82 D HA -0.057 4.582 4.640 -0.002 0.000 0.220 82 D C 1.071 177.103 176.300 -0.447 0.000 1.158 82 D CA -0.473 52.976 54.000 -0.919 0.000 0.992 82 D CB -0.484 39.695 40.800 -1.036 0.000 1.058 82 D HN 0.099 nan 8.370 nan 0.000 0.516 83 F N 3.092 122.729 119.950 -0.522 0.000 2.134 83 F HA -0.193 4.333 4.527 -0.002 0.000 0.299 83 F C 1.232 176.775 175.800 -0.428 0.000 1.097 83 F CA 1.428 59.133 58.000 -0.491 0.000 1.264 83 F CB -0.220 38.397 39.000 -0.638 0.000 1.001 83 F HN 0.180 nan 8.300 nan 0.000 0.479 84 F N 1.216 121.093 119.950 -0.121 0.000 2.065 84 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 84 F C 2.410 178.112 175.800 -0.162 0.000 1.112 84 F CA 1.996 59.911 58.000 -0.141 0.000 1.212 84 F CB -1.237 37.752 39.000 -0.019 0.000 0.975 84 F HN -0.113 nan 8.300 nan 0.000 0.476 85 K N 0.204 120.540 120.400 -0.106 0.000 2.155 85 K HA -0.102 4.216 4.320 -0.002 0.000 0.203 85 K C 2.284 178.849 176.600 -0.059 0.000 1.052 85 K CA 1.402 57.608 56.287 -0.136 0.000 0.948 85 K CB -0.463 31.889 32.500 -0.247 0.000 0.728 85 K HN 0.347 nan 8.250 nan 0.000 0.448 86 S N 1.099 116.678 115.700 -0.202 0.000 2.419 86 S HA -0.115 4.353 4.470 -0.002 0.000 0.233 86 S C 2.105 176.587 174.600 -0.197 0.000 1.016 86 S CA 1.037 59.116 58.200 -0.201 0.000 0.974 86 S CB -0.178 62.866 63.200 -0.260 0.000 0.786 86 S HN 0.279 nan 8.310 nan 0.000 0.492 87 A N 0.963 123.617 122.820 -0.277 0.000 2.208 87 A HA 0.393 4.712 4.320 -0.002 0.000 0.209 87 A C 1.012 178.610 177.584 0.024 0.000 1.161 87 A CA 0.176 52.111 52.037 -0.170 0.000 0.782 87 A CB -0.341 18.524 19.000 -0.226 0.000 0.816 87 A HN 0.493 nan 8.150 nan 0.000 0.477 88 M N -0.023 119.637 119.600 0.101 0.000 2.291 88 M HA 0.223 4.702 4.480 -0.002 0.000 0.324 88 M C -1.668 174.695 176.300 0.105 0.000 1.148 88 M CA -2.514 52.913 55.300 0.211 0.000 1.104 88 M CB 0.264 33.147 32.600 0.472 0.000 1.483 88 M HN -0.038 nan 8.290 nan 0.000 0.467 89 P HA -0.017 nan 4.420 nan 0.000 0.240 89 P C 0.407 177.814 177.300 0.178 0.000 1.190 89 P CA 0.948 64.164 63.100 0.193 0.000 0.781 89 P CB 0.300 31.994 31.700 -0.010 0.000 0.931 90 E N 0.622 120.878 120.200 0.093 0.000 2.160 90 E HA 0.079 4.428 4.350 -0.002 0.000 0.195 90 E C 1.462 178.101 176.600 0.065 0.000 0.991 90 E CA 1.377 57.819 56.400 0.070 0.000 0.810 90 E CB -0.951 28.779 29.700 0.050 0.000 0.742 90 E HN 0.373 nan 8.360 nan 0.000 0.466 91 G N -0.659 108.181 108.800 0.067 0.000 2.660 91 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.247 91 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.247 91 G C -0.955 173.994 174.900 0.081 0.000 1.328 91 G CA -0.471 44.622 45.100 -0.012 0.000 0.884 91 G HN 0.313 nan 8.290 nan 0.000 0.531 92 Y N -3.366 117.009 120.300 0.125 0.000 2.615 92 Y HA 0.767 5.316 4.550 -0.002 0.000 0.341 92 Y C -0.224 175.784 175.900 0.181 0.000 1.089 92 Y CA -1.594 56.615 58.100 0.182 0.000 1.049 92 Y CB 1.015 39.659 38.460 0.307 0.000 1.296 92 Y HN 0.783 nan 8.280 nan 0.000 0.470 93 V N 2.576 122.752 119.914 0.436 0.000 2.439 93 V HA 0.400 4.519 4.120 -0.002 0.000 0.282 93 V C -0.539 175.790 176.094 0.393 0.000 1.039 93 V CA -0.509 61.977 62.300 0.310 0.000 0.913 93 V CB 1.261 33.203 31.823 0.199 0.000 0.983 93 V HN 0.834 nan 8.190 nan 0.000 0.460 94 Q N 3.728 123.739 119.800 0.352 0.000 2.325 94 Q HA 0.514 4.853 4.340 -0.002 0.000 0.270 94 Q C -1.000 175.121 176.000 0.201 0.000 1.020 94 Q CA -0.496 55.497 55.803 0.316 0.000 0.785 94 Q CB 1.665 30.648 28.738 0.408 0.000 1.259 94 Q HN 0.813 nan 8.270 nan 0.000 0.452 95 E N 3.310 123.603 120.200 0.155 0.000 2.238 95 E HA 0.586 4.935 4.350 -0.002 0.000 0.267 95 E C -1.018 175.640 176.600 0.096 0.000 0.887 95 E CA -0.848 55.617 56.400 0.108 0.000 0.769 95 E CB 2.261 32.012 29.700 0.084 0.000 1.187 95 E HN 0.435 nan 8.360 nan 0.000 0.416 96 R N 0.787 121.326 120.500 0.065 0.000 2.774 96 R HA 0.548 4.887 4.340 -0.002 0.000 0.272 96 R C -1.159 175.117 176.300 -0.041 0.000 1.000 96 R CA -0.840 55.279 56.100 0.031 0.000 0.906 96 R CB 2.548 32.866 30.300 0.031 0.000 1.227 96 R HN 0.397 nan 8.270 nan 0.000 0.468 97 T N 2.169 116.659 114.554 -0.106 0.000 2.841 97 T HA 0.507 4.856 4.350 -0.002 0.000 0.285 97 T C -0.381 174.059 174.700 -0.434 0.000 0.991 97 T CA -0.492 61.425 62.100 -0.305 0.000 0.966 97 T CB 0.971 69.596 68.868 -0.405 0.000 0.962 97 T HN 0.305 nan 8.240 nan 0.000 0.438 98 I N 3.589 123.829 120.570 -0.551 0.000 2.382 98 I HA 0.409 4.578 4.170 -0.002 0.000 0.286 98 I C -0.912 174.757 176.117 -0.746 0.000 1.002 98 I CA -0.749 60.118 61.300 -0.722 0.000 1.135 98 I CB 1.076 38.573 38.000 -0.839 0.000 1.288 98 I HN 0.549 nan 8.210 nan 0.000 0.448 99 F N 6.053 125.763 119.950 -0.401 0.000 2.371 99 F HA 0.385 4.911 4.527 -0.002 0.000 0.363 99 F C -0.058 175.506 175.800 -0.393 0.000 1.122 99 F CA -0.421 57.405 58.000 -0.290 0.000 1.129 99 F CB 0.493 39.408 39.000 -0.141 0.000 1.173 99 F HN 0.239 nan 8.300 nan 0.000 0.489 100 F N 3.245 123.183 119.950 -0.020 0.000 2.421 100 F HA 0.220 4.746 4.527 -0.002 0.000 0.358 100 F C 0.734 176.533 175.800 -0.002 0.000 1.115 100 F CA -0.853 57.139 58.000 -0.013 0.000 1.160 100 F CB 0.691 39.675 39.000 -0.028 0.000 1.123 100 F HN 0.353 nan 8.300 nan 0.000 0.508 101 K N 4.062 124.545 120.400 