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 3hu5_1_A DATA FIRST_RESID 6 DATA SEQUENCE NRTVALAIID XQNDFVLPGA PACVEGAXGT VPVIAGLLAK ARAEGWXVLH DATA SEQUENCE VVRAHRADGS DAEKSREHLF LEGGGLCVAG TPGAEIVAGL EPASGETVLV DATA SEQUENCE KTRFSAFXGT ECDXLLRRRG VDTLLVSGTQ YPNCIRGTAV DAFALDYDVV DATA SEQUENCE VVTDACSART PGVAESNIND XRAXGITCVP LTALDDVLAR 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.524 175.510 0.024 0.000 1.280 6 N CA 0.000 53.069 53.050 0.031 0.000 0.885 6 N CB 0.000 38.511 38.487 0.040 0.000 1.341 7 R N -0.003 120.511 120.500 0.024 0.000 2.596 7 R HA 0.686 5.025 4.340 -0.001 0.000 0.267 7 R C -0.392 175.912 176.300 0.006 0.000 1.026 7 R CA -0.612 55.486 56.100 -0.002 0.000 1.087 7 R CB 1.252 31.530 30.300 -0.038 0.000 1.132 7 R HN 0.590 nan 8.270 nan 0.000 0.531 8 T N 1.579 116.129 114.554 -0.007 0.000 2.821 8 T HA 0.288 4.638 4.350 -0.001 0.000 0.307 8 T C -0.448 174.213 174.700 -0.066 0.000 1.034 8 T CA -0.545 61.556 62.100 0.002 0.000 0.953 8 T CB 1.053 69.940 68.868 0.031 0.000 0.968 8 T HN 0.125 nan 8.240 nan 0.000 0.462 9 V N 2.842 122.650 119.914 -0.177 0.000 2.472 9 V HA 0.838 4.957 4.120 -0.001 0.000 0.290 9 V C 0.246 176.175 176.094 -0.276 0.000 1.037 9 V CA -0.773 61.265 62.300 -0.436 0.000 0.908 9 V CB 1.440 32.521 31.823 -1.238 0.000 0.985 9 V HN 1.019 nan 8.190 nan 0.000 0.454 10 A N 4.392 127.077 122.820 -0.226 0.000 2.374 10 A HA 0.896 5.215 4.320 -0.001 0.000 0.317 10 A C -1.221 176.274 177.584 -0.148 0.000 1.094 10 A CA -0.617 51.344 52.037 -0.127 0.000 0.765 10 A CB 1.565 20.506 19.000 -0.099 0.000 1.268 10 A HN 0.837 nan 8.150 nan 0.000 0.438 11 L N 1.860 123.045 121.223 -0.065 0.000 2.305 11 L HA 0.790 5.130 4.340 -0.001 0.000 0.284 11 L C 0.056 176.858 176.870 -0.113 0.000 1.013 11 L CA -0.152 54.653 54.840 -0.058 0.000 0.819 11 L CB 1.239 43.331 42.059 0.054 0.000 1.227 11 L HN 0.880 nan 8.230 nan 0.000 0.417 12 A N 6.536 129.280 122.820 -0.128 0.000 2.304 12 A HA 0.751 5.071 4.320 -0.001 0.000 0.323 12 A C -0.639 176.859 177.584 -0.142 0.000 1.195 12 A CA -0.462 51.482 52.037 -0.155 0.000 0.826 12 A CB 0.357 19.265 19.000 -0.152 0.000 1.184 12 A HN 0.714 nan 8.150 nan 0.000 0.496 13 I N 3.622 124.091 120.570 -0.169 0.000 2.354 13 I HA 0.327 4.497 4.170 -0.001 0.000 0.286 13 I C -0.803 175.266 176.117 -0.079 0.000 1.007 13 I CA -0.101 61.129 61.300 -0.118 0.000 1.167 13 I CB 1.223 39.155 38.000 -0.113 0.000 1.320 13 I HN 0.492 nan 8.210 nan 0.000 0.458 14 I N 5.996 126.513 120.570 -0.088 0.000 2.362 14 I HA 0.362 4.532 4.170 -0.001 0.000 0.289 14 I C -0.470 175.586 176.117 -0.103 0.000 0.994 14 I CA -0.321 60.923 61.300 -0.093 0.000 1.158 14 I CB 1.151 39.077 38.000 -0.123 0.000 1.315 14 I HN 0.568 nan 8.210 nan 0.000 0.451 18 N N 0.810 119.535 118.700 0.042 0.000 2.049 18 N HA -0.199 4.540 4.740 -0.001 0.000 0.198 18 N C 0.662 176.150 175.510 -0.037 0.000 1.030 18 N CA 1.962 55.016 53.050 0.007 0.000 0.870 18 N CB -0.058 38.421 38.487 -0.013 0.000 1.045 18 N HN 0.556 nan 8.380 nan 0.000 0.434 19 D N -0.471 119.848 120.400 -0.135 0.000 2.265 19 D HA -0.099 4.540 4.640 -0.001 0.000 0.208 19 D C 1.284 177.383 176.300 -0.336 0.000 0.977 19 D CA 0.667 54.504 54.000 -0.272 0.000 0.871 19 D CB -0.198 40.345 40.800 -0.429 0.000 0.925 19 D HN 0.301 nan 8.370 nan 0.000 0.485 20 F N -0.988 118.974 119.950 0.021 0.000 2.717 20 F HA 0.097 