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 2rdl_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGTECRPH ARPYMAYLTP ENHLSAcSGF LIRRNFVMTA AHcAXGRSIT DATA SEQUENCE VLLGAHNKKV KEDTWQKLEV EKQFPHPKYD DRLVLNDIML LKLKEKANLT DATA SEQUENCE LGVGTLPISA KSNSIPPGRV cRAVGWGRTN XVNEPPSDTL QEVKMRILDP DATA SEQUENCE QAcKHFEDFH XQEPQLcVGK KIRNVYKGDS GGPLLcXXAG XXIAQGIASY DATA SEQUENCE VLRNXXXAKP SVFTRISHYR PWINKILREN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.159 176.117 0.069 0.000 1.063 16 I CA 0.000 61.355 61.300 0.093 0.000 1.566 16 I CB 0.000 38.027 38.000 0.044 0.000 1.214 17 I N 4.439 125.046 120.570 0.062 0.000 2.336 17 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 17 I C 1.275 177.402 176.117 0.015 0.000 0.991 17 I CA -0.067 61.244 61.300 0.019 0.000 1.227 17 I CB 1.706 39.691 38.000 -0.024 0.000 1.366 17 I HN 0.902 nan 8.210 nan 0.000 0.466 18 G N 4.186 112.989 108.800 0.005 0.000 2.198 18 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 18 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 18 G C 0.362 175.266 174.900 0.008 0.000 1.025 18 G CA 0.216 45.319 45.100 0.004 0.000 0.769 18 G HN 0.964 nan 8.290 nan 0.000 0.507 19 G N -1.254 107.552 108.800 0.010 0.000 2.736 19 G HA2 0.925 4.885 3.960 -0.000 0.000 0.229 19 G HA3 0.925 4.885 3.960 -0.000 0.000 0.229 19 G C 0.180 175.080 174.900 0.001 0.000 1.380 19 G CA 0.675 45.778 45.100 0.006 0.000 1.040 19 G HN 1.422 nan 8.290 nan 0.000 0.568 20 T N -2.651 111.900 114.554 -0.004 0.000 2.906 20 T HA 0.564 4.914 4.350 -0.000 0.000 0.295 20 T C -0.639 174.056 174.700 -0.008 0.000 1.075 20 T CA -0.655 61.443 62.100 -0.004 0.000 1.005 20 T CB 2.340 71.206 68.868 -0.002 0.000 1.136 20 T HN 0.548 nan 8.240 nan 0.000 0.498 21 E N 0.130 120.333 120.200 0.005 0.000 2.384 21 E HA 0.297 4.647 4.350 -0.000 0.000 0.266 21 E C -0.371 176.249 176.600 0.034 0.000 1.012 21 E CA -0.737 55.677 56.400 0.023 0.000 0.901 21 E CB 0.383 30.122 29.700 0.065 0.000 0.967 21 E HN 0.703 nan 8.360 nan 0.000 0.435 22 C N 3.743 123.072 119.300 0.049 0.000 2.595 22 C HA 0.278 4.738 4.460 -0.000 0.000 0.384 22 C C 0.679 175.677 174.990 0.014 0.000 1.289 22 C CA -0.569 58.461 59.018 0.019 0.000 2.372 22 C CB 0.059 27.784 27.740 -0.025 0.000 2.593 22 C HN 0.735 nan 8.230 nan 0.000 0.639 23 R N 1.884 122.345 120.500 -0.065 0.000 2.401 23 R HA 0.163 4.502 4.340 -0.000 0.000 0.299 23 R C -2.402 173.730 176.300 -0.279 0.000 1.064 23 R CA -0.843 55.168 56.100 -0.148 0.000 1.000 23 R CB 0.024 30.270 30.300 -0.090 0.000 0.973 23 R HN 0.473 nan 8.270 nan 0.000 0.438 24 P HA -0.123 nan 4.420 nan 0.000 0.260 24 P C -0.690 176.350 177.300 -0.434 0.000 1.172 24 P CA 0.797 63.380 63.100 -0.862 0.000 0.760 24 P CB 0.281 31.470 31.700 -0.852 0.000 0.773 25 H N 0.985 120.035 119.070 -0.033 0.000 3.211 25 H HA -0.224 4.332 4.556 -0.000 0.000 0.240 25 H C 1.238 176.531 175.328 -0.058 0.000 1.148 25 H CA 1.002 57.041 56.048 -0.015 0.000 1.160 25 H CB -2.020 27.745 29.762 0.005 0.000 1.232 25 H HN 0.564 nan 8.280 nan 0.000 0.321 26 A N 0.926 123.733 122.820 -0.022 0.000 2.119 26 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 26 A C 1.508 179.033 177.584 -0.098 0.000 1.152 26 A CA 0.798 52.813 52.037 -0.037 0.000 0.708 26 A CB 0.172 19.146 19.000 -0.044 0.000 0.805 26 A HN 0.383 nan 8.150 nan 0.000 0.460 27 R N -0.245 120.126 120.500 -0.216 0.000 2.738 27 R HA 0.184 4.523 4.340 -0.000 0.000 0.280 27 R C -2.364 173.475 176.300 -0.768 0.000 1.456 27 R CA -1.374 54.359 56.100 -0.612 0.000 1.612 27 R CB 0.417 30.420 30.300 -0.495 0.000 1.286 27 R HN 0.208 nan 8.270 nan 0.000 0.660 28 P HA -0.186 nan 4.420 nan 0.000 0.231 28 P C 0.188 177.441 177.300 -0.078 0.000 1.154 28 P CA 1.139 64.154 63.100 -0.143 0.000 0.762 28 P CB 0.016 31.707 31.700 -0.015 0.000 0.790 29 Y N -3.749 116.638 120.300 0.146 0.000 2.478 29 Y HA 0.351 4.901 4.550 -0.000 0.000 0.261 29 Y C 1.174 177.213 175.900 0.232 0.000 1.127 29 Y CA -1.174 57.032 58.100 0.178 0.000 1.288 29 Y CB -1.149 37.422 38.460 0.186 0.000 1.084 29 Y HN -0.266 nan 8.280 nan 0.000 0.530 30 M N 2.176 121.903 119.600 0.211 0.000 2.251 30 M HA 0.325 4.805 4.480 -0.000 0.000 0.343 30 M C 0.050 176.623 176.300 0.456 0.000 1.245 30 M CA -0.393 55.123 55.300 0.359 0.000 1.061 30 M CB -0.022 32.635 32.600 0.094 0.000 1.723 30 M HN 0.421 nan 8.290 nan 0.000 0.449 31 A N 4.555 127.683 122.820 0.513 0.000 2.365 31 A HA 0.620 4.940 4.320 -0.000 0.000 0.318 31 A C -1.661 176.139 177.584 0.360 0.000 1.091 31 A CA -0.606 51.637 52.037 0.344 0.000 0.763 31 A CB 1.142 20.253 19.000 0.185 0.000 1.248 31 A HN 0.701 nan 8.150 nan 0.000 0.442 32 Y N 3.363 123.554 120.300 -0.182 0.000 2.334 32 Y HA 0.585 5.135 4.550 -0.000 0.000 0.336 32 Y C -0.830 174.907 175.900 -0.272 0.000 0.960 32 Y CA -0.828 56.995 58.100 -0.462 0.000 1.164 32 Y CB 0.616 38.358 38.460 -1.197 0.000 1.155 32 Y HN 0.581 nan 8.280 nan 0.000 0.478 33 L N 3.156 124.012 121.223 -0.613 0.000 2.935 33 L HA 0.685 5.025 4.340 -0.000 0.000 0.214 33 L C 0.441 176.932 176.870 -0.631 0.000 1.574 33 L CA -0.377 54.165 54.840 -0.497 0.000 1.628 33 L CB 0.579 42.478 42.059 -0.268 0.000 2.455 33 L HN 0.703 nan 8.230 nan 0.000 0.578 34 T N -4.116 110.437 114.554 -0.000 0.000 2.868 34 T HA 0.426 4.776 4.350 -0.000 0.000 0.306 34 T C -2.440 172.243 174.700 -0.029 0.000 1.224 34 T CA -1.407 60.680 62.100 -0.022 0.000 1.012 34 T CB 1.840 70.684 68.868 -0.039 0.000 1.221 34 T HN 0.342 nan 8.240 nan 0.000 0.499 35 P HA -0.169 nan 4.420 nan 0.000 0.218 35 P C 0.764 178.039 177.300 -0.042 0.000 1.146 35 P CA 1.404 64.484 63.100 -0.035 0.000 0.813 35 P CB -0.007 31.674 31.700 -0.030 0.000 0.778 36 E N -1.342 118.805 120.200 -0.087 0.000 2.403 36 E HA 0.035 4.385 4.350 -0.000 0.000 0.187 36 E C 0.044 176.650 176.600 0.010 0.000 1.073 36 E CA -0.400 55.938 56.400 -0.103 0.000 0.888 36 E CB -0.826 28.713 29.700 -0.268 0.000 1.035 36 E HN -0.068 nan 8.360 nan 0.000 0.471 37 N N 0.971 119.697 118.700 0.044 0.000 2.776 37 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 37 N C -1.348 174.302 175.510 0.232 0.000 1.111 37 N CA 0.722 53.839 53.050 0.111 0.000 0.711 37 N CB -1.792 36.749 38.487 0.091 0.000 1.065 37 N HN 0.581 nan 8.380 nan 0.000 0.556 38 H N -0.648 118.417 119.070 -0.009 0.000 2.544 38 H HA 0.509 5.065 4.556 -0.000 0.000 0.342 38 H C 0.285 175.605 175.328 -0.014 0.000 1.185 38 H CA -0.969 55.074 56.048 -0.007 0.000 1.264 38 H CB 1.188 30.948 29.762 -0.003 0.000 1.607 38 H HN -0.050 nan 8.280 nan 0.000 0.550 39 L N 1.550 122.834 121.223 0.101 0.000 2.282 39 L HA 0.337 4.677 4.340 -0.000 0.000 0.288 39 L C 0.161 177.053 176.870 0.036 0.000 1.033 39 L CA -0.162 54.702 54.840 0.040 0.000 0.807 39 L CB 1.560 43.626 42.059 0.013 0.000 1.209 39 L HN 0.451 nan 8.230 nan 0.000 0.423 40 S N 1.955 117.657 115.700 0.004 0.000 2.720 40 S HA 0.941 5.411 4.470 -0.000 0.000 0.287 40 S C -1.439 173.118 174.600 -0.072 0.000 1.168 40 S CA -0.253 57.941 58.200 -0.009 0.000 0.832 40 S CB 2.121 65.323 63.200 0.005 0.000 1.166 40 S HN 0.710 nan 8.310 nan 0.000 0.493 41 A N 0.425 123.201 122.820 -0.074 0.000 2.539 41 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 41 A C -0.962 176.551 177.584 -0.119 0.000 1.073 41 A CA -0.512 51.417 52.037 -0.179 0.000 0.700 41 A CB 1.062 19.977 19.000 -0.143 0.000 1.296 41 A HN 0.943 nan 8.150 nan 0.000 0.405 42 c N -0.638 117.849 118.600 -0.188 0.000 3.323 42 c HA 0.866 5.436 4.570 -0.000 0.000 0.324 42 c C 0.475 174.567 174.090 0.003 0.000 1.428 42 c CA -0.349 55.939 56.329 -0.068 0.000 1.368 42 c CB 2.047 44.484 42.510 -0.122 0.000 1.731 42 c HN 0.977 nan 8.230 nan 0.000 0.455 43 S N -0.675 115.104 115.700 0.131 0.000 2.739 43 S HA 0.982 5.452 4.470 -0.000 0.000 0.306 43 S C -0.057 174.675 174.600 0.219 0.000 1.115 43 S CA -0.146 58.231 58.200 0.295 0.000 0.985 43 S CB 1.835 65.252 63.200 0.362 0.000 1.133 43 S HN 1.360 nan 8.310 nan 0.000 0.541 44 G N 0.078 109.072 108.800 0.324 0.000 2.441 44 G HA2 0.593 4.553 3.960 -0.000 0.000 0.294 44 G HA3 0.593 4.553 3.960 -0.000 0.000 0.294 44 G C -2.177 173.000 174.900 0.463 0.000 1.393 44 G CA -0.796 44.471 45.100 0.277 0.000 0.796 44 G HN 0.722 nan 8.290 nan 0.000 0.494 45 F N -1.475 118.577 119.950 0.170 0.000 2.608 45 F HA 0.761 5.288 4.527 -0.000 0.000 0.309 45 F C -1.025 174.874 175.800 0.166 0.000 1.103 45 F CA -1.737 56.392 58.000 0.215 0.000 0.954 45 F CB 1.652 40.759 39.000 0.179 0.000 1.267 45 F HN 0.477 nan 8.300 nan 0.000 0.444 46 L N 4.875 126.281 121.223 0.306 0.000 2.369 46 L HA 0.390 4.730 4.340 -0.000 0.000 0.279 46 L C 0.581 177.564 176.870 0.188 0.000 1.108 46 L CA 0.042 54.993 54.840 0.185 0.000 0.852 46 L CB 0.328 42.510 42.059 0.204 0.000 1.169 46 L HN 0.818 nan 8.230 nan 0.000 0.452 47 I N 1.199 121.827 120.570 0.097 0.000 4.057 47 I HA 0.410 4.580 4.170 -0.000 0.000 0.334 47 I C 0.620 176.786 176.117 0.082 0.000 1.308 47 I CA -0.211 61.145 61.300 0.093 0.000 1.125 47 I CB 0.039 38.055 38.000 0.025 0.000 1.034 47 I HN 0.561 nan 8.210 nan 0.000 0.401 48 R N 0.753 121.320 120.500 0.112 0.000 2.634 48 R HA 0.403 4.743 4.340 -0.000 0.000 0.263 48 R C 0.324 176.695 176.300 0.118 0.000 1.060 48 R CA -0.719 55.449 56.100 0.114 0.000 0.898 48 R CB 1.554 31.935 30.300 0.135 0.000 1.253 48 R HN -0.044 nan 8.270 nan 0.000 0.461 49 R N 0.746 121.299 120.500 0.088 0.000 2.198 49 R HA -0.240 4.099 4.340 -0.000 0.000 0.258 49 R C 0.830 177.151 176.300 0.036 0.000 1.173 49 R CA 2.472 58.609 56.100 0.062 0.000 0.991 49 R CB -0.296 30.032 30.300 0.047 0.000 0.879 49 R HN 0.610 nan 8.270 nan 0.000 0.460 50 N N -1.683 117.040 118.700 0.038 0.000 2.291 50 N HA 0.104 4.843 4.740 -0.000 0.000 0.244 50 N C -0.916 174.432 175.510 -0.270 0.000 1.216 50 N CA -0.412 52.582 53.050 -0.093 0.000 0.879 50 N CB 0.620 39.032 38.487 -0.126 0.000 1.167 50 N HN -0.099 nan 8.380 nan 0.000 0.515 51 F N 0.811 120.742 119.950 -0.031 0.000 2.557 51 F HA 0.452 4.979 4.527 -0.000 0.000 0.316 51 F C -0.706 175.050 175.800 -0.073 0.000 1.141 51 F CA -0.873 57.093 58.000 -0.058 0.000 0.922 51 F CB 2.113 41.054 39.000 -0.099 0.000 1.194 51 F HN -0.222 nan 8.300 nan 0.000 0.443 52 V N 5.010 124.977 119.914 0.089 0.000 2.555 52 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 52 V C -0.296 175.739 176.094 -0.098 0.000 1.038 52 V CA -0.775 61.508 62.300 -0.028 0.000 0.887 52 V CB 1.976 33.776 31.823 -0.037 0.000 0.991 52 V HN 0.787 nan 8.190 nan 0.000 0.434 53 M N 3.874 123.253 119.600 -0.367 0.000 2.336 53 M HA 0.670 5.150 4.480 -0.000 0.000 0.342 53 M C -0.373 175.678 176.300 -0.415 0.000 1.128 53 M CA 0.334 55.372 55.300 -0.437 0.000 1.016 53 M CB 1.747 33.913 32.600 -0.724 0.000 1.665 53 M HN 0.865 nan 8.290 nan 0.000 0.445 54 T N 2.320 116.770 114.554 -0.172 0.000 2.626 54 T HA 0.776 5.126 4.350 -0.000 0.000 0.299 54 T C -1.653 172.998 174.700 -0.081 0.000 1.181 54 T CA -0.349 61.697 62.100 -0.090 0.000 1.053 54 T CB 1.172 69.984 68.868 -0.093 0.000 1.566 54 T HN 0.821 nan 8.240 nan 0.000 0.486 55 A N 0.407 123.143 122.820 -0.140 0.000 2.316 55 A HA 0.742 5.061 4.320 -0.000 0.000 0.284 55 A C 1.481 178.875 177.584 -0.316 0.000 1.115 55 A CA 0.289 52.204 52.037 -0.204 0.000 0.812 55 A CB 0.329 19.175 19.000 -0.256 0.000 1.064 55 A HN 1.214 nan 8.150 nan 0.000 0.489 56 A N 1.005 123.606 122.820 -0.365 0.000 1.972 56 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 56 A C 1.703 178.920 177.584 -0.613 0.000 1.169 56 A CA 1.690 53.373 52.037 -0.590 0.000 0.635 56 A CB -0.972 17.389 19.000 -1.065 0.000 0.810 56 A HN 1.081 nan 8.150 nan 0.000 0.446 57 H N -2.092 116.707 119.070 -0.452 0.000 2.567 57 H HA 0.017 4.572 4.556 -0.000 0.000 0.276 57 H C 0.994 176.259 175.328 -0.105 0.000 1.016 57 H CA 1.092 57.039 56.048 -0.167 0.000 1.186 57 H CB -0.651 29.121 29.762 0.018 0.000 1.351 57 H HN 0.391 nan 8.280 nan 0.000 0.605 58 c N 1.497 119.839 118.600 -0.430 0.000 2.754 58 c HA 0.579 5.149 4.570 -0.000 0.000 0.276 58 c C 1.798 175.783 174.090 -0.175 0.000 1.264 58 c CA -0.032 56.113 56.329 -0.307 0.000 1.700 58 c CB -1.119 41.184 42.510 -0.344 0.000 1.885 58 c HN 0.727 nan 8.230 nan 0.000 0.607 62 R N -0.397 120.080 120.500 -0.038 0.000 2.073 62 R HA 0.108 4.448 4.340 -0.000 0.000 0.234 62 R C 1.151 177.424 176.300 -0.044 0.000 1.134 62 R CA 1.796 57.875 56.100 -0.035 0.000 0.952 62 R CB -0.345 29.941 30.300 -0.024 0.000 0.850 62 R HN 0.616 nan 8.270 nan 0.000 0.433 63 S N -0.526 115.146 115.700 -0.046 0.000 2.588 63 S HA 0.692 5.162 4.470 -0.000 0.000 0.275 63 S C -0.587 173.974 174.600 -0.066 0.000 1.130 63 S CA -1.022 57.145 58.200 -0.053 0.000 0.855 63 S CB 2.327 65.501 63.200 -0.044 0.000 1.116 63 S HN 0.081 nan 8.310 nan 0.000 0.472 64 I N 1.037 121.562 120.570 -0.074 0.000 2.841 64 I HA 0.563 4.733 4.170 -0.000 0.000 0.298 64 I C -0.976 175.086 176.117 -0.092 0.000 1.304 64 I CA -0.623 60.622 61.300 -0.092 0.000 1.019 64 I CB 2.915 40.855 38.000 -0.099 0.000 1.282 64 I HN 0.987 nan 8.210 nan 0.000 0.432 65 T N 1.384 115.872 114.554 -0.110 0.000 2.900 65 T HA 0.798 5.148 4.350 -0.000 0.000 0.295 65 T C -0.956 173.665 174.700 -0.131 0.000 1.044 65 T CA -0.759 61.281 62.100 -0.102 0.000 0.995 65 T CB 2.006 70.823 68.868 -0.084 0.000 1.072 65 T HN 0.223 nan 8.240 nan 0.000 0.473 66 V N 2.885 122.735 119.914 -0.108 0.000 2.555 66 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 66 V C -0.762 175.265 176.094 -0.112 0.000 1.038 66 V CA -0.921 61.311 62.300 -0.113 0.000 0.887 66 V CB 1.526 33.305 31.823 -0.075 0.000 0.991 66 V HN 0.937 nan 8.190 nan 0.000 0.434 67 L N 6.451 127.585 121.223 -0.148 0.000 2.319 67 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 67 L C -0.886 175.876 176.870 -0.179 0.000 1.005 67 L CA 0.178 54.885 54.840 -0.222 0.000 0.828 67 L CB 1.001 42.839 42.059 -0.369 0.000 1.227 67 L HN 0.553 nan 8.230 nan 0.000 0.415 68 L N 4.655 125.805 121.223 -0.122 0.000 2.333 68 L HA 0.771 5.111 4.340 -0.000 0.000 0.269 68 L C 1.079 177.940 176.870 -0.015 0.000 1.010 68 L CA -0.447 54.385 54.840 -0.013 0.000 0.818 68 L CB 1.859 43.943 42.059 0.041 0.000 1.306 68 L HN 0.773 nan 8.230 nan 0.000 0.430 69 G N 1.064 109.920 108.800 0.094 0.000 2.137 69 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.237 69 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.237 69 G C -0.013 175.071 174.900 0.307 0.000 1.002 69 G CA 0.091 45.300 45.100 0.182 0.000 0.702 69 G HN 0.942 nan 8.290 nan 0.000 0.515 70 A N -1.087 121.836 122.820 0.171 0.000 2.340 70 A HA 0.852 5.172 4.320 -0.000 0.000 