0.138 0.000 2.530 101 K HA -0.118 4.200 4.320 -0.002 0.000 0.280 101 K C 0.218 176.862 176.600 0.074 0.000 1.004 101 K CA 0.498 56.833 56.287 0.079 0.000 1.071 101 K CB 0.149 32.685 32.500 0.060 0.000 0.876 101 K HN 0.724 nan 8.250 nan 0.000 0.487 102 D N 1.749 122.167 120.400 0.031 0.000 2.983 102 D HA -0.218 4.420 4.640 -0.002 0.000 0.225 102 D C -0.376 175.927 176.300 0.006 0.000 1.174 102 D CA 1.413 55.421 54.000 0.014 0.000 0.831 102 D CB -0.438 40.374 40.800 0.021 0.000 1.104 102 D HN 0.704 nan 8.370 nan 0.000 0.421 103 D N -2.043 118.351 120.400 -0.009 0.000 3.236 103 D HA 0.537 5.175 4.640 -0.002 0.000 0.325 103 D C 0.696 176.817 176.300 -0.298 0.000 1.352 103 D CA 0.280 54.225 54.000 -0.091 0.000 0.979 103 D CB 0.552 41.353 40.800 0.002 0.000 1.410 103 D HN 0.004 nan 8.370 nan 0.000 0.588 104 G N -0.809 107.457 108.800 -0.889 0.000 2.508 104 G HA2 0.488 4.447 3.960 -0.002 0.000 0.278 104 G HA3 0.488 4.447 3.960 -0.002 0.000 0.278 104 G C -0.518 173.849 174.900 -0.889 0.000 1.389 104 G CA -0.225 44.004 45.100 -1.452 0.000 1.050 104 G HN 0.674 nan 8.290 nan 0.000 0.522 105 N N -2.978 115.373 118.700 -0.583 0.000 2.277 105 N HA 0.467 5.206 4.740 -0.002 0.000 0.286 105 N C -1.882 173.805 175.510 0.294 0.000 1.140 105 N CA -0.829 52.167 53.050 -0.091 0.000 0.799 105 N CB 1.624 39.932 38.487 -0.299 0.000 1.596 105 N HN 0.325 nan 8.380 nan 0.000 0.473 106 Y N 0.137 120.544 120.300 0.179 0.000 2.387 106 Y HA 0.528 5.077 4.550 -0.002 0.000 0.336 106 Y C 0.003 175.862 175.900 -0.069 0.000 1.067 106 Y CA -1.015 57.166 58.100 0.135 0.000 1.114 106 Y CB 1.682 40.238 38.460 0.159 0.000 1.208 106 Y HN 0.432 nan 8.280 nan 0.000 0.458 107 K N 1.782 122.255 120.400 0.122 0.000 2.376 107 K HA 0.564 4.882 4.320 -0.002 0.000 0.257 107 K C -0.799 175.812 176.600 0.020 0.000 0.939 107 K CA -0.657 55.638 56.287 0.012 0.000 0.809 107 K CB 1.848 34.342 32.500 -0.010 0.000 1.121 107 K HN 0.780 nan 8.250 nan 0.000 0.425 108 T N -0.056 114.508 114.554 0.017 0.000 2.893 108 T HA 0.540 4.889 4.350 -0.002 0.000 0.291 108 T C -0.694 174.031 174.700 0.041 0.000 1.028 108 T CA -1.018 61.094 62.100 0.020 0.000 0.995 108 T CB 1.975 70.861 68.868 0.030 0.000 1.051 108 T HN 0.571 nan 8.240 nan 0.000 0.470 109 R N 1.125 121.651 120.500 0.043 0.000 2.532 109 R HA 0.732 5.071 4.340 -0.002 0.000 0.297 109 R C -1.496 174.849 176.300 0.075 0.000 0.984 109 R CA -0.597 55.542 56.100 0.064 0.000 0.884 109 R CB 1.510 31.839 30.300 0.049 0.000 1.182 109 R HN 1.035 nan 8.270 nan 0.000 0.442 110 A N 3.447 126.333 122.820 0.109 0.000 2.498 110 A HA 0.549 4.868 4.320 -0.002 0.000 0.298 110 A C -1.357 176.297 177.584 0.116 0.000 1.075 110 A CA -0.743 51.362 52.037 0.113 0.000 0.714 110 A CB 1.907 20.994 19.000 0.144 0.000 1.299 110 A HN 0.769 nan 8.150 nan 0.000 0.407 111 E N 0.509 120.754 120.200 0.074 0.000 2.191 111 E HA 0.517 4.865 4.350 -0.002 0.000 0.263 111 E C -1.505 175.075 176.600 -0.034 0.000 0.881 111 E CA -0.601 55.821 56.400 0.036 0.000 0.757 111 E CB 2.263 31.983 29.700 0.034 0.000 1.147 111 E HN 0.358 nan 8.360 nan 0.000 0.414 112 V N 4.722 124.530 119.914 -0.177 0.000 2.357 112 V HA 0.458 4.577 4.120 -0.002 0.000 0.284 112 V C -0.165 175.725 176.094 -0.339 0.000 1.018 112 V CA -0.471 61.643 62.300 -0.311 0.000 0.841 112 V CB 0.918 32.385 31.823 -0.593 0.000 0.991 112 V HN 0.678 nan 8.190 nan 0.000 0.437 113 K N 3.372 123.648 120.400 -0.206 0.000 2.617 113 K HA 0.593 4.912 4.320 -0.002 0.000 0.293 113 K C -1.666 174.849 176.600 -0.142 0.000 1.034 113 K CA -0.945 55.269 56.287 -0.121 0.000 0.884 113 K CB 1.410 33.895 32.500 -0.025 0.000 1.541 113 K HN 0.193 nan 8.250 nan 0.000 0.409 114 F N 1.232 121.172 119.950 -0.016 0.000 2.385 114 F HA 0.303 4.829 4.527 -0.003 0.000 0.336 114 F C 0.165 175.957 175.800 -0.012 0.000 1.100 114 F CA -0.014 57.976 58.000 -0.017 0.000 1.116 114 F CB 1.364 40.337 39.000 -0.044 0.000 1.166 114 F HN 0.326 nan 8.300 nan 0.000 0.511 115 E N 2.656 122.962 120.200 0.176 0.000 2.331 115 E HA 0.398 4.747 4.350 -0.002 0.000 0.243 115 E C 0.562 177.237 176.600 0.124 0.000 0.925 115 E CA -0.031 56.433 56.400 0.106 0.000 0.760 115 E CB 1.170 30.902 29.700 0.054 0.000 1.254 115 E HN 0.808 nan 8.360 nan 0.000 0.419 116 G N 4.289 113.153 108.800 0.106 0.000 2.527 116 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.268 116 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.268 116 G C 0.323 175.293 174.900 0.118 0.000 1.175 116 G CA 0.195 45.338 45.100 0.072 0.000 0.962 116 G HN 0.519 nan 8.290 nan 0.000 0.560 117 D N 1.417 121.879 120.400 0.103 0.000 2.328 117 D HA 0.218 4.857 4.640 -0.002 0.000 0.221 117 D C 0.766 177.243 176.300 0.295 0.000 1.072 117 D CA 1.023 55.104 54.000 0.135 0.000 0.850 117 D CB 0.123 40.950 40.800 0.046 0.000 0.922 117 D HN 0.324 nan 8.370 nan 0.000 0.516 118 T N 1.701 116.410 114.554 0.259 0.000 2.795 118 T HA 0.211 4.560 4.350 -0.002 0.000 0.282 118 T C 0.041 174.720 174.700 -0.036 0.000 0.980 118 T CA -0.623 61.555 62.100 0.130 0.000 1.012 118 T CB 2.100 71.001 68.868 0.055 0.000 0.936 118 T HN -0.062 nan 8.240 nan 0.000 0.457 119 L N 5.496 126.588 121.223 -0.217 0.000 2.278 119 L HA 0.481 4.819 4.340 -0.002 0.000 0.287 119 L C -0.836 175.943 176.870 -0.153 0.000 1.072 119 L CA -0.120 54.437 54.840 -0.472 0.000 0.819 119 L CB 0.394 42.304 42.059 -0.248 0.000 1.176 119 L HN 0.401 nan 8.230 nan 0.000 0.435 120 V N 5.309 125.132 119.914 -0.152 0.000 2.513 120 V HA 0.399 4.517 4.120 -0.002 0.000 0.299 120 V C -0.089 175.988 176.094 -0.028 0.000 1.035 120 V CA -0.872 61.397 62.300 -0.052 0.000 0.889 120 V CB 1.948 33.752 31.823 -0.031 0.000 0.988 120 V HN 0.784 nan 8.190 nan 0.000 0.440 121 N N 3.899 122.620 118.700 0.034 0.000 2.569 121 N HA 0.374 5.113 4.740 -0.002 0.000 0.254 121 N C -0.659 174.908 175.510 0.096 0.000 1.004 121 N CA -0.509 52.586 53.050 0.074 0.000 0.904 121 N CB 0.944 39.520 38.487 0.149 0.000 1.165 121 N HN 0.593 nan 8.380 nan 0.000 0.513 122 R N 3.300 123.842 120.500 0.070 0.000 2.255 122 R HA 0.545 4.884 4.340 -0.002 0.000 0.326 122 R C -0.448 175.901 176.300 0.082 0.000 0.986 122 R CA -0.535 55.607 56.100 0.071 0.000 0.847 122 R CB 1.079 31.405 30.300 0.044 0.000 1.111 122 R HN 0.492 nan 8.270 nan 0.000 0.452 123 I N 1.293 121.919 120.570 0.092 0.000 2.608 123 I HA 0.290 4.458 4.170 -0.002 0.000 0.295 123 I C -0.233 175.899 176.117 0.025 0.000 1.049 123 I CA -0.633 60.713 61.300 0.078 0.000 1.063 123 I CB 2.410 40.480 38.000 0.116 0.000 1.248 123 I HN 0.387 nan 8.210 nan 0.000 0.424 124 E N 5.664 125.865 120.200 0.002 0.000 2.176 124 E HA 0.606 4.955 4.350 -0.002 0.000 0.267 124 E C -1.379 175.183 176.600 -0.064 0.000 0.893 124 E CA -0.734 55.640 56.400 -0.043 0.000 0.761 124 E CB 2.954 32.638 29.700 -0.026 0.000 1.133 124 E HN 0.411 nan 8.360 nan 0.000 0.409 125 L N 3.057 124.200 121.223 -0.134 0.000 2.362 125 L HA 0.575 4.913 4.340 -0.002 0.000 0.275 125 L C -1.367 175.413 176.870 -0.150 0.000 0.998 125 L CA -0.780 53.967 54.840 -0.154 0.000 0.820 125 L CB 1.254 43.164 42.059 -0.249 0.000 1.270 125 L HN 0.239 nan 8.230 nan 0.000 0.415 126 K N 3.167 123.529 120.400 -0.065 0.000 2.463 126 K HA 0.730 5.049 4.320 -0.002 0.000 0.255 126 K C -0.789 175.879 176.600 0.114 0.000 0.942 126 K CA -0.324 55.963 56.287 -0.001 0.000 0.814 126 K CB 1.994 34.502 32.500 0.012 0.000 1.122 126 K HN 0.672 nan 8.250 nan 0.000 0.425 127 G N 4.566 113.478 108.800 0.187 0.000 2.461 127 G HA2 0.710 4.669 3.960 -0.002 0.000 0.323 127 G HA3 0.710 4.669 3.960 -0.002 0.000 0.323 127 G C -0.799 174.363 174.900 0.438 0.000 1.229 127 G CA -0.771 44.619 45.100 0.484 0.000 0.941 127 G HN 0.716 nan 8.290 nan 0.000 0.477 128 I N -1.545 119.274 120.570 0.415 0.000 3.095 128 I HA 0.671 4.840 4.170 -0.002 0.000 0.310 128 I C -0.550 175.594 176.117 0.044 0.000 1.196 128 I CA -1.043 60.398 61.300 0.236 0.000 0.985 128 I CB 2.652 40.718 38.000 0.111 0.000 1.250 128 I HN 0.443 nan 8.210 nan 0.000 0.446 129 D N 0.927 121.347 120.400 0.033 0.000 3.012 129 D HA -0.194 4.445 4.640 -0.002 0.000 0.222 129 D C -0.617 175.566 176.300 -0.195 0.000 1.167 129 D CA 1.167 55.120 54.000 -0.077 0.000 0.854 129 D CB -1.268 39.462 40.800 -0.115 0.000 1.107 129 D HN 0.435 nan 8.370 nan 0.000 0.421 130 F N 0.814 120.777 119.950 0.022 0.000 2.389 130 F HA 0.245 4.771 4.527 -0.002 0.000 0.337 130 F C 1.624 177.414 175.800 -0.016 0.000 1.112 130 F CA -0.084 57.905 58.000 -0.018 0.000 1.192 130 F CB 0.725 39.693 39.000 -0.053 0.000 1.185 130 F HN -0.409 nan 8.300 nan 0.000 0.552 131 K N 1.907 122.384 120.400 0.129 0.000 2.234 131 K HA 0.055 4.374 4.320 -0.002 0.000 0.282 131 K C 0.969 177.610 176.600 0.068 0.000 1.039 131 K CA -0.332 55.997 56.287 0.070 0.000 0.928 131 K CB 1.122 33.643 32.500 0.035 0.000 1.039 131 K HN 0.691 nan 8.250 nan 0.000 0.470 132 E N 2.270 122.502 120.200 0.054 0.000 2.160 132 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 132 E C 0.480 177.082 176.600 0.003 0.000 0.991 132 E CA 1.490 57.910 56.400 0.035 0.000 0.810 132 E CB 0.290 30.018 29.700 0.046 0.000 0.742 132 E HN 0.634 nan 8.360 nan 0.000 0.466 133 D N -1.010 119.396 120.400 0.008 0.000 2.402 133 D HA 0.066 4.705 4.640 -0.002 0.000 0.216 133 D C 0.769 177.067 176.300 -0.004 0.000 1.128 133 D CA -0.071 53.929 54.000 0.000 0.000 0.833 133 D CB 0.029 40.834 40.800 0.008 0.000 0.971 133 D HN 0.074 nan 8.370 nan 0.000 0.503 134 G N 0.673 109.471 108.800 -0.004 0.000 2.570 134 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.276 134 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.276 134 G C 0.933 175.811 174.900 -0.036 0.000 1.346 134 G CA -0.466 44.633 45.100 -0.002 0.000 1.034 134 G HN -0.021 nan 8.290 nan 0.000 0.512 135 N N -0.867 117.814 118.700 -0.031 0.000 2.381 135 N HA -0.081 4.658 4.740 -0.002 0.000 0.182 135 N C 1.996 177.409 175.510 -0.162 0.000 1.025 135 N CA 0.662 53.678 53.050 -0.057 0.000 0.888 135 N CB -0.030 38.451 38.487 -0.010 0.000 0.965 135 N HN 0.337 nan 8.380 nan 0.000 0.438 136 I N 0.773 121.204 120.570 -0.232 0.000 2.272 136 I HA -0.061 4.107 4.170 -0.002 0.000 0.235 136 I C 2.198 177.987 176.117 -0.546 0.000 1.071 136 I CA 0.601 61.633 61.300 -0.447 0.000 1.374 136 I CB -0.579 37.053 38.000 -0.612 0.000 1.121 136 I HN -0.051 nan 8.210 nan 0.000 0.420 137 L N 0.321 121.291 121.223 -0.420 0.000 2.275 137 L HA -0.079 4.260 4.340 -0.002 0.000 0.215 137 L C 2.200 178.870 176.870 -0.333 0.000 1.119 137 L CA 1.205 55.781 54.840 -0.440 0.000 0.790 137 