0.331 70 A C 0.364 178.198 177.584 0.417 0.000 1.140 70 A CA 0.606 52.788 52.037 0.242 0.000 0.801 70 A CB 1.258 20.042 19.000 -0.359 0.000 1.234 70 A HN 0.990 nan 8.150 nan 0.000 0.469 71 H N 1.664 120.907 119.070 0.288 0.000 2.338 71 H HA 0.217 4.773 4.556 -0.000 0.000 0.291 71 H C 0.240 175.716 175.328 0.246 0.000 0.989 71 H CA 1.001 57.118 56.048 0.115 0.000 1.281 71 H CB 0.356 30.027 29.762 -0.151 0.000 1.484 71 H HN 0.544 nan 8.280 nan 0.000 0.576 72 N N 1.072 119.851 118.700 0.132 0.000 2.444 72 N HA 0.042 4.781 4.740 -0.000 0.000 0.262 72 N C 0.347 175.994 175.510 0.228 0.000 0.974 72 N CA -0.189 52.912 53.050 0.085 0.000 0.933 72 N CB 1.158 39.716 38.487 0.118 0.000 1.137 72 N HN 0.611 nan 8.380 nan 0.000 0.498 73 K N 2.129 122.571 120.400 0.069 0.000 2.515 73 K HA -0.043 4.277 4.320 -0.000 0.000 0.196 73 K C 0.487 177.189 176.600 0.170 0.000 1.038 73 K CA 1.075 57.306 56.287 -0.095 0.000 0.967 73 K CB 0.265 32.324 32.500 -0.735 0.000 0.780 73 K HN 0.188 nan 8.250 nan 0.000 0.483 74 K N 0.793 121.285 120.400 0.154 0.000 2.372 74 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 74 K C -1.010 175.652 176.600 0.104 0.000 1.022 74 K CA -0.085 56.280 56.287 0.129 0.000 1.125 74 K CB 1.399 33.934 32.500 0.057 0.000 0.855 74 K HN -0.075 nan 8.250 nan 0.000 0.524 75 V N 1.988 121.992 119.914 0.151 0.000 2.357 75 V HA 0.237 4.357 4.120 -0.000 0.000 0.281 75 V C -0.473 175.449 176.094 -0.287 0.000 1.015 75 V CA -1.175 61.115 62.300 -0.017 0.000 0.827 75 V CB 1.261 33.114 31.823 0.049 0.000 1.018 75 V HN 0.074 nan 8.190 nan 0.000 0.432 76 K N 3.669 123.630 120.400 -0.733 0.000 2.436 76 K HA 0.390 4.709 4.320 -0.000 0.000 0.275 76 K C -0.043 176.033 176.600 -0.874 0.000 0.999 76 K CA 0.225 55.614 56.287 -1.497 0.000 0.980 76 K CB 0.752 32.663 32.500 -0.981 0.000 0.919 76 K HN 0.694 nan 8.250 nan 0.000 0.484 77 E N 1.020 120.626 120.200 -0.990 0.000 2.416 77 E HA 0.096 4.446 4.350 -0.000 0.000 0.273 77 E C -0.440 176.070 176.600 -0.150 0.000 0.935 77 E CA -0.767 55.454 56.400 -0.300 0.000 0.784 77 E CB 1.478 31.198 29.700 0.033 0.000 1.301 77 E HN 0.492 nan 8.360 nan 0.000 0.454 78 D N 0.556 120.931 120.400 -0.042 0.000 2.350 78 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 78 D C 1.547 177.887 176.300 0.067 0.000 0.968 78 D CA 1.322 55.324 54.000 0.003 0.000 0.894 78 D CB -0.036 40.759 40.800 -0.008 0.000 0.909 78 D HN 0.487 nan 8.370 nan 0.000 0.520 79 T N -3.219 111.403 114.554 0.112 0.000 3.129 79 T HA -0.035 4.315 4.350 -0.000 0.000 0.251 79 T C 0.427 175.297 174.700 0.284 0.000 1.117 79 T CA -0.527 61.648 62.100 0.125 0.000 1.034 79 T CB -0.264 68.590 68.868 -0.022 0.000 0.968 79 T HN -0.081 nan 8.240 nan 0.000 0.526 80 W N 2.757 124.078 121.300 0.035 0.000 2.253 80 W HA 0.489 5.149 4.660 -0.000 0.000 0.322 80 W C 0.249 176.786 176.519 0.030 0.000 1.342 80 W CA -1.001 56.371 57.345 0.045 0.000 1.218 80 W CB 0.176 29.660 29.460 0.039 0.000 1.205 80 W HN 0.234 nan 8.180 nan 0.000 0.551 81 Q N 3.159 123.052 119.800 0.155 0.000 2.294 81 Q HA 0.247 4.587 4.340 -0.000 0.000 0.264 81 Q C -0.644 175.370 176.000 0.024 0.000 0.992 81 Q CA -0.782 55.074 55.803 0.088 0.000 0.747 81 Q CB 2.239 31.013 28.738 0.060 0.000 1.262 81 Q HN 0.285 nan 8.270 nan 0.000 0.452 82 K N 3.147 123.571 120.400 0.040 0.000 2.263 82 K HA 0.467 4.787 4.320 -0.000 0.000 0.272 82 K C -1.210 175.386 176.600 -0.005 0.000 1.033 82 K CA -0.465 55.822 56.287 -0.001 0.000 0.884 82 K CB 0.744 33.262 32.500 0.030 0.000 1.107 82 K HN 0.310 nan 8.250 nan 0.000 0.460 83 L N 2.352 123.557 121.223 -0.029 0.000 2.354 83 L HA 0.381 4.721 4.340 -0.000 0.000 0.269 83 L C 0.047 176.887 176.870 -0.049 0.000 1.005 83 L CA -0.563 54.257 54.840 -0.033 0.000 0.819 83 L CB 1.784 43.822 42.059 -0.035 0.000 1.311 83 L HN 0.510 nan 8.230 nan 0.000 0.423 84 E N 0.367 120.538 120.200 -0.047 0.000 2.319 84 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 84 E C -1.089 175.469 176.600 -0.070 0.000 1.050 84 E CA -0.711 55.656 56.400 -0.056 0.000 0.878 84 E CB 1.927 31.600 29.700 -0.046 0.000 1.066 84 E HN 0.227 nan 8.360 nan 0.000 0.406 85 V N 2.798 122.666 119.914 -0.077 0.000 2.432 85 V HA -0.005 4.115 4.120 -0.000 0.000 0.275 85 V C 1.086 177.128 176.094 -0.087 0.000 1.043 85 V CA 0.193 62.439 62.300 -0.090 0.000 0.925 85 V CB 1.081 32.852 31.823 -0.087 0.000 0.985 85 V HN 0.804 nan 8.190 nan 0.000 0.466 86 E N 4.221 124.364 120.200 -0.095 0.000 2.364 86 E HA 0.131 4.481 4.350 -0.000 0.000 0.196 86 E C 0.604 177.144 176.600 -0.101 0.000 0.990 86 E CA 0.065 56.414 56.400 -0.084 0.000 0.886 86 E CB 0.713 30.369 29.700 -0.073 0.000 0.866 86 E HN 0.512 nan 8.360 nan 0.000 0.493 87 K N 0.815 121.144 120.400 -0.119 0.000 2.565 87 K HA 0.196 4.516 4.320 -0.000 0.000 0.251 87 K C -1.540 174.915 176.600 -0.241 0.000 0.956 87 K CA -0.449 55.712 56.287 -0.210 0.000 0.809 87 K CB 2.044 34.406 32.500 -0.230 0.000 1.267 87 K HN -0.037 nan 8.250 nan 0.000 0.438 88 Q N 2.880 122.501 119.800 -0.298 0.000 2.257 88 Q HA 0.322 4.662 4.340 -0.000 0.000 0.255 88 Q C -1.035 174.770 176.000 -0.324 0.000 0.920 88 Q CA -0.374 55.318 55.803 -0.186 0.000 0.927 88 Q CB 1.092 29.760 28.738 -0.117 0.000 1.229 88 Q HN 0.403 nan 8.270 nan 0.000 0.433 89 F N 3.433 123.444 119.950 0.102 0.000 2.438 89 F HA 0.324 4.850 4.527 -0.000 0.000 0.315 89 F C -2.101 173.871 175.800 0.287 0.000 1.258 89 F CA -2.279 55.830 58.000 0.183 0.000 1.180 89 F CB 0.785 39.883 39.000 0.162 0.000 1.412 89 F HN 0.318 nan 8.300 nan 0.000 0.544 90 P HA -0.056 nan 4.420 nan 0.000 0.268 90 P C 0.052 177.474 177.300 0.204 0.000 1.205 90 P CA 0.080 63.274 63.100 0.157 0.000 0.771 90 P CB 0.367 32.101 31.700 0.056 0.000 0.858 91 H N 5.428 124.414 119.070 -0.140 0.000 2.972 91 H HA -0.014 4.542 4.556 -0.000 0.000 0.343 91 H C -1.452 173.772 175.328 -0.174 0.000 1.054 91 H CA -0.822 54.897 56.048 -0.549 0.000 1.412 91 H CB 0.332 29.638 29.762 -0.760 0.000 1.385 91 H HN 0.294 nan 8.280 nan 0.000 0.600 92 P HA -0.161 nan 4.420 nan 0.000 0.214 92 P C 0.596 177.971 177.300 0.126 0.000 1.163 92 P CA 1.729 64.781 63.100 -0.081 0.000 0.889 92 P CB 0.330 31.910 31.700 -0.199 0.000 0.790 93 K N -1.234 119.379 120.400 0.354 0.000 2.596 93 K HA 0.088 4.408 4.320 -0.000 0.000 0.211 93 K C 0.049 176.743 176.600 0.157 0.000 1.046 93 K CA -0.680 55.741 56.287 0.223 0.000 1.202 93 K CB -1.134 31.474 32.500 0.179 0.000 0.925 93 K HN 0.241 nan 8.250 nan 0.000 0.486 94 Y N 2.370 122.718 120.300 0.081 0.000 2.632 94 Y HA -0.049 4.501 4.550 -0.000 0.000 0.329 94 Y C -0.048 175.847 175.900 -0.008 0.000 1.174 94 Y CA -0.468 57.626 58.100 -0.010 0.000 1.469 94 Y CB 0.359 38.821 38.460 0.003 0.000 1.242 94 Y HN 0.043 nan 8.280 nan 0.000 0.540 95 D N 5.509 125.532 120.400 -0.629 0.000 2.477 95 D HA 0.068 4.708 4.640 -0.000 0.000 0.239 95 D C 0.594 176.399 176.300 -0.825 0.000 1.102 95 D CA -0.217 53.442 54.000 -0.568 0.000 0.901 95 D CB 0.527 41.172 40.800 -0.258 0.000 1.026 95 D HN 0.871 nan 8.370 nan 0.000 0.515 96 D N 3.529 123.367 120.400 -0.937 0.000 2.160 96 D HA -0.255 4.385 4.640 -0.000 0.000 0.189 96 D C 1.680 177.813 176.300 -0.279 0.000 1.003 96 D CA 1.752 55.414 54.000 -0.564 0.000 0.846 96 D CB 0.375 41.031 40.800 -0.241 0.000 0.949 96 D HN 0.329 nan 8.370 nan 0.000 0.446 97 R N -0.695 119.674 120.500 -0.218 0.000 2.081 97 R HA 0.002 4.341 4.340 -0.000 0.000 0.235 97 R C 2.393 178.599 176.300 -0.157 0.000 1.131 97 R CA 1.206 57.214 56.100 -0.153 0.000 0.960 97 R CB -0.258 29.974 30.300 -0.114 0.000 0.856 97 R HN 0.331 nan 8.270 nan 0.000 0.436 98 L N 0.271 121.399 121.223 -0.158 0.000 2.529 98 L HA 0.088 4.428 4.340 -0.000 0.000 0.223 98 L C 0.215 177.001 176.870 -0.140 0.000 1.113 98 L CA -0.162 54.604 54.840 -0.124 0.000 0.861 98 L CB 0.389 42.410 42.059 -0.062 0.000 1.012 98 L HN -0.070 nan 8.230 nan 0.000 0.461 99 V N 0.997 120.817 119.914 -0.157 0.000 6.078 99 V HA -0.259 3.861 4.120 -0.000 0.000 0.301 99 V C -0.189 175.956 176.094 0.083 0.000 0.571 99 V CA 0.618 62.894 62.300 -0.041 0.000 0.625 99 V CB -2.271 29.455 31.823 -0.162 0.000 0.271 99 V HN 0.240 nan 8.190 nan 0.000 0.788 100 L N 1.884 123.123 121.223 0.025 0.000 2.342 100 L HA 0.689 5.029 4.340 -0.000 0.000 0.271 100 L C 0.924 177.835 176.870 0.067 0.000 1.008 100 L CA -0.788 54.086 54.840 0.057 0.000 0.818 100 L CB 1.792 43.856 42.059 0.008 0.000 1.296 100 L HN 0.514 nan 8.230 nan 0.000 0.427 101 N N 1.146 119.861 118.700 0.024 0.000 2.758 101 N HA -0.200 4.539 4.740 -0.000 0.000 0.248 101 N C -0.373 175.080 175.510 -0.096 0.000 1.076 101 N CA 0.694 53.636 53.050 -0.181 0.000 0.696 101 N CB -1.133 37.134 38.487 -0.368 0.000 0.979 101 N HN 0.706 nan 8.380 nan 0.000 0.550 102 D N 1.228 121.638 120.400 0.017 0.000 2.551 102 D HA 0.410 5.050 4.640 -0.000 0.000 0.223 102 D C 0.054 176.262 176.300 -0.152 0.000 1.144 102 D CA -0.036 53.972 54.000 0.014 0.000 1.025 102 D CB -0.181 40.738 40.800 0.198 0.000 1.085 102 D HN 0.508 nan 8.370 nan 0.000 0.506 103 I N 1.830 122.249 120.570 -0.252 0.000 2.722 103 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 103 I C -1.857 174.221 176.117 -0.065 0.000 1.161 103 I CA -1.038 60.153 61.300 -0.182 0.000 1.032 103 I CB 1.739 39.557 38.000 -0.304 0.000 1.244 103 I HN 0.179 nan 8.210 nan 0.000 0.421 104 M N 7.500 127.127 119.600 0.046 0.000 2.421 104 M HA 0.524 5.004 4.480 -0.000 0.000 0.287 104 M C -2.295 174.114 176.300 0.182 0.000 1.183 104 M CA -0.536 54.864 55.300 0.167 0.000 0.916 104 M CB 2.232 34.840 32.600 0.014 0.000 1.701 104 M HN 0.515 nan 8.290 nan 0.000 0.470 105 L N 4.931 126.333 121.223 0.298 0.000 2.325 105 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 105 L C -1.363 175.721 176.870 0.356 0.000 1.023 105 L CA -0.868 54.111 54.840 0.231 0.000 0.811 105 L CB 1.904 43.991 42.059 0.046 0.000 1.249 105 L HN 0.688 nan 8.230 nan 0.000 0.431 106 L N 3.479 124.870 121.223 0.281 0.000 2.349 106 L HA 0.464 4.803 4.340 -0.000 0.000 0.278 106 L C -0.344 176.480 176.870 -0.078 0.000 0.996 106 L CA -0.527 54.398 54.840 0.142 0.000 0.825 106 L CB 2.016 44.082 42.059 0.011 0.000 1.243 106 L HN 0.496 nan 8.230 nan 0.000 0.412 107 K N 4.348 124.639 120.400 -0.181 0.000 2.227 107 K HA 0.555 4.875 4.320 -0.000 0.000 0.280 107 K C -0.771 175.628 176.600 -0.336 0.000 1.041 107 K CA -0.533 55.361 56.287 -0.654 0.000 0.905 107 K CB 0.841 33.086 32.500 -0.425 0.000 1.068 107 K HN 0.520 nan 8.250 nan 0.000 0.470 108 L N 4.495 125.514 121.223 -0.339 0.000 2.418 108 L HA 0.211 4.550 4.340 -0.000 0.000 0.265 108 L C 1.481 178.263 176.870 -0.147 0.000 1.143 108 L CA -0.532 54.197 54.840 -0.184 0.000 0.809 108 L CB 0.822 42.797 42.059 -0.141 0.000 1.124 108 L HN 0.704 nan 8.230 nan 0.000 0.456 109 K N 0.695 121.037 120.400 -0.097 0.000 2.103 109 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 109 K C 0.166 176.730 176.600 -0.061 0.000 1.048 109 K CA 1.240 57.485 56.287 -0.071 0.000 0.930 109 K CB 0.066 32.535 32.500 -0.051 0.000 0.716 109 K HN 0.614 nan 8.250 nan 0.000 0.444 110 E N 0.404 120.570 120.200 -0.058 0.000 2.408 110 E HA 0.265 4.615 4.350 -0.000 0.000 0.275 110 E C -1.212 175.363 176.600 -0.042 0.000 0.935 110 E CA -0.815 55.560 56.400 -0.041 0.000 0.775 110 E CB 1.150 30.836 29.700 -0.023 0.000 1.277 110 E HN -0.156 nan 8.360 nan 0.000 0.455 111 K N 0.555 120.939 120.400 -0.026 0.000 2.355 111 K HA 0.451 4.771 4.320 -0.000 0.000 0.270 111 K C 0.136 176.735 176.600 -0.002 0.000 1.003 111 K CA -0.149 56.130 56.287 -0.014 0.000 0.957 111 K CB 0.808 33.309 32.500 0.002 0.000 0.939 111 K HN 0.623 nan 8.250 nan 0.000 0.482 112 A N 2.897 125.722 122.820 0.008 0.000 2.332 112 A HA 0.147 4.466 4.320 -0.000 0.000 0.258 112 A C -0.332 177.268 177.584 0.027 0.000 1.087 112 A CA -0.432 51.617 52.037 0.020 0.000 0.802 112 A CB 0.142 19.161 19.000 0.032 0.000 1.042 112 A HN 0.846 nan 8.150 nan 0.000 0.489 113 N N 0.220 118.938 118.700 0.030 0.000 2.438 113 N HA 0.430 5.170 4.740 -0.000 0.000 0.282 113 N C -0.963 174.568 175.510 0.035 0.000 1.037 113 N CA -0.452 52.615 53.050 0.029 0.000 0.942 113 N CB 1.047 39.549 38.487 0.025 0.000 1.136 113 N HN 0.558 nan 8.380 nan 0.000 0.481 114 L N 2.135 123.379 121.223 0.035 0.000 2.410 114 L HA 0.252 4.591 4.340 -0.000 0.000 0.273 114 L C 0.952 177.839 176.870 0.029 0.000 1.152 114 L CA 0.191 55.054 54.840 0.038 0.000 0.855 114 L CB 0.250 42.333 42.059 0.039 0.000 1.129 114 L HN 0.700 nan 8.230 nan 0.000 0.463 115 T N -0.847 113.723 114.554 0.026 0.000 2.681 115 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 115 T C 0.554 175.255 174.700 0.001 0.000 1.157 115 T CA -0.770 61.336 62.100 0.010 0.000 1.025 115 T CB 0.773 69.643 68.868 0.003 0.000 1.441 115 T HN 0.358 nan 8.240 nan 0.000 0.504 116 L N -0.879 120.330 121.223 -0.023 0.000 2.362 116 L HA 0.464 4.803 4.340 -0.000 0.000 0.219 116 L C 1.842 178.680 176.870 -0.054 0.000 1.134 116 L CA 1.719 56.540 54.840 -0.031 0.000 0.807 116 L CB -1.047 40.985 42.059 -0.045 0.000 0.927 116 L HN 0.843 nan 8.230 nan 0.000 0.447 117 G N -0.969 107.778 108.800 -0.088 0.000 3.159 117 G HA2 0.449 4.409 3.960 -0.000 0.000 0.232 117 G HA3 0.449 4.409 3.960 -0.000 0.000 0.232 117 G C -0.151 174.773 174.900 0.042 0.000 1.116 117 G CA 0.303 45.354 45.100 -0.083 0.000 0.767 117 G HN 0.152 nan 8.290 nan 0.000 0.547 118 V N 0.286 120.224 119.914 0.040 0.000 2.567 118 V HA 0.791 4.911 4.120 -0.000 0.000 0.298 118 V C 0.235 176.378 176.094 0.081 0.000 1.047 118 V CA -0.249 62.093 62.300 0.070 0.000 0.880 118 V CB 1.184 33.048 31.823 0.068 0.000 1.009 118 V HN 0.319 nan 8.190 nan 0.000 0.429 119 G N 2.467 111.336 108.800 0.116 0.000 2.788 119 G HA2 0.818 4.778 3.960 -0.000 0.000 0.293 119 G HA3 0.818 4.778 3.960 -0.000 0.000 0.293 119 G C -0.511 174.522 174.900 0.220 0.000 1.392 119 G CA -0.009 45.178 45.100 0.145 0.000 0.810 119 G HN 0.730 nan 8.290 nan 0.000 0.508 120 T N -2.342 112.336 114.554 0.207 0.000 2.948 120 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 120 T C -0.876 173.950 174.700 0.211 0.000 1.019 120 T CA -0.676 61.553 62.100 0.215 0.000 1.013 120 T CB 1.843 70.791 68.868 0.134 0.000 1.117 120 T HN 0.818 nan 8.240 nan 0.000 0.533 121 L N 2.360 123.656 121.223 0.122 0.000 2.349 121 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 121 L C -2.593 174.273 176.870 -0.006 0.000 0.996 121 L CA -2.223 52.570 54.840 -0.078 0.000 0.825 121 L CB 1.554 43.358 42.059 -0.425 0.000 1.243 121 L HN 0.513 nan 8.230 nan 0.000 0.412 122 P HA 0.252 nan 4.420 nan 0.000 0.275 122 P C -0.586 176.711 