L CB -0.959 40.942 42.059 -0.262 0.000 0.919 137 L HN 0.429 nan 8.230 nan 0.000 0.443 138 G N -2.769 105.905 108.800 -0.209 0.000 2.920 138 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.208 138 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.208 138 G C 0.343 175.242 174.900 -0.001 0.000 1.159 138 G CA -0.250 44.805 45.100 -0.075 0.000 0.784 138 G HN 0.542 nan 8.290 nan 0.000 0.535 139 H N -0.301 118.694 119.070 -0.124 0.000 2.672 139 H HA -0.111 4.444 4.556 -0.002 0.000 0.325 139 H C 0.536 175.830 175.328 -0.057 0.000 1.158 139 H CA 1.271 57.255 56.048 -0.107 0.000 1.134 139 H CB -1.153 28.546 29.762 -0.106 0.000 1.553 139 H HN 0.491 nan 8.280 nan 0.000 0.419 140 K N 0.738 121.149 120.400 0.018 0.000 2.414 140 K HA 0.297 4.615 4.320 -0.002 0.000 0.204 140 K C 0.654 177.280 176.600 0.044 0.000 1.026 140 K CA -0.034 56.273 56.287 0.033 0.000 1.108 140 K CB 1.150 33.660 32.500 0.018 0.000 0.855 140 K HN 0.151 nan 8.250 nan 0.000 0.517 141 L N 1.868 123.117 121.223 0.043 0.000 2.325 141 L HA 0.260 4.599 4.340 -0.002 0.000 0.279 141 L C 0.381 177.321 176.870 0.116 0.000 1.054 141 L CA -0.754 54.128 54.840 0.069 0.000 0.804 141 L CB 1.200 43.270 42.059 0.018 0.000 1.200 141 L HN 0.097 nan 8.230 nan 0.000 0.436 142 E N 0.936 121.214 120.200 0.131 0.000 2.404 142 E HA -0.059 4.290 4.350 -0.002 0.000 0.261 142 E C -0.991 175.737 176.600 0.214 0.000 1.074 142 E CA -0.154 56.340 56.400 0.156 0.000 0.917 142 E CB 0.665 30.443 29.700 0.130 0.000 0.965 142 E HN 0.345 nan 8.360 nan 0.000 0.433 143 Y N 4.241 124.592 120.300 0.084 0.000 2.667 143 Y HA 0.084 4.632 4.550 -0.002 0.000 0.340 143 Y C -0.814 175.140 175.900 0.090 0.000 1.303 143 Y CA -0.302 57.853 58.100 0.092 0.000 1.769 143 Y CB -0.931 37.567 38.460 0.065 0.000 1.804 143 Y HN 0.494 nan 8.280 nan 0.000 0.451 144 N N 0.649 119.324 118.700 -0.041 0.000 3.116 144 N HA 0.495 5.234 4.740 -0.002 0.000 0.244 144 N C -2.097 173.427 175.510 0.024 0.000 1.485 144 N CA -0.774 52.241 53.050 -0.057 0.000 0.884 144 N CB 0.727 39.229 38.487 0.025 0.000 1.415 144 N HN 0.090 nan 8.380 nan 0.000 0.524 145 C N 0.181 119.501 119.300 0.033 0.000 2.609 145 C HA 0.618 5.077 4.460 -0.002 0.000 0.313 145 C C -0.622 174.404 174.990 0.061 0.000 1.175 145 C CA -0.756 58.318 59.018 0.092 0.000 1.434 145 C CB 0.972 28.764 27.740 0.087 0.000 2.005 145 C HN 0.675 nan 8.230 nan 0.000 0.471 146 N N 0.746 119.491 118.700 0.075 0.000 2.434 146 N HA 0.410 5.149 4.740 -0.002 0.000 0.266 146 N C -0.271 175.099 175.510 -0.234 0.000 1.223 146 N CA -0.067 52.926 53.050 -0.095 0.000 0.972 146 N CB 1.086 39.475 38.487 -0.164 0.000 1.207 146 N HN 0.635 nan 8.380 nan 0.000 0.525 147 S N -0.011 115.488 115.700 -0.335 0.000 2.537 147 S HA 0.371 4.840 4.470 -0.002 0.000 0.275 147 S C -0.640 173.636 174.600 -0.541 0.000 1.272 147 S CA -0.360 57.678 58.200 -0.270 0.000 1.050 147 S CB 0.306 63.423 63.200 -0.137 0.000 0.961 147 S HN 0.458 nan 8.310 nan 0.000 0.496 148 H N 0.472 119.501 119.070 -0.068 0.000 2.985 148 H HA 0.473 5.027 4.556 -0.002 0.000 0.360 148 H C -0.734 174.501 175.328 -0.155 0.000 1.221 148 H CA -0.945 55.047 56.048 -0.093 0.000 1.121 148 H CB 1.105 30.807 29.762 -0.100 0.000 1.854 148 H HN 0.399 nan 8.280 nan 0.000 0.551 149 N N 0.456 119.132 118.700 -0.041 0.000 2.443 149 N HA 0.350 5.089 4.740 -0.002 0.000 0.295 149 N C -1.127 174.108 175.510 -0.458 0.000 1.076 149 N CA -0.493 52.399 53.050 -0.263 0.000 0.919 149 N CB 2.309 40.517 38.487 -0.465 0.000 1.176 149 N HN 0.162 nan 8.380 nan 0.000 0.487 150 V N 3.173 122.756 119.914 -0.551 0.000 2.357 150 V HA 0.294 4.413 4.120 -0.002 0.000 0.284 150 V C -0.916 174.913 176.094 -0.441 0.000 1.018 150 V CA -0.657 61.311 62.300 -0.553 0.000 0.841 150 V CB 0.099 31.540 31.823 -0.636 0.000 0.991 150 V HN 0.473 nan 8.190 nan 0.000 0.437 151 Y N 5.264 125.595 120.300 0.051 0.000 2.350 151 Y HA 0.582 5.131 4.550 -0.002 0.000 0.340 151 Y C 0.350 176.244 175.900 -0.010 0.000 1.006 151 Y CA -0.457 57.659 58.100 0.027 0.000 1.166 151 Y CB 0.967 39.436 38.460 0.016 0.000 1.168 151 Y HN 0.439 nan 8.280 nan 0.000 0.502 152 I N 4.984 125.540 120.570 -0.024 0.000 2.441 152 I HA 0.514 4.683 4.170 -0.002 0.000 0.295 152 I C -0.420 175.658 176.117 -0.066 0.000 0.994 152 I CA -0.627 60.605 61.300 -0.114 0.000 1.144 152 I CB 1.486 39.266 38.000 -0.368 0.000 1.314 152 I HN 0.503 nan 8.210 nan 0.000 0.445 153 M N 4.043 123.626 119.600 -0.028 0.000 2.550 153 M HA 0.576 5.055 4.480 -0.002 0.000 0.292 153 M C -0.519 175.762 176.300 -0.033 0.000 1.221 153 M CA -0.685 54.617 55.300 0.002 0.000 0.873 153 M CB 2.365 34.975 32.600 0.017 0.000 1.727 153 M HN 0.621 nan 8.290 nan 0.000 0.459 154 A N 0.846 123.662 122.820 -0.006 0.000 2.386 154 A HA 0.325 4.644 4.320 -0.002 0.000 0.248 154 A C -0.447 177.110 177.584 -0.045 0.000 1.082 154 A CA 0.073 52.089 52.037 -0.035 0.000 0.789 154 A CB 0.137 19.145 19.000 0.013 0.000 1.025 154 A HN 0.801 nan 8.150 nan 0.000 0.490 155 D N 1.203 121.558 120.400 -0.074 0.000 2.443 155 D HA 0.208 4.846 4.640 -0.002 0.000 0.281 155 D C 0.707 176.987 176.300 -0.033 0.000 1.210 155 D CA -0.303 53.665 54.000 -0.053 0.000 0.875 155 D CB 0.262 41.015 40.800 -0.079 0.000 1.125 155 D HN 0.560 nan 8.370 nan 