177.300 -0.006 0.000 1.227 122 P CA -0.192 62.907 63.100 -0.002 0.000 0.781 122 P CB 0.997 32.693 31.700 -0.006 0.000 0.906 123 I N -1.194 119.395 120.570 0.031 0.000 2.793 123 I HA 0.505 4.675 4.170 -0.000 0.000 0.313 123 I C 0.376 176.513 176.117 0.034 0.000 0.998 123 I CA -1.052 60.280 61.300 0.054 0.000 1.140 123 I CB 1.706 39.775 38.000 0.115 0.000 1.327 123 I HN 0.209 nan 8.210 nan 0.000 0.491 124 S N 2.040 117.765 115.700 0.043 0.000 2.579 124 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 124 S C -0.099 174.528 174.600 0.045 0.000 1.345 124 S CA -0.122 58.100 58.200 0.037 0.000 1.031 124 S CB 0.456 63.683 63.200 0.044 0.000 0.892 124 S HN 0.904 nan 8.310 nan 0.000 0.529 125 A N 3.155 125.994 122.820 0.031 0.000 2.340 125 A HA 0.643 4.963 4.320 -0.000 0.000 0.331 125 A C -0.564 177.037 177.584 0.029 0.000 1.140 125 A CA -1.117 50.936 52.037 0.027 0.000 0.801 125 A CB 0.584 19.592 19.000 0.012 0.000 1.234 125 A HN 0.825 nan 8.150 nan 0.000 0.469 126 K N 1.630 122.045 120.400 0.025 0.000 1.799 126 K HA 0.106 4.425 4.320 -0.000 0.000 0.215 126 K C 0.676 177.286 176.600 0.016 0.000 1.147 126 K CA 1.079 57.378 56.287 0.019 0.000 1.360 126 K CB -1.191 31.308 32.500 -0.001 0.000 0.959 126 K HN 1.279 nan 8.250 nan 0.000 0.292 127 S N -0.551 115.163 115.700 0.023 0.000 7.246 127 S HA -0.174 4.296 4.470 -0.000 0.000 0.045 127 S C 1.327 175.937 174.600 0.017 0.000 1.473 127 S CA -0.003 58.207 58.200 0.018 0.000 1.050 127 S CB -1.035 62.171 63.200 0.011 0.000 1.094 127 S HN 0.369 nan 8.310 nan 0.000 0.535 128 N N 3.090 121.798 118.700 0.015 0.000 2.484 128 N HA -0.098 4.641 4.740 -0.000 0.000 0.193 128 N C 0.498 176.015 175.510 0.012 0.000 1.033 128 N CA 1.351 54.407 53.050 0.010 0.000 0.906 128 N CB -0.760 37.731 38.487 0.008 0.000 0.947 128 N HN 0.705 nan 8.380 nan 0.000 0.448 129 S N 0.380 116.093 115.700 0.021 0.000 2.817 129 S HA -0.134 4.335 4.470 -0.000 0.000 0.333 129 S C 0.277 174.884 174.600 0.012 0.000 1.227 129 S CA -0.362 57.853 58.200 0.024 0.000 1.027 129 S CB -0.083 63.139 63.200 0.037 0.000 0.732 129 S HN 0.237 nan 8.310 nan 0.000 0.499 130 I N 8.044 128.615 120.570 0.002 0.000 2.529 130 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 130 I C -1.644 174.473 176.117 -0.001 0.000 1.082 130 I CA -1.704 59.592 61.300 -0.007 0.000 1.406 130 I CB 0.917 38.902 38.000 -0.024 0.000 1.405 130 I HN 0.524 nan 8.210 nan 0.000 0.548 131 P HA 0.348 nan 4.420 nan 0.000 0.281 131 P C -2.771 174.530 177.300 0.002 0.000 1.249 131 P CA -1.720 61.383 63.100 0.005 0.000 0.810 131 P CB 0.096 31.799 31.700 0.005 0.000 1.008 132 P HA 0.049 nan 4.420 nan 0.000 0.265 132 P C 1.071 178.371 177.300 -0.001 0.000 1.187 132 P CA 1.505 64.609 63.100 0.006 0.000 0.766 132 P CB -0.127 31.583 31.700 0.016 0.000 0.820 133 G N 1.583 110.379 108.800 -0.006 0.000 2.279 133 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.223 133 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.223 133 G C 0.150 175.041 174.900 -0.015 0.000 1.015 133 G CA -0.542 44.553 45.100 -0.009 0.000 0.621 133 G HN 0.497 nan 8.290 nan 0.000 0.506 134 R N 0.847 121.336 120.500 -0.019 0.000 2.449 134 R HA 0.412 4.752 4.340 -0.000 0.000 0.296 134 R C 0.262 176.539 176.300 -0.038 0.000 1.047 134 R CA -0.112 55.972 56.100 -0.026 0.000 1.018 134 R CB 0.817 31.100 30.300 -0.028 0.000 0.962 134 R HN 0.245 nan 8.270 nan 0.000 0.428 135 V N 4.598 124.490 119.914 -0.035 0.000 2.385 135 V HA 0.167 4.287 4.120 -0.000 0.000 0.269 135 V C 0.573 176.635 176.094 -0.053 0.000 1.043 135 V CA -0.328 61.947 62.300 -0.041 0.000 0.906 135 V CB 0.865 32.671 31.823 -0.029 0.000 0.995 135 V HN 0.795 nan 8.190 nan 0.000 0.467 136 c N 4.822 123.376 118.600 -0.076 0.000 2.803 136 c HA 0.746 5.316 4.570 -0.000 0.000 0.389 136 c C 0.191 174.230 174.090 -0.084 0.000 1.433 136 c CA -1.122 55.152 56.329 -0.090 0.000 1.714 136 c CB 1.766 44.195 42.510 -0.135 0.000 2.106 136 c HN 0.831 nan 8.230 nan 0.000 0.480 137 R N 0.279 120.729 120.500 -0.083 0.000 2.561 137 R HA 0.675 5.015 4.340 -0.000 0.000 0.297 137 R C -0.917 175.351 176.300 -0.054 0.000 0.969 137 R CA -0.067 56.000 56.100 -0.055 0.000 0.879 137 R CB 1.627 31.908 30.300 -0.032 0.000 1.178 137 R HN 0.858 nan 8.270 nan 0.000 0.445 138 A N 2.580 125.393 122.820 -0.011 0.000 2.305 138 A HA 0.649 4.969 4.320 -0.000 0.000 0.322 138 A C -0.567 177.049 177.584 0.052 0.000 1.187 138 A CA -0.599 51.475 52.037 0.062 0.000 0.825 138 A CB 1.076 20.184 19.000 0.180 0.000 1.164 138 A HN 0.420 nan 8.150 nan 0.000 0.498 139 V N 1.537 121.484 119.914 0.056 0.000 2.531 139 V HA 0.862 4.982 4.120 -0.000 0.000 0.301 139 V C 0.491 176.592 176.094 0.012 0.000 1.034 139 V CA 0.256 62.558 62.300 0.004 0.000 0.865 139 V CB 1.343 33.166 31.823 -0.001 0.000 0.995 139 V HN 1.486 nan 8.190 nan 0.000 0.424 140 G N 2.222 110.984 108.800 -0.063 0.000 2.559 140 G HA2 0.441 4.400 3.960 -0.000 0.000 0.291 140 G HA3 0.441 4.400 3.960 -0.000 0.000 0.291 140 G C -1.206 173.642 174.900 -0.086 0.000 1.424 140 G CA -0.447 44.650 45.100 -0.005 0.000 0.786 140 G HN 0.521 nan 8.290 nan 0.000 0.485 141 W N 1.244 122.614 121.300 0.116 0.000 3.102 141 W HA 0.350 5.010 4.660 -0.000 0.000 0.401 141 W C 1.068 177.652 176.519 0.109 0.000 1.070 141 W CA -0.148 57.251 57.345 0.090 0.000 1.921 141 W CB 0.782 30.320 29.460 0.131 0.000 1.118 141 W HN 0.771 nan 8.180 nan 0.000 0.647 142 G N 1.164 110.130 108.800 0.276 0.000 2.611 142 G HA2 0.183 4.142 3.960 -0.000 0.000 0.273 142 G HA3 0.183 4.142 3.960 -0.000 0.000 0.273 142 G C 0.121 175.147 174.900 0.209 0.000 1.305 142 G CA -0.613 44.626 45.100 0.232 0.000 1.010 142 G HN 0.003 nan 8.290 nan 0.000 0.509 143 R N -1.101 119.537 120.500 0.230 0.000 2.640 143 R HA 0.133 4.473 4.340 -0.000 0.000 0.270 143 R C 1.728 178.133 176.300 0.175 0.000 1.024 143 R CA 0.761 56.994 56.100 0.222 0.000 1.085 143 R CB 0.382 30.875 30.300 0.322 0.000 0.963 143 R HN 0.660 nan 8.270 nan 0.000 0.426 144 T N -1.444 113.174 114.554 0.107 0.000 3.113 144 T HA 0.069 4.419 4.350 -0.000 0.000 0.256 144 T C 0.511 175.219 174.700 0.014 0.000 1.131 144 T CA 0.243 62.378 62.100 0.058 0.000 1.074 144 T CB -0.167 68.726 68.868 0.042 0.000 0.944 144 T HN 0.689 nan 8.240 nan 0.000 0.516 148 N N 0.422 119.137 118.700 0.026 0.000 2.238 148 N HA 0.280 5.019 4.740 -0.000 0.000 0.222 148 N C -0.058 175.484 175.510 0.054 0.000 1.133 148 N CA -0.065 53.017 53.050 0.053 0.000 0.854 148 N CB 0.824 39.331 38.487 0.033 0.000 1.041 148 N HN 0.552 nan 8.380 nan 0.000 0.510 149 E N 1.405 121.641 120.200 0.060 0.000 2.212 149 E HA 0.299 4.649 4.350 -0.000 0.000 0.270 149 E C -2.338 174.315 176.600 0.087 0.000 0.956 149 E CA -2.235 54.201 56.400 0.060 0.000 0.825 149 E CB 1.526 31.252 29.700 0.043 0.000 1.167 149 E HN 0.014 nan 8.360 nan 0.000 0.400 150 P HA 0.117 nan 4.420 nan 0.000 0.272 150 P C -2.630 174.732 177.300 0.103 0.000 1.240 150 P CA -1.345 61.806 63.100 0.085 0.000 0.791 150 P CB -0.230 31.509 31.700 0.065 0.000 0.978 151 P HA 0.028 nan 4.420 nan 0.000 0.268 151 P C 0.267 177.642 177.300 0.126 0.000 1.205 151 P CA 0.362 63.549 63.100 0.145 0.000 0.771 151 P CB 0.187 31.981 31.700 0.157 0.000 0.858 152 S N 1.772 117.558 115.700 0.143 0.000 2.549 152 S HA 0.015 4.485 4.470 -0.000 0.000 0.283 152 S C 0.946 175.633 174.600 0.145 0.000 1.320 152 S CA -0.231 58.037 58.200 0.113 0.000 1.058 152 S CB -0.084 63.162 63.200 0.077 0.000 0.882 152 S HN 0.302 nan 8.310 nan 0.000 0.498 153 D N 2.051 122.498 120.400 0.080 0.000 2.194 153 D HA 0.021 4.661 4.640 -0.000 0.000 0.204 153 D C 0.987 177.341 176.300 0.091 0.000 0.964 153 D CA 1.014 55.049 54.000 0.058 0.000 0.846 153 D CB -0.186 40.631 40.800 0.029 0.000 0.962 153 D HN 0.723 nan 8.370 nan 0.000 0.490 154 T N -0.836 113.716 114.554 -0.004 0.000 2.895 154 T HA 0.408 4.758 4.350 -0.000 0.000 0.283 154 T C 0.095 174.609 174.700 -0.311 0.000 1.014 154 T CA -1.035 60.925 62.100 -0.235 0.000 1.037 154 T CB 2.092 70.763 68.868 -0.329 0.000 1.006 154 T HN -0.181 nan 8.240 nan 0.000 0.468 155 L N 2.834 123.711 121.223 -0.578 0.000 2.559 155 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 155 L C 0.101 176.736 176.870 -0.391 0.000 1.205 155 L CA 0.915 55.283 54.840 -0.786 0.000 0.907 155 L CB -0.173 41.465 42.059 -0.702 0.000 1.153 155 L HN 0.658 nan 8.230 nan 0.000 0.490 156 Q N 4.532 124.131 119.800 -0.335 0.000 2.301 156 Q HA 0.459 4.799 4.340 -0.000 0.000 0.267 156 Q C -0.982 174.948 176.000 -0.116 0.000 1.035 156 Q CA -0.530 55.182 55.803 -0.153 0.000 0.856 156 Q CB 2.276 30.964 28.738 -0.083 0.000 1.337 156 Q HN 0.660 nan 8.270 nan 0.000 0.450 157 E N 0.689 120.853 120.200 -0.059 0.000 2.293 157 E HA 0.623 4.973 4.350 -0.000 0.000 0.270 157 E C -1.846 174.749 176.600 -0.009 0.000 0.879 157 E CA -0.684 55.696 56.400 -0.033 0.000 0.756 157 E CB 2.315 31.995 29.700 -0.034 0.000 1.208 157 E HN 0.273 nan 8.360 nan 0.000 0.428 158 V N 4.079 123.995 119.914 0.004 0.000 2.777 158 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 158 V C -1.333 174.764 176.094 0.005 0.000 1.112 158 V CA -0.748 61.559 62.300 0.011 0.000 0.917 158 V CB 2.026 33.867 31.823 0.030 0.000 1.018 158 V HN 0.658 nan 8.190 nan 0.000 0.426 159 K N 6.288 126.686 120.400 -0.003 0.000 2.298 159 K HA 0.648 4.968 4.320 -0.000 0.000 0.280 159 K C -0.735 175.857 176.600 -0.013 0.000 1.032 159 K CA -0.050 56.229 56.287 -0.014 0.000 0.958 159 K CB 1.027 33.519 32.500 -0.014 0.000 0.978 159 K HN 0.620 nan 8.250 nan 0.000 0.472 160 M N 1.957 121.536 119.600 -0.035 0.000 2.421 160 M HA 0.328 4.808 4.480 -0.000 0.000 0.287 160 M C -0.683 175.580 176.300 -0.061 0.000 1.183 160 M CA -0.702 54.576 55.300 -0.037 0.000 0.916 160 M CB 2.819 35.397 32.600 -0.036 0.000 1.701 160 M HN 0.436 nan 8.290 nan 0.000 0.470 161 R N 1.850 122.326 120.500 -0.041 0.000 2.486 161 R HA 0.601 4.940 4.340 -0.000 0.000 0.286 161 R C -0.810 175.460 176.300 -0.049 0.000 0.999 161 R CA -0.684 55.390 56.100 -0.043 0.000 0.993 161 R CB 1.007 31.293 30.300 -0.023 0.000 1.084 161 R HN 0.596 nan 8.270 nan 0.000 0.487 162 I N 5.604 126.144 120.570 -0.051 0.000 2.496 162 I HA 0.143 4.312 4.170 -0.000 0.000 0.285 162 I C 0.301 176.411 176.117 -0.012 0.000 1.080 162 I CA 0.079 61.355 61.300 -0.040 0.000 1.404 162 I CB 0.575 38.554 38.000 -0.034 0.000 1.403 162 I HN 0.516 nan 8.210 nan 0.000 0.539 163 L N 3.819 125.043 121.223 0.002 0.000 2.303 163 L HA 0.432 4.772 4.340 -0.000 0.000 0.266 163 L C 0.036 176.918 176.870 0.021 0.000 1.011 163 L CA -1.065 53.779 54.840 0.007 0.000 0.818 163 L CB 1.574 43.634 42.059 0.001 0.000 1.326 163 L HN 0.473 nan 8.230 nan 0.000 0.435 164 D N 1.529 121.940 120.400 0.019 0.000 2.423 164 D HA 0.031 4.671 4.640 -0.000 0.000 0.238 164 D C -1.498 174.824 176.300 0.037 0.000 1.142 164 D CA -0.974 53.047 54.000 0.035 0.000 0.884 164 D CB 0.994 41.810 40.800 0.027 0.000 1.199 164 D HN 0.259 nan 8.370 nan 0.000 0.438 165 P HA -0.183 nan 4.420 nan 0.000 0.228 165 P C 0.913 178.232 177.300 0.031 0.000 1.151 165 P CA 0.844 64.040 63.100 0.159 0.000 0.770 165 P CB 0.302 32.224 31.700 0.368 0.000 0.786 166 Q N 0.843 120.661 119.800 0.029 0.000 2.230 166 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 166 Q C 2.186 178.173 176.000 -0.022 0.000 0.963 166 Q CA 1.422 57.233 55.803 0.014 0.000 0.866 166 Q CB -1.257 27.496 28.738 0.025 0.000 0.931 166 Q HN 0.166 nan 8.270 nan 0.000 0.452 167 A N -1.205 121.592 122.820 -0.039 0.000 2.125 167 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 167 A C 1.724 179.289 177.584 -0.031 0.000 1.156 167 A CA 1.305 53.330 52.037 -0.020 0.000 0.671 167 A CB -0.551 18.440 19.000 -0.016 0.000 0.794 167 A HN 0.486 nan 8.150 nan 0.000 0.459 168 c N -0.296 118.169 118.600 -0.224 0.000 2.778 168 c HA 0.189 4.759 4.570 -0.000 0.000 0.294 168 c C 2.211 176.113 174.090 -0.314 0.000 1.331 168 c CA -0.088 56.001 56.329 -0.401 0.000 1.741 168 c CB -1.305 40.606 42.510 -0.999 0.000 2.106 168 c HN 0.840 nan 8.230 nan 0.000 0.603 169 K N 1.496 121.831 120.400 -0.108 0.000 2.152 169 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 169 K C 1.353 177.932 176.600 -0.034 0.000 1.048 169 K CA 2.361 58.636 56.287 -0.020 0.000 0.933 169 K CB -0.701 31.815 32.500 0.026 0.000 0.721 169 K HN 0.789 nan 8.250 nan 0.000 0.447 170 H N -1.467 117.510 119.070 -0.155 0.000 2.561 170 H HA 0.063 4.618 4.556 -0.000 0.000 0.278 170 H C -0.345 174.856 175.328 -0.211 0.000 1.014 170 H CA -0.081 55.837 56.048 -0.217 0.000 1.211 170 H CB -0.280 29.286 29.762 -0.327 0.000 1.365 170 H HN 0.053 nan 8.280 nan 0.000 0.594 171 F N 2.768 122.544 119.950 -0.291 0.000 2.335 171 F HA 0.176 4.703 4.527 -0.000 0.000 0.365 171 F C 1.040 176.833 175.800 -0.010 0.000 1.122 171 F CA -1.099 56.829 58.000 -0.121 0.000 1.151 171 F CB 0.991 39.942 39.000 -0.083 0.000 1.282 171 F HN 0.105 nan 8.300 nan 0.000 0.513 172 E N 1.696 121.995 120.200 0.166 0.000 2.113 172 E HA -0.273 4.077 4.350 -0.000 0.000 0.210 172 E C 0.391 177.026 176.600 0.059 0.000 1.040 172 E CA 1.990 58.443 56.400 0.088 0.000 0.847 172 E CB -0.146 29.589 29.700 0.059 0.000 0.755 172 E HN 0.648 nan 8.360 nan 0.000 0.459 173 D N -0.626 119.817 120.400 0.072 0.000 2.615 173 D HA 0.114 4.754 4.640 -0.000 0.000 0.236 173 D C -0.422 175.823 176.300 -0.090 0.000 1.233 173 D CA -0.225 53.768 54.000 -0.011 0.000 0.829 173 D CB -0.393 40.429 40.800 0.038 0.000 1.024 173 D HN -0.003 nan 8.370 nan 0.000 0.490 174 F N 1.903 121.744 119.950 -0.182 0.000 2.412 174 F HA 0.276 4.803 4.527 -0.000 0.000 0.348 174 F C 0.347 175.881 175.800 -0.444 0.000 1.102 174 F CA 0.027 57.928 58.000 -0.165 0.000 1.196 174 F CB 0.428 39.416 39.000 -0.019 0.000 1.144 174 F HN 0.039 nan 8.300 nan 0.000 0.541 178 E N 2.774 122.854 120.200 -0.199 0.000 2.028 178 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 178 E C -0.786 175.551 176.600 -0.439 0.000 0.984 178 E CA 1.518 57.772 56.400 -0.242 0.000 0.800 178 E CB -1.274 28.284 29.700 -0.236 0.000 0.758 178 E HN 0.486 nan 8.360 nan 0.000 0.448 179 P HA 0.125 nan 4.420 nan 0.000 0.257 179 P C -0.063 177.168 177.300 -0.115 0.000 1.241 179 P CA 0.486 63.276 63.100 -0.516 0.000 0.816 179 P CB 0.565 31.970 31.700 -0.493 0.000 1.150 180 Q N -0.362 119.311 119.800 -0.211 0.000 2.451 180 Q HA 0.628 4.968 4.340 -0.000 0.000 0.281 180 Q C -0.789 175.218 176.000 0.011 0.000 1.099 180 Q CA -0.902 54.830 55.803 -0.118 0.000 0.806 180 Q CB 2.580 31.164 28.738 -0.257 0.000 1.419 180 Q HN -0.029 nan 8.270 nan 0.000 0.427 181 L N 0.300 121.657 121.223 0.222 