0.000 0.503 156 K N 0.604 120.998 120.400 -0.010 0.000 2.103 156 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 156 K C 1.766 178.370 176.600 0.008 0.000 1.048 156 K CA 1.154 57.444 56.287 0.005 0.000 0.930 156 K CB 0.265 32.772 32.500 0.011 0.000 0.716 156 K HN 0.447 nan 8.250 nan 0.000 0.444 157 Q N 0.692 120.495 119.800 0.005 0.000 2.133 157 Q HA -0.178 4.161 4.340 -0.002 0.000 0.208 157 Q C 1.070 177.078 176.000 0.013 0.000 0.991 157 Q CA 1.530 57.339 55.803 0.009 0.000 0.867 157 Q CB -0.051 28.692 28.738 0.007 0.000 0.911 157 Q HN 0.257 nan 8.270 nan 0.000 0.417 158 K N -0.009 120.397 120.400 0.009 0.000 2.455 158 K HA 0.090 4.409 4.320 -0.002 0.000 0.206 158 K C -0.248 176.372 176.600 0.033 0.000 1.027 158 K CA -0.129 56.170 56.287 0.020 0.000 1.113 158 K CB 0.466 32.976 32.500 0.016 0.000 0.850 158 K HN 0.088 nan 8.250 nan 0.000 0.503 159 N N 0.805 119.524 118.700 0.032 0.000 2.727 159 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 159 N C -0.464 175.101 175.510 0.092 0.000 1.048 159 N CA 1.064 54.152 53.050 0.064 0.000 0.714 159 N CB -0.834 37.702 38.487 0.082 0.000 0.959 159 N HN 0.495 nan 8.380 nan 0.000 0.544 160 G N -0.997 107.780 108.800 -0.038 0.000 3.085 160 G HA2 0.755 4.713 3.960 -0.002 0.000 0.264 160 G HA3 0.755 4.713 3.960 -0.002 0.000 0.264 160 G C -0.564 174.053 174.900 -0.472 0.000 1.206 160 G CA -0.305 44.625 45.100 -0.283 0.000 0.809 160 G HN 0.589 nan 8.290 nan 0.000 0.592 161 I N -2.901 117.279 120.570 -0.650 0.000 2.934 161 I HA 0.745 4.914 4.170 -0.002 0.000 0.306 161 I C -1.283 174.684 176.117 -0.250 0.000 1.110 161 I CA -1.240 59.783 61.300 -0.460 0.000 1.019 161 I CB 2.665 40.278 38.000 -0.646 0.000 1.227 161 I HN 0.037 nan 8.210 nan 0.000 0.434 162 K N 3.023 123.346 120.400 -0.128 0.000 2.292 162 K HA 0.734 5.053 4.320 -0.002 0.000 0.257 162 K C -1.393 175.211 176.600 0.006 0.000 0.940 162 K CA -0.703 55.564 56.287 -0.033 0.000 0.811 162 K CB 2.795 35.295 32.500 0.000 0.000 1.120 162 K HN 0.568 nan 8.250 nan 0.000 0.428 163 V N 3.648 123.600 119.914 0.063 0.000 2.709 163 V HA 0.468 4.587 4.120 -0.002 0.000 0.308 163 V C -0.435 175.740 176.094 0.134 0.000 1.062 163 V CA -1.079 61.300 62.300 0.133 0.000 0.901 163 V CB 2.110 34.059 31.823 0.209 0.000 1.003 163 V HN 0.916 nan 8.190 nan 0.000 0.425 164 N N 3.223 122.028 118.700 0.177 0.000 2.277 164 N HA 0.759 5.498 4.740 -0.002 0.000 0.286 164 N C -1.345 174.320 175.510 0.259 0.000 1.140 164 N CA -0.435 52.610 53.050 -0.009 0.000 0.799 164 N CB 3.405 41.796 38.487 -0.161 0.000 1.596 164 N HN 0.639 nan 8.380 nan 0.000 0.473 165 F N -2.142 117.738 119.950 -0.117 0.000 2.842 165 F HA 0.541 5.067 4.527 -0.002 0.000 0.319 165 F C -1.821 173.888 175.800 -0.152 0.000 1.159 165 F CA -1.077 56.885 58.000 -0.064 0.000 0.902 165 F CB 1.104 40.042 39.000 -0.104 0.000 1.311 165 F HN 0.306 nan 8.300 nan 0.000 0.453 166 K N 2.130 122.560 120.400 0.050 0.000 2.292 166 K HA 0.675 4.994 4.320 -0.002 0.000 0.257 166 K C -1.457 174.996 176.600 -0.245 0.000 0.940 166 K CA -0.854 55.377 56.287 -0.093 0.000 0.811 166 K CB 2.337 34.821 32.500 -0.026 0.000 1.120 166 K HN 0.451 nan 8.250 nan 0.000 0.428 167 I N 3.098 123.440 120.570 -0.381 0.000 2.404 167 I HA 0.325 4.494 4.170 -0.002 0.000 0.293 167 I C -0.116 175.737 176.117 -0.439 0.000 0.992 167 I CA -0.739 60.095 61.300 -0.776 0.000 1.149 167 I CB 1.578 39.214 38.000 -0.607 0.000 1.315 167 I HN 0.485 nan 8.210 nan 0.000 0.446 168 R N 5.404 125.772 120.500 -0.219 0.000 2.288 168 R HA 0.386 4.724 4.340 -0.002 0.000 0.326 168 R C -0.625 175.684 176.300 0.015 0.000 0.959 168 R CA -0.699 55.410 56.100 0.016 0.000 0.834 168 R CB 1.122 31.525 30.300 0.172 0.000 1.157 168 R HN 0.474 nan 8.270 nan 0.000 0.470 169 H N 1.939 121.104 119.070 0.159 0.000 2.548 169 H HA 0.166 4.721 4.556 -0.002 0.000 0.331 169 H C -0.008 175.396 175.328 0.127 0.000 1.093 169 H CA -0.392 55.751 56.048 0.158 0.000 1.367 169 H CB 1.016 30.883 29.762 0.174 0.000 1.455 169 H HN 0.363 nan 8.280 nan 0.000 0.519 170 N N 3.366 122.207 118.700 0.235 0.000 2.497 170 N HA 0.122 4.860 4.740 -0.002 0.000 0.271 170 N C 0.365 175.961 175.510 0.142 0.000 1.142 170 N CA -0.027 53.117 53.050 0.156 0.000 0.965 170 N CB 1.263 39.823 38.487 0.123 0.000 1.077 170 N HN 0.437 nan 8.380 nan 0.000 0.462 171 I N 1.339 121.976 120.570 0.113 0.000 2.499 171 I HA 0.072 4.241 4.170 -0.002 0.000 0.296 171 I C 1.624 177.786 176.117 0.075 0.000 0.992 171 I CA -0.467 60.887 61.300 0.090 0.000 1.297 171 I CB 1.119 39.165 38.000 0.077 0.000 1.410 171 I HN 0.433 nan 8.210 nan 0.000 0.507 172 E N 2.260 122.500 120.200 0.066 0.000 2.209 172 E HA -0.238 4.111 4.350 -0.002 0.000 0.196 172 E C 0.818 177.446 176.600 0.048 0.000 0.993 172 E CA 1.275 57.710 56.400 0.058 0.000 0.819 172 E CB -0.086 29.645 29.700 0.053 0.000 0.745 172 E HN 0.702 nan 8.360 nan 0.000 0.477 173 D N -0.831 119.596 120.400 0.044 0.000 2.349 173 D HA 0.003 4.642 4.640 -0.002 0.000 0.224 173 D C 1.277 177.600 176.300 0.038 0.000 1.029 173 D CA 0.781 54.803 54.000 0.037 0.000 0.879 173 D CB 0.311 41.131 40.800 0.033 0.000 0.906 173 D HN 0.217 nan 8.370 nan 0.000 0.528 174 G N -0.856 107.972 108.800 0.045 0.000 2.213 174 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.226 