0.000 2.334 181 L HA 0.576 4.916 4.340 -0.000 0.000 0.276 181 L C -0.911 176.197 176.870 0.397 0.000 1.014 181 L CA -1.017 53.996 54.840 0.288 0.000 0.815 181 L CB 1.863 44.010 42.059 0.148 0.000 1.268 181 L HN 0.638 nan 8.230 nan 0.000 0.428 182 c N 3.960 122.723 118.600 0.271 0.000 2.251 182 c HA 0.744 5.314 4.570 -0.000 0.000 0.323 182 c C -0.187 173.933 174.090 0.051 0.000 1.241 182 c CA -0.316 56.033 56.329 0.033 0.000 1.601 182 c CB -0.114 42.272 42.510 -0.208 0.000 2.251 182 c HN 0.534 nan 8.230 nan 0.000 0.488 183 V N 6.525 126.497 119.914 0.096 0.000 2.709 183 V HA 0.990 5.110 4.120 -0.000 0.000 0.308 183 V C 0.571 176.721 176.094 0.093 0.000 1.062 183 V CA 0.647 62.971 62.300 0.039 0.000 0.901 183 V CB 1.011 32.746 31.823 -0.147 0.000 1.003 183 V HN 1.474 nan 8.190 nan 0.000 0.425 184 G N 3.033 111.860 108.800 0.045 0.000 2.422 184 G HA2 0.028 3.988 3.960 -0.000 0.000 0.607 184 G HA3 0.028 3.988 3.960 -0.000 0.000 0.607 184 G C -0.022 174.907 174.900 0.048 0.000 1.270 184 G CA -0.366 44.770 45.100 0.061 0.000 0.992 184 G HN 0.677 nan 8.290 nan 0.000 0.499 185 K N -1.314 119.082 120.400 -0.007 0.000 2.947 185 K HA -0.250 4.070 4.320 -0.000 0.000 0.279 185 K C 0.919 177.515 176.600 -0.007 0.000 1.052 185 K CA 2.372 58.652 56.287 -0.012 0.000 0.838 185 K CB -0.658 31.835 32.500 -0.012 0.000 1.230 185 K HN 0.635 nan 8.250 nan 0.000 0.436 186 K N -0.184 120.216 120.400 -0.000 0.000 2.346 186 K HA 0.366 4.686 4.320 -0.000 0.000 0.238 186 K C 1.598 178.200 176.600 0.003 0.000 1.039 186 K CA -0.461 55.827 56.287 0.001 0.000 0.861 186 K CB 1.007 33.510 32.500 0.005 0.000 1.278 186 K HN 0.050 nan 8.250 nan 0.000 0.460 187 I N -2.180 118.390 120.570 -0.000 0.000 3.228 187 I HA 0.148 4.317 4.170 -0.000 0.000 0.279 187 I C 0.484 176.605 176.117 0.007 0.000 1.221 187 I CA -0.041 61.256 61.300 -0.005 0.000 1.458 187 I CB 0.090 38.080 38.000 -0.016 0.000 1.105 187 I HN 0.215 nan 8.210 nan 0.000 0.445 188 R N 3.552 124.061 120.500 0.015 0.000 2.485 188 R HA 0.062 4.402 4.340 -0.000 0.000 0.304 188 R C -0.511 175.820 176.300 0.053 0.000 0.934 188 R CA 0.552 56.668 56.100 0.028 0.000 1.102 188 R CB -0.228 30.086 30.300 0.023 0.000 0.906 188 R HN 0.499 nan 8.270 nan 0.000 0.407 189 N N 0.727 119.470 118.700 0.071 0.000 3.355 189 N HA 0.158 4.898 4.740 -0.000 0.000 0.238 189 N C -1.374 174.224 175.510 0.146 0.000 1.466 189 N CA -0.571 52.550 53.050 0.119 0.000 0.882 189 N CB 1.079 39.631 38.487 0.108 0.000 1.406 189 N HN 0.124 nan 8.380 nan 0.000 0.500 190 V N -1.193 118.837 119.914 0.194 0.000 3.211 190 V HA 0.815 4.935 4.120 -0.000 0.000 0.319 190 V C -0.429 175.828 176.094 0.273 0.000 1.096 190 V CA -0.268 62.149 62.300 0.195 0.000 1.029 190 V CB 1.401 33.315 31.823 0.151 0.000 1.137 190 V HN 0.791 nan 8.190 nan 0.000 0.453 191 Y N -1.225 119.111 120.300 0.061 0.000 2.914 191 Y HA 0.395 4.945 4.550 -0.000 0.000 0.327 191 Y C -0.253 175.693 175.900 0.076 0.000 1.440 191 Y CA -1.401 56.738 58.100 0.065 0.000 1.086 191 Y CB 1.357 39.859 38.460 0.070 0.000 1.544 191 Y HN 0.655 nan 8.280 nan 0.000 0.442 192 K N 1.463 121.571 120.400 -0.485 0.000 2.477 192 K HA 0.179 4.499 4.320 -0.000 0.000 0.275 192 K C 0.614 177.222 176.600 0.014 0.000 1.054 192 K CA 1.804 57.926 56.287 -0.273 0.000 1.135 192 K CB -0.326 31.961 32.500 -0.355 0.000 0.854 192 K HN 0.906 nan 8.250 nan 0.000 0.484 193 G N 3.029 111.860 108.800 0.051 0.000 2.234 193 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 193 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 193 G C 0.476 175.475 174.900 0.164 0.000 0.997 193 G CA 0.159 45.335 45.100 0.127 0.000 0.623 193 G HN 0.699 nan 8.290 nan 0.000 0.514 194 D N 1.088 121.569 120.400 0.134 0.000 2.348 194 D HA 0.177 4.817 4.640 -0.000 0.000 0.211 194 D C 1.406 177.767 176.300 0.102 0.000 0.998 194 D CA 0.747 54.830 54.000 0.139 0.000 0.873 194 D CB 0.082 40.956 40.800 0.124 0.000 0.925 194 D HN 0.388 nan 8.370 nan 0.000 0.524 195 S N -0.432 115.316 115.700 0.079 0.000 2.561 195 S HA 0.251 4.720 4.470 -0.000 0.000 0.294 195 S C 1.620 176.244 174.600 0.039 0.000 1.294 195 S CA 0.822 59.059 58.200 0.062 0.000 1.055 195 S CB 0.874 64.149 63.200 0.125 0.000 0.819 195 S HN 0.475 nan 8.310 nan 0.000 0.503 196 G N 1.871 110.696 108.800 0.042 0.000 2.267 196 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.257 196 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.257 196 G C 0.449 175.509 174.900 0.267 0.000 0.998 196 G CA 0.026 45.183 45.100 0.095 0.000 0.620 196 G HN 1.184 nan 8.290 nan 0.000 0.529 197 G N 1.218 110.160 108.800 0.237 0.000 2.544 197 G HA2 0.526 4.485 3.960 -0.000 0.000 0.242 197 G HA3 0.526 4.485 3.960 -0.000 0.000 0.242 197 G C -1.833 173.222 174.900 0.260 0.000 1.247 197 G CA 0.032 45.299 45.100 0.278 0.000 0.840 197 G HN 0.414 nan 8.290 nan 0.000 0.578 198 P HA 0.305 nan 4.420 nan 0.000 0.290 198 P C -1.045 176.203 177.300 -0.086 0.000 1.275 198 P CA -0.750 62.182 63.100 -0.278 0.000 0.841 198 P CB 2.163 33.237 31.700 -1.044 0.000 1.042 199 L N 3.857 125.026 121.223 -0.090 0.000 2.301 199 L HA 0.374 4.713 4.340 -0.000 0.000 0.278 199 L C -1.116 175.643 176.870 -0.185 0.000 1.022 199 L CA -0.531 54.219 54.840 -0.149 0.000 0.854 199 L CB 0.076 41.922 42.059 -0.354 0.000 1.226 199 L HN 0.136 nan 8.230 nan 0.000 0.429 200 L N 5.151 126.277 121.223 -0.162 0.000 2.289 200 L HA 0.616 4.956 4.340 -0.000 0.000 0.285 200 L C -0.127 176.679 176.870 -0.107 0.000 1.049 200 L CA 0.110 54.863 54.840 -0.146 0.000 0.804 200 L CB 1.391 43.372 42.059 -0.130 0.000 1.195 200 L HN 0.602 nan 8.230 nan 0.000 0.428 209 A N 5.302 128.022 122.820 -0.167 0.000 2.438 209 A HA 0.342 4.661 4.320 -0.000 0.000 0.280 209 A C 0.675 178.210 177.584 -0.082 0.000 1.160 209 A CA 0.104 52.014 52.037 -0.213 0.000 0.821 209 A CB 0.355 19.160 19.000 -0.325 0.000 1.101 209 A HN 0.722 nan 8.150 nan 0.000 0.515 210 Q N 1.802 121.555 119.800 -0.078 0.000 2.396 210 Q HA 0.186 4.526 4.340 -0.000 0.000 0.220 210 Q C 0.881 176.901 176.000 0.034 0.000 0.900 210 Q CA 1.170 56.962 55.803 -0.018 0.000 0.925 210 Q CB 0.840 29.550 28.738 -0.047 0.000 1.065 210 Q HN 0.880 nan 8.270 nan 0.000 0.535 211 G N -0.067 108.749 108.800 0.027 0.000 2.727 211 G HA2 0.673 4.633 3.960 -0.000 0.000 0.289 211 G HA3 0.673 4.633 3.960 -0.000 0.000 0.289 211 G C -1.450 173.607 174.900 0.262 0.000 1.418 211 G CA -0.645 44.546 45.100 0.153 0.000 0.818 211 G HN 0.015 nan 8.290 nan 0.000 0.486 212 I N 0.873 121.665 120.570 0.370 0.000 2.466 212 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 212 I C 0.610 176.852 176.117 0.208 0.000 1.026 212 I CA -0.958 60.545 61.300 0.339 0.000 1.078 212 I CB 2.103 40.253 38.000 0.251 0.000 1.249 212 I HN 0.653 nan 8.210 nan 0.000 0.429 213 A N 4.115 126.953 122.820 0.030 0.000 2.545 213 A HA 0.247 4.567 4.320 -0.000 0.000 0.253 213 A C 0.870 178.269 177.584 -0.309 0.000 1.074 213 A CA 0.579 52.235 52.037 -0.634 0.000 0.760 213 A CB 0.504 19.294 19.000 -0.349 0.000 1.005 213 A HN 0.831 nan 8.150 nan 0.000 0.506 214 S N 1.754 117.208 115.700 -0.410 0.000 2.942 214 S HA 0.444 4.914 4.470 -0.000 0.000 0.220 214 S C 0.064 174.641 174.600 -0.040 0.000 0.945 214 S CA 0.893 59.032 58.200 -0.102 0.000 0.851 214 S CB -0.056 63.088 63.200 -0.094 