174 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.226 174 G C 0.474 175.402 174.900 0.047 0.000 0.992 174 G CA 0.312 45.439 45.100 0.044 0.000 0.632 174 G HN 0.603 nan 8.290 nan 0.000 0.511 175 S N -1.292 114.439 115.700 0.051 0.000 2.598 175 S HA 0.749 5.218 4.470 -0.002 0.000 0.267 175 S C 0.207 174.850 174.600 0.071 0.000 1.189 175 S CA 0.454 58.686 58.200 0.054 0.000 1.010 175 S CB 1.483 64.713 63.200 0.050 0.000 1.084 175 S HN 1.569 nan 8.310 nan 0.000 0.541 176 V N 1.312 121.272 119.914 0.077 0.000 2.841 176 V HA 0.652 4.771 4.120 -0.002 0.000 0.310 176 V C -1.584 174.580 176.094 0.116 0.000 1.090 176 V CA -0.599 61.762 62.300 0.101 0.000 0.930 176 V CB 2.009 33.886 31.823 0.090 0.000 1.014 176 V HN 0.912 nan 8.190 nan 0.000 0.425 177 Q N 4.573 124.473 119.800 0.167 0.000 2.400 177 Q HA 0.518 4.857 4.340 -0.002 0.000 0.255 177 Q C -1.155 174.978 176.000 0.221 0.000 1.008 177 Q CA -0.280 55.646 55.803 0.204 0.000 0.841 177 Q CB 1.426 30.318 28.738 0.258 0.000 1.220 177 Q HN 0.856 nan 8.270 nan 0.000 0.474 178 L N 3.307 124.617 121.223 0.145 0.000 2.380 178 L HA 0.684 5.023 4.340 -0.002 0.000 0.273 178 L C -0.927 175.977 176.870 0.057 0.000 1.138 178 L CA 0.400 55.286 54.840 0.076 0.000 0.832 178 L CB 0.986 43.070 42.059 0.042 0.000 1.124 178 L HN 0.743 nan 8.230 nan 0.000 0.454 179 A N 4.577 127.359 122.820 -0.063 0.000 2.545 179 A HA 0.403 4.722 4.320 -0.002 0.000 0.300 179 A C -0.975 176.519 177.584 -0.151 0.000 1.252 179 A CA -0.722 51.143 52.037 -0.287 0.000 0.753 179 A CB 0.031 18.843 19.000 -0.313 0.000 1.144 179 A HN 0.704 nan 8.150 nan 0.000 0.457 180 D N 2.122 122.451 120.400 -0.119 0.000 2.317 180 D HA 0.241 4.879 4.640 -0.002 0.000 0.252 180 D C -0.611 175.617 176.300 -0.119 0.000 1.174 180 D CA 0.711 54.683 54.000 -0.048 0.000 0.866 180 D CB 0.664 41.542 40.800 0.131 0.000 1.127 180 D HN 0.548 nan 8.370 nan 0.000 0.467 181 H N 1.704 120.415 119.070 -0.600 0.000 2.488 181 H HA 0.283 4.837 4.556 -0.002 0.000 0.322 181 H C -0.742 174.131 175.328 -0.759 0.000 1.078 181 H CA -0.193 55.414 56.048 -0.735 0.000 1.260 181 H CB 0.489 29.338 29.762 -1.522 0.000 1.425 181 H HN 0.288 nan 8.280 nan 0.000 0.471 182 Y N 1.544 121.756 120.300 -0.147 0.000 2.350 182 Y HA 0.336 4.885 4.550 -0.002 0.000 0.338 182 Y C 0.058 175.941 175.900 -0.028 0.000 0.961 182 Y CA -0.654 57.421 58.100 -0.042 0.000 1.100 182 Y CB 1.726 40.209 38.460 0.038 0.000 1.179 182 Y HN 0.556 nan 8.280 nan 0.000 0.454 183 Q N 2.876 122.742 119.800 0.111 0.000 2.389 183 Q HA 0.619 4.958 4.340 -0.002 0.000 0.277 183 Q C -1.909 174.151 176.000 0.100 0.000 1.082 183 Q CA -0.929 54.947 55.803 0.122 0.000 0.810 183 Q CB 2.349 31.194 28.738 0.179 0.000 1.374 183 Q HN 0.790 nan 8.270 nan 0.000 0.422 184 Q N 1.912 121.763 119.800 0.084 0.000 2.331 184 Q HA 0.529 4.868 4.340 -0.002 0.000 0.272 184 Q C -1.632 174.388 176.000 0.033 0.000 1.062 184 Q CA -0.876 54.946 55.803 0.032 0.000 0.806 184 Q CB 2.257 31.016 28.738 0.036 0.000 1.312 184 Q HN 0.531 nan 8.270 nan 0.000 0.431 185 N N 0.652 119.307 118.700 -0.074 0.000 2.258 185 N HA 0.636 5.375 4.740 -0.002 0.000 0.299 185 N C -1.572 173.891 175.510 -0.078 0.000 1.047 185 N CA -0.560 52.459 53.050 -0.052 0.000 0.814 185 N CB 2.216 40.565 38.487 -0.230 0.000 1.413 185 N HN 0.619 nan 8.380 nan 0.000 0.478 186 T N -1.863 112.798 114.554 0.178 0.000 2.933 186 T HA 0.594 4.943 4.350 -0.002 0.000 0.305 186 T C -3.122 171.807 174.700 0.381 0.000 1.092 186 T CA -2.001 60.237 62.100 0.231 0.000 1.008 186 T CB 2.316 71.265 68.868 0.135 0.000 1.102 186 T HN 0.152 nan 8.240 nan 0.000 0.469 187 P HA 0.294 nan 4.420 nan 0.000 0.269 187 P C 0.436 177.847 177.300 0.185 0.000 1.209 187 P CA -0.442 62.818 63.100 0.267 0.000 0.776 187 P CB 1.164 32.966 31.700 0.169 0.000 0.876 188 I N 0.877 121.539 120.570 0.155 0.000 2.585 188 I HA 0.030 4.199 4.170 -0.002 0.000 0.254 188 I C 1.701 177.865 176.117 0.078 0.000 1.129 188 I CA 0.795 62.160 61.300 0.108 0.000 1.455 188 I CB -0.463 37.590 38.000 0.088 0.000 1.111 188 I HN 0.436 nan 8.210 nan 0.000 0.433 189 G N -0.383 108.459 108.800 0.069 0.000 2.588 189 G HA2 0.001 3.960 3.960 -0.002 0.000 0.281 189 G HA3 0.001 3.960 3.960 -0.002 0.000 0.281 189 G C -0.100 174.828 174.900 0.046 0.000 1.236 189 G CA -0.089 45.040 45.100 0.048 0.000 0.969 189 G HN 0.057 nan 8.290 nan 0.000 0.504 190 D N -1.211 119.209 120.400 0.033 0.000 2.369 190 D HA 0.166 4.804 4.640 -0.002 0.000 0.211 190 D C 1.568 177.880 176.300 0.021 0.000 1.077 190 D CA 0.104 54.123 54.000 0.030 0.000 0.842 190 D CB -0.076 40.739 40.800 0.025 0.000 0.947 190 D HN 0.451 nan 8.370 nan 0.000 0.509 191 G N 1.420 110.228 108.800 0.014 0.000 2.664 191 G HA2 0.260 4.219 3.960 -0.002 0.000 0.242 191 G HA3 0.260 4.219 3.960 -0.002 0.000 0.242 191 G C -2.094 172.805 174.900 -0.002 0.000 1.225 191 G CA -0.720 44.381 45.100 0.002 0.000 0.849 191 G HN 0.078 nan 8.290 nan 0.000 0.581 192 P HA 0.325 nan 4.420 nan 0.000 0.275 192 P C -0.206 177.073 177.300 -0.035 0.000 1.228 192 P CA -0.178 62.915 63.100 -0.012 0.000 0.786 192 P CB 1.448 33.139 31.700 -0.015 0.000 0.927 193 V N 0.050 119.948 119.914 -0.026 0.000 3.074 193 V HA 0.530 4.649 4.120 -0.002 0.000 0.314 193 V C -0.267 175.808 176.094 -0.032 0.000 1.117 193 V CA -1.343 60.911 62.300 -0.078 0.000 1.014 193 V CB 1.671 33.428 31.823 -0.109 0.000 1.057 193 V HN 0.278 nan 8.190 nan 0.000 0.438 194 L N 2.640 123.821 121.223 -0.070 0.000 2.278 194 L HA 0.456 4.795 4.340 -0.002 0.000 0.287 194 L C -0.456 176.458 176.870 0.074 0.000 1.072 194 L CA -0.227 54.589 54.840 -0.040 0.000 0.819 194 L CB 0.872 42.855 42.059 -0.127 0.000 1.176 194 L HN 0.491 nan 8.230 nan 0.000 0.435 195 L N 6.589 127.850 121.223 0.063 0.000 2.260 195 L HA 0.428 4.767 4.340 -0.002 0.000 0.289 195 L C -1.849 175.080 176.870 0.097 0.000 1.057 195 L CA -1.679 53.210 54.840 0.082 0.000 0.811 195 L CB 0.996 43.089 42.059 0.056 0.000 1.184 195 L HN 0.409 nan 8.230 nan 0.000 0.429 196 P HA 0.238 nan 4.420 nan 0.000 0.282 196 P C -1.038 176.432 177.300 0.283 0.000 1.259 196 P CA -0.612 62.681 63.100 0.321 0.000 0.826 196 P CB 1.536 33.467 31.700 0.385 0.000 1.064 197 D N 0.626 121.209 120.400 0.306 0.000 2.354 197 D HA 0.142 4.781 4.640 -0.002 0.000 0.247 197 D C 0.192 176.575 176.300 0.138 0.000 1.138 197 D CA 0.016 54.084 54.000 0.112 0.000 0.958 197 D CB 0.260 41.052 40.800 -0.012 0.000 1.144 197 D HN 0.259 nan 8.370 nan 0.000 0.458 198 N N 1.586 120.353 118.700 0.111 0.000 2.412 198 N HA 0.034 4.773 4.740 -0.002 0.000 0.258 198 N C 0.115 175.750 175.510 0.208 0.000 1.236 198 N CA 0.616 53.748 53.050 0.137 0.000 0.882 198 N CB 0.178 38.724 38.487 0.100 0.000 1.066 198 N HN 0.446 nan 8.380 nan 0.000 0.465 199 H N -0.753 118.370 119.070 0.088 0.000 2.917 199 H HA 0.422 4.976 4.556 -0.002 0.000 0.269 199 H C -1.306 174.130 175.328 0.180 0.000 1.488 199 H CA -0.841 55.259 56.048 0.087 0.000 1.173 199 H CB 0.685 30.404 29.762 -0.072 0.000 1.868 199 H HN 0.505 nan 8.280 nan 0.000 0.600 200 Y N -0.469 119.779 120.300 -0.087 0.000 2.644 200 Y HA 0.705 5.254 4.550 -0.002 0.000 0.338 200 Y C -1.882 173.887 175.900 -0.218 0.000 1.119 200 Y CA -1.510 56.409 58.100 -0.302 0.000 1.060 200 Y CB 1.376 39.533 38.460 -0.505 0.000 1.294 200 Y HN 0.544 nan 8.280 nan 0.000 0.472 201 L N 2.407 123.511 121.223 -0.198 0.000 2.341 201 L HA 0.558 4.896 4.340 -0.002 0.000 0.278 201 L C -0.173 176.625 176.870 -0.121 0.000 1.005 201 L CA -1.021 53.682 54.840 -0.229 0.000 0.818 201 L CB 2.053 43.994 42.059 -0.196 0.000 1.259 201 L HN 0.793 nan 8.230 nan 0.000 0.418 202 S N 2.127 117.766 115.700 -0.103 0.000 2.452 202 S HA 0.508 4.977 4.470 -0.002 0.000 0.284 202 S C -0.480 174.096 174.600 -0.040 0.000 1.171 202 S CA -0.493 57.705 58.200 -0.003 0.000 1.064 202 S CB 0.110 63.327 63.200 0.029 0.000 0.967 202 S HN 0.657 nan 8.310 nan 0.000 0.484 203 C N 4.732 124.005 119.300 -0.045 0.000 2.561 203 C HA 0.808 5.267 4.460 -0.002 0.000 0.319 203 C C -0.487 174.507 174.990 0.006 0.000 1.198 203 C CA -0.879 58.122 59.018 -0.028 0.000 1.665 203 C CB 0.947 28.637 27.740 -0.084 0.000 2.258 203 C HN 0.910 nan 8.230 nan 0.000 0.493 204 Q N 0.938 120.771 119.800 0.054 0.000 2.315 204 Q HA 0.750 5.089 4.340 -0.002 0.000 0.273 204 Q C -1.630 174.424 176.000 0.090 0.000 1.053 204 Q CA -0.226 55.618 55.803 0.068 0.000 0.817 204 Q CB 1.909 30.702 28.738 0.093 0.000 1.326 204 Q HN 0.656 nan 8.270 nan 0.000 0.423 205 S N 1.074 116.814 115.700 0.066 0.000 2.557 205 S HA 0.825 5.294 4.470 -0.002 0.000 0.291 205 S C -1.269 173.354 174.600 0.038 0.000 1.116 205 S CA -0.667 57.565 58.200 0.053 0.000 0.992 205 S CB 1.808 65.040 63.200 0.054 0.000 1.028 205 S HN 0.787 nan 8.310 nan 0.000 0.484 206 A N 3.670 126.508 122.820 0.031 0.000 2.304 206 A HA 0.771 5.089 4.320 -0.002 0.000 0.314 206 A C -0.665 176.902 177.584 -0.028 0.000 1.187 206 A CA -0.627 51.419 52.037 0.014 0.000 0.810 206 A CB 0.344 19.375 19.000 0.053 0.000 1.183 206 A HN 0.803 nan 8.150 nan 0.000 0.487 207 L N 2.514 123.675 121.223 -0.103 0.000 2.322 207 L HA 0.743 5.081 4.340 -0.002 0.000 0.279 207 L C 0.525 177.354 176.870 -0.068 0.000 1.036 207 L CA -0.363 54.347 54.840 -0.217 0.000 0.807 207 L CB 1.803 43.449 42.059 -0.688 0.000 1.226 207 L HN 0.917 nan 8.230 nan 0.000 0.433 208 S N 1.349 117.104 115.700 0.091 0.000 2.688 208 S HA 0.677 5.146 4.470 -0.002 0.000 0.275 208 S C -1.348 173.391 174.600 0.233 0.000 1.175 208 S CA -1.144 57.187 58.200 0.219 0.000 0.818 208 S CB 2.547 65.811 63.200 0.107 0.000 1.157 208 S HN 0.381 nan 8.310 nan 0.000 0.482 209 K N 0.818 121.307 120.400 0.149 0.000 2.328 209 K HA 0.496 4.815 4.320 -0.002 0.000 0.246 209 K C -1.653 175.075 176.600 0.214 0.000 0.955 209 K CA -0.545 55.828 56.287 0.143 0.000 0.817 209 K CB 1.760 34.262 32.500 0.003 0.000 1.208 209 K HN 0.798 nan 8.250 nan 0.000 0.432 210 D N 3.423 124.045 120.400 0.371 0.000 2.316 210 D HA 0.125 4.764 4.640 -0.002 0.000 0.245 210 D C -1.355 174.963 176.300 0.029 0.000 1.171 210 D CA -2.097 51.940 54.000 0.061 0.000 0.856 210 D CB 1.212 41.923 40.800 -0.147 0.000 1.090 210 D HN 0.102 nan 8.370 nan 0.000 0.476 211 P HA -0.125 nan 4.420 nan 0.000 0.221 211 P C 0.332 177.620 177.300 -0.020 0.000 1.145 211 P CA 0.770 63.875 63.100 0.009 0.000 0.795 211 P CB 0.470 32.173 31.700 0.005 0.000 0.775 212 N N -0.261 118.408 118.700 -0.051 0.000 2.280 212 N HA 0.016 4.755 4.740 -0.002 0.000 0.192 212 N C 0.272 175.719 175.510 -0.104 0.000 1.109 212 N CA 0.255 53.266 53.050 -0.064 0.000 0.855 212 N CB 0.162 38.613 38.487 -0.059 0.000 0.974 212 N HN 0.234 nan 8.380 nan 0.000 0.482 213 E N 1.367 121.462 120.200 -0.175 0.000 2.115 213 E HA 0.170 4.519 4.350 -0.002 0.000 0.282 213 E C 0.468 176.983 176.600 -0.142 0.000 0.987 213 E CA -0.281 55.948 56.400 -0.285 0.000 0.797 213 E CB 0.667 29.900 29.700 -0.778 0.000 1.086 213 E HN -0.232 nan 8.360 nan 0.000 0.397 214 K N 3.296 123.655 120.400 -0.068 0.000 2.356 214 K HA 0.169 4.488 4.320 -0.002 0.000 0.195 214 K C 0.235 176.865 176.600 0.049 0.000 1.037 214 K CA 0.226 56.514 56.287 0.003 0.000 1.014 214 K CB 0.144 32.642 32.500 -0.002 0.000 0.815 214 K HN 0.388 nan 8.250 nan 0.000 0.507 215 R N 1.548 122.075 120.500 0.045 0.000 2.615 215 R HA 0.073 4.411 4.340 -0.002 0.000 0.270 215 R C -0.019 176.431 176.300 0.250 0.000 1.081 215 R CA -0.518 55.650 56.100 0.113 0.000 1.154 215 R CB 0.334 30.688 30.300 0.089 0.000 1.063 215 R HN -0.059 nan 8.270 nan 0.000 0.519 216 D N 2.075 122.636 120.400 0.269 0.000 2.417 216 D HA 0.000 4.639 4.640 -0.002 0.000 0.250 216 D C -0.435 176.183 176.300 0.530 0.000 1.166 216 D CA 0.682 54.909 54.000 0.379 0.000 0.881 216 D CB 0.359 41.364 40.800 0.341 0.000 1.164 216 D HN 0.547 nan 8.370 nan 0.000 0.467 217 H N 1.419 120.566 119.070 0.127 0.000 2.918 217 H HA 0.545 5.101 4.556 -0.001 0.000 0.303 217 H C -1.575 173.181 175.328 -0.954 0.000 1.380 217 H CA -1.122 54.736 56.048 -0.316 0.000 1.134 217 H CB 1.016 30.688 29.762 -0.151 0.000 1.842 217 H HN 0.428 nan 8.280 nan 0.000 0.533 218 M N 1.941 120.984 119.600 -0.928 0.000 2.322 218 M HA 0.453 4.932 4.480 -0.002 0.000 0.285 218 M C -2.178 174.078 176.300 -0.075 0.000 1.119 218 M CA -0.710 54.218 55.300 -0.619 0.000 0.953 218 M CB 2.175 34.308 32.600 -0.778 0.000 1.701 218 M HN 0.374 nan 8.290 nan 0.000 0.479 219 V N 5.019 124.948 119.914 0.025 0.000 2.435 219 V HA 0.644 4.762 4.120 -0.002 0.000 0.290 219 V C -0.987 175.140 176.094 0.054 0.000 1.030 219 V CA -0.696 61.633 62.300 0.049 0.000 0.881 219 V CB 1.618 33.475 31.823 0.058 0.000 0.983 219 V HN 0.772 nan 8.190 nan 0.000 0.445 220 L N 6.178 127.438 121.223 0.062 0.000 2.410 220 L HA 0.764 5.102 4.340 -0.002 0.000 0.270 220 L C -1.270 175.595 176.870 -0.008 0.000 0.983 220 L CA -0.461 54.422 54.840 0.071 0.000 0.822 220 L CB 1.763 43.964 42.059 0.237 0.000 1.285 220 L HN 0.610 nan 8.230 nan 0.000 0.409 221 L N 4.323 125.525 121.223 -0.035 0.000 2.349 221 L HA 0.666 5.004 4.340 -0.002 0.000 0.278 221 L C -0.956 175.819 176.870 -0.159 0.000 0.996 221 L CA 0.133 54.899 54.840 -0.124 0.000 0.825 221 L CB 1.511 43.531 42.059 -0.065 0.000 1.243 221 L HN 0.824 nan 8.230 nan 0.000 0.412 222 E N 3.734 123.747 120.200 -0.310 0.000 2.288 222 E HA 0.590 4.939 4.350 -0.002 0.000 0.268 222 E C -1.885 174.413 176.600 -0.503 0.000 0.885 222 E CA -0.637 55.618 56.400 -0.241 0.000 0.767 222 E CB 1.527 31.174 29.700 -0.087 0.000 1.220 222 E HN 0.519 nan 8.360 nan 0.000 0.427 223 F N 2.284 122.246 119.950 0.021 0.000 2.539 223 F HA 0.477 5.002 4.527 -0.002 0.000 0.318 223 F C -0.801 175.001 175.800 0.002 0.000 1.135 223 F CA -0.707 57.307 58.000 0.025 0.000 0.915 223 F CB 2.030 41.043 39.000 0.022 0.000 1.176 223 F HN 0.135 nan 8.300 nan 0.000 0.440 224 V N 2.252 122.262 119.914 0.161 0.000 2.623 224 V HA 0.633 4.752 4.120 -0.002 0.000 0.304 224 V C -0.666 175.438 176.094 0.016 0.000 1.054 224 V CA -0.606 61.724 62.300 0.049 0.000 0.882 224 V CB 2.289 34.105 31.823 -0.011 0.000 1.002 224 V HN 0.787 nan 8.190 nan 0.000 0.424 225 T N 3.580 118.101 114.554 -0.054 0.000 2.848 225 T HA 0.711 5.060 4.350 -0.002 0.000 0.285 225 T C 0.042 174.578 174.700 -0.274 0.000 0.995 225 T CA -0.285 61.741 62.100 -0.124 0.000 0.970 225 T CB 1.793 70.615 68.868 -0.076 0.000 0.976 225 T HN 0.961 nan 8.240 nan 0.000 0.441 226 A N 2.273 124.827 122.820 -0.443 0.000 2.371 226 A HA 0.879 5.198 4.320 -0.002 0.000 0.257 226 A C 0.330 177.612 177.584 -0.504 0.000 1.089 226 A CA -0.204 51.464 52.037 -0.615 0.000 0.794 226 A CB 0.107 18.328 19.000 -1.298 0.000 1.029 226 A HN 1.235 nan 8.150 nan 0.000 0.488 227 A N -0.228 122.220 122.820 -0.621 0.000 2.515 227 A HA 0.805 5.124 4.320 -0.002 0.000 0.299 227 A C 0.632 177.879 177.584 -0.561 0.000 1.179 227 A CA -0.018 51.668 52.037 -0.586 0.000 0.656 227 A CB 0.057 18.647 19.000 -0.684 0.000 1.306 227 A HN 2.619 nan 8.150 nan 0.000 0.459 228 G N -1.505 107.172 108.800 -0.204 0.000 2.179 228 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.220 228 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.220 228 G C -0.101 174.858 174.900 0.098 0.000 0.990 228 G CA 0.287 45.464 45.100 0.129 0.000 0.646 228 G HN 1.133 nan 8.290 nan 0.000 0.517 229 I N 1.771 122.367 120.570 0.043 0.000 2.533 229 I HA 0.500 4.669 4.170 -0.002 0.000 0.290 229 I C 0.670 176.909 176.117 0.204 0.000 1.056 229 I CA -0.390 60.947 61.300 0.062 0.000 1.057 229 I CB 2.291 40.248 38.000 -0.072 0.000 1.240 229 I HN 0.250 nan 8.210 nan 0.000 0.423 230 T N 0.000 114.642 114.554 0.146 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.145 62.100 0.074 0.000 1.349 230 T CB 0.000 68.877 68.868 0.015 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658