0.000 0.820 214 S HN 1.140 nan 8.310 nan 0.000 0.624 215 Y N 0.772 120.926 120.300 -0.243 0.000 2.588 215 Y HA 0.785 5.334 4.550 -0.000 0.000 0.343 215 Y C -0.651 175.126 175.900 -0.206 0.000 1.065 215 Y CA -1.251 56.707 58.100 -0.237 0.000 1.038 215 Y CB 1.178 39.485 38.460 -0.255 0.000 1.297 215 Y HN 0.201 nan 8.280 nan 0.000 0.467 216 V N -0.021 119.979 119.914 0.144 0.000 3.119 216 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 216 V C -1.480 174.812 176.094 0.329 0.000 1.259 216 V CA -1.253 61.173 62.300 0.211 0.000 1.067 216 V CB 1.814 33.767 31.823 0.216 0.000 1.123 216 V HN 0.828 nan 8.190 nan 0.000 0.463 217 L N 1.033 122.489 121.223 0.388 0.000 2.334 217 L HA 0.592 4.932 4.340 -0.000 0.000 0.277 217 L C 1.678 178.732 176.870 0.307 0.000 1.075 217 L CA 0.189 55.236 54.840 0.346 0.000 0.804 217 L CB 1.097 43.339 42.059 0.304 0.000 1.174 217 L HN 0.693 nan 8.230 nan 0.000 0.438 218 R N 0.960 121.599 120.500 0.232 0.000 2.127 218 R HA -0.143 4.196 4.340 -0.000 0.000 0.238 218 R C 0.300 176.772 176.300 0.288 0.000 1.134 218 R CA 1.158 57.406 56.100 0.246 0.000 0.975 218 R CB -0.371 30.017 30.300 0.147 0.000 0.865 218 R HN 0.820 nan 8.270 nan 0.000 0.447 224 K N 1.221 121.667 120.400 0.077 0.000 2.525 224 K HA 0.411 4.731 4.320 -0.000 0.000 0.262 224 K C -1.878 174.789 176.600 0.111 0.000 1.049 224 K CA -1.096 55.224 56.287 0.055 0.000 0.961 224 K CB 0.313 32.821 32.500 0.013 0.000 1.258 224 K HN 0.225 nan 8.250 nan 0.000 0.501 225 P HA -0.014 nan 4.420 nan 0.000 0.272 225 P C -0.851 176.625 177.300 0.294 0.000 1.248 225 P CA -0.025 63.200 63.100 0.209 0.000 0.799 225 P CB 0.675 32.468 31.700 0.156 0.000 0.997 226 S N -1.171 114.665 115.700 0.226 0.000 2.677 226 S HA 0.473 4.942 4.470 -0.000 0.000 0.304 226 S C -0.502 174.073 174.600 -0.042 0.000 1.108 226 S CA -0.738 57.517 58.200 0.092 0.000 0.944 226 S CB 1.419 64.665 63.200 0.077 0.000 1.127 226 S HN 0.239 nan 8.310 nan 0.000 0.511 227 V N 2.473 122.105 119.914 -0.469 0.000 2.398 227 V HA 0.530 4.649 4.120 -0.000 0.000 0.286 227 V C -1.282 174.592 176.094 -0.367 0.000 1.026 227 V CA -0.328 61.684 62.300 -0.481 0.000 0.868 227 V CB 0.484 31.565 31.823 -1.236 0.000 0.982 227 V HN 0.675 nan 8.190 nan 0.000 0.443 228 F N 1.366 121.240 119.950 -0.126 0.000 2.522 228 F HA 0.500 5.027 4.527 -0.000 0.000 0.324 228 F C 0.827 176.622 175.800 -0.007 0.000 1.077 228 F CA -0.666 57.306 58.000 -0.046 0.000 0.944 228 F CB 1.887 40.887 39.000 -0.000 0.000 1.175 228 F HN 0.306 nan 8.300 nan 0.000 0.468 229 T N 2.835 117.496 114.554 0.178 0.000 2.814 229 T HA 0.157 4.507 4.350 -0.000 0.000 0.297 229 T C 0.275 175.098 174.700 0.205 0.000 0.956 229 T CA -0.458 61.724 62.100 0.136 0.000 1.123 229 T CB 0.233 69.121 68.868 0.034 0.000 0.902 229 T HN 0.407 nan 8.240 nan 0.000 0.528 230 R N 4.343 124.978 120.500 0.225 0.000 2.291 230 R HA 0.179 4.519 4.340 -0.000 0.000 0.333 230 R C 1.222 177.720 176.300 0.331 0.000 1.082 230 R CA -0.242 55.993 56.100 0.224 0.000 0.948 230 R CB -0.146 30.249 30.300 0.159 0.000 1.009 230 R HN 0.707 nan 8.270 nan 0.000 0.460 231 I N 2.408 123.134 120.570 0.261 0.000 2.118 231 I HA -0.401 3.768 4.170 -0.000 0.000 0.241 231 I C 2.353 178.642 176.117 0.286 0.000 1.070 231 I CA 1.951 63.421 61.300 0.282 0.000 1.327 231 I CB -0.458 37.667 38.000 0.209 0.000 1.034 231 I HN 0.720 nan 8.210 nan 0.000 0.405 232 S N 0.036 115.853 115.700 0.194 0.000 2.392 232 S HA -0.377 4.092 4.470 -0.000 0.000 0.232 232 S C 1.940 176.624 174.600 0.138 0.000 1.041 232 S CA 2.073 60.357 58.200 0.141 0.000 1.026 232 S CB -1.009 62.249 63.200 0.097 0.000 0.845 232 S HN 0.608 nan 8.310 nan 0.000 0.465 233 H N 0.251 119.369 119.070 0.079 0.000 2.489 233 H HA 0.017 4.573 4.556 -0.000 0.000 0.293 233 H C 0.723 175.924 175.328 -0.211 0.000 1.066 233 H CA 1.602 57.595 56.048 -0.093 0.000 1.305 233 H CB -0.190 29.452 29.762 -0.200 0.000 1.386 233 H HN 0.637 nan 8.280 nan 0.000 0.551 234 Y N -1.240 119.117 120.300 0.094 0.000 2.531 234 Y HA 0.186 4.736 4.550 -0.000 0.000 0.249 234 Y C 2.057 178.061 175.900 0.175 0.000 1.168 234 Y CA -0.136 58.053 58.100 0.148 0.000 1.226 234 Y CB 0.243 38.875 38.460 0.287 0.000 1.177 234 Y HN 0.019 nan 8.280 nan 0.000 0.527 235 R N 2.074 122.691 120.500 0.196 0.000 2.134 235 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 235 R C -1.138 175.208 176.300 0.077 0.000 1.143 235 R CA 2.190 58.360 56.100 0.117 0.000 0.957 235 R CB -1.604 28.732 30.300 0.058 0.000 0.867 235 R HN 0.166 nan 8.270 nan 0.000 0.441 236 P HA -0.138 nan 4.420 nan 0.000 0.215 236 P C 0.705 178.051 177.300 0.076 0.000 1.153 236 P CA 1.466 64.588 63.100 0.038 0.000 0.853 236 P CB -0.367 31.342 31.700 0.016 0.000 0.788 237 W N 0.274 121.573 121.300 -0.002 0.000 2.381 237 W HA -0.098 4.562 4.660 -0.000 0.000 0.301 237 W C 1.930 178.421 176.519 -0.046 0.000 1.205 237 W CA 1.209 58.552 57.345 -0.002 0.000 1.285 237 W CB -0.872 28.646 29.460 0.097 0.000 1.133 237 W HN -0.204 nan 8.180 nan 0.000 0.521 238 I N 1.208 121.737 120.570 -0.068 0.000 2.163 238 I HA -0.400 3.770 4.170 -0.000 0.000 0.243 238 I C 2.164 178.030 176.117 -0.417 0.000 1.085 238 I CA 1.643 62.735 61.300 -0.346 0.000 1.347 238 I CB -0.835 37.124 38.000 -0.068 0.000 1.044 238 I HN 0.030 nan 8.210 nan 0.000 0.408 239 N N 1.009 119.565 118.700 -0.241 0.000 2.104 239 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 239 N C 1.759 177.097 175.510 -0.286 0.000 1.024 239 N CA 1.241 54.154 53.050 -0.229 0.000 0.853 239 N CB -0.376 38.034 38.487 -0.129 0.000 1.008 239 N HN 0.390 nan 8.380 nan 0.000 0.424 240 K N 0.870 121.096 120.400 -0.290 0.000 2.002 240 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 240 K C 1.859 178.216 176.600 -0.406 0.000 1.048 240 K CA 0.908 57.027 56.287 -0.281 0.000 0.930 240 K CB -0.020 32.351 32.500 -0.215 0.000 0.714 240 K HN -0.017 nan 8.250 nan 0.000 0.438 241 I N 1.775 121.957 120.570 -0.647 0.000 2.264 241 I HA -0.279 3.890 4.170 -0.000 0.000 0.248 241 I C 2.287 177.939 176.117 -0.776 0.000 1.111 241 I CA 1.338 62.153 61.300 -0.809 0.000 1.382 241 I CB -0.905 36.380 38.000 -1.192 0.000 1.060 241 I HN 0.296 nan 8.210 nan 0.000 0.418 242 L N -0.154 120.626 121.223 -0.739 0.000 2.141 242 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 242 L C 2.758 179.405 176.870 -0.372 0.000 1.094 242 L CA 1.019 55.453 54.840 -0.677 0.000 0.763 242 L CB -0.530 41.200 42.059 -0.549 0.000 0.908 242 L HN 0.205 nan 8.230 nan 0.000 0.437 243 R N 0.323 120.648 120.500 -0.293 0.000 2.090 243 R HA -0.110 4.229 4.340 -0.000 0.000 0.228 243 R C 1.502 177.717 176.300 -0.141 0.000 1.110 243 R CA 1.067 57.060 56.100 -0.179 0.000 0.973 243 R CB -0.037 30.174 30.300 -0.149 0.000 0.869 243 R HN 0.420 nan 8.270 nan 0.000 0.440 244 E N -0.052 120.045 120.200 -0.172 0.000 2.465 244 E HA 0.100 4.449 4.350 -0.000 0.000 0.191 244 E C -0.193 176.367 176.600 -0.066 0.000 1.053 244 E CA -0.020 56.317 56.400 -0.106 0.000 0.869 244 E CB 0.282 29.920 29.700 -0.102 0.000 0.977 244 E HN 0.242 nan 8.360 nan 0.000 0.483 245 N N 0.000 118.655 118.700 -0.075 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.098 53.050 0.080 0.000 0.885 245 N CB 0.000 38.565 38.487 0.130 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667