4.624 4.527 -0.001 0.000 0.295 20 F C 2.061 177.869 175.800 0.014 0.000 1.117 20 F CA 0.074 58.087 58.000 0.022 0.000 1.361 20 F CB 0.343 39.358 39.000 0.025 0.000 1.112 20 F HN -0.178 nan 8.300 nan 0.000 0.594 21 V N -0.795 119.215 119.914 0.160 0.000 3.219 21 V HA 0.151 4.270 4.120 -0.001 0.000 0.240 21 V C 0.771 176.901 176.094 0.059 0.000 1.222 21 V CA 0.032 62.396 62.300 0.108 0.000 1.181 21 V CB 0.175 32.053 31.823 0.092 0.000 0.941 21 V HN -0.107 nan 8.190 nan 0.000 0.471 22 L N 2.637 123.882 121.223 0.037 0.000 2.410 22 L HA 0.258 4.598 4.340 -0.001 0.000 0.273 22 L C -2.267 174.613 176.870 0.016 0.000 1.144 22 L CA -1.505 53.347 54.840 0.019 0.000 0.863 22 L CB 0.158 42.220 42.059 0.004 0.000 1.140 22 L HN 0.075 nan 8.230 nan 0.000 0.463 23 P HA -0.053 nan 4.420 nan 0.000 0.263 23 P C 0.836 178.140 177.300 0.007 0.000 1.175 23 P CA 1.002 64.112 63.100 0.015 0.000 0.761 23 P CB 0.635 32.342 31.700 0.013 0.000 0.794 24 G N 1.554 110.358 108.800 0.006 0.000 2.205 24 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.261 24 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.261 24 G C 0.540 175.433 174.900 -0.011 0.000 0.980 24 G CA 0.102 45.201 45.100 -0.001 0.000 0.632 24 G HN 0.862 nan 8.290 nan 0.000 0.533 25 A N 0.921 123.732 122.820 -0.015 0.000 2.406 25 A HA 0.636 4.955 4.320 -0.001 0.000 0.243 25 A C 0.116 177.678 177.584 -0.036 0.000 1.082 25 A CA 0.100 52.115 52.037 -0.037 0.000 0.786 25 A CB 0.513 19.482 19.000 -0.051 0.000 1.029 25 A HN 0.198 nan 8.150 nan 0.000 0.495 26 P HA 0.011 nan 4.420 nan 0.000 0.220 26 P C 0.655 177.941 177.300 -0.023 0.000 1.152 26 P CA 1.670 64.745 63.100 -0.042 0.000 0.812 26 P CB 0.192 31.853 31.700 -0.065 0.000 0.792 27 A N -0.873 121.915 122.820 -0.054 0.000 2.507 27 A HA 0.207 4.527 4.320 -0.001 0.000 0.270 27 A C 0.675 178.315 177.584 0.093 0.000 1.318 27 A CA -0.375 51.666 52.037 0.008 0.000 0.924 27 A CB -1.434 17.510 19.000 -0.092 0.000 1.061 27 A HN 0.313 nan 8.150 nan 0.000 0.516 28 C N 0.980 120.314 119.300 0.056 0.000 2.596 28 C HA 0.354 4.814 4.460 -0.001 0.000 0.414 28 C C 0.493 175.554 174.990 0.118 0.000 1.396 28 C CA 0.080 59.150 59.018 0.086 0.000 1.698 28 C CB -1.022 26.746 27.740 0.047 0.000 2.572 28 C HN 0.406 nan 8.230 nan 0.000 0.604 29 V N 8.522 128.521 119.914 0.142 0.000 2.348 29 V HA 0.170 4.290 4.120 -0.001 0.000 0.270 29 V C 0.943 177.080 176.094 0.072 0.000 1.037 29 V CA 0.093 62.455 62.300 0.104 0.000 0.872 29 V CB 1.191 33.071 31.823 0.094 0.000 1.002 29 V HN 0.997 nan 8.190 nan 0.000 0.464 30 E N 3.905 124.140 120.200 0.058 0.000 2.114 30 E HA -0.194 4.155 4.350 -0.001 0.000 0.199 30 E C 2.166 178.792 176.600 0.043 0.000 1.008 30 E CA 1.761 58.188 56.400 0.045 0.000 0.810 30 E CB -0.164 29.558 29.700 0.038 0.000 0.739 30 E HN 0.873 nan 8.360 nan 0.000 0.456 31 G N -0.278 108.551 108.800 0.047 0.000 2.813 31 G HA2 0.184 4.144 3.960 -0.001 0.000 0.209 31 G HA3 0.184 4.144 3.960 -0.001 0.000 0.209 31 G C 0.612 175.536 174.900 0.039 0.000 1.150 31 G CA 0.315 45.443 45.100 0.046 0.000 0.785 31 G HN 0.395 nan 8.290 nan 0.000 0.535 35 T N 0.001 114.567 114.554 0.020 0.000 3.100 35 T HA 0.217 4.566 4.350 -0.001 0.000 0.253 35 T C 2.169 176.877 174.700 0.013 0.000 1.118 35 T CA 1.006 63.116 62.100 0.016 0.000 1.058 35 T CB 0.402 69.272 68.868 0.004 0.000 0.953 35 T HN 0.046 nan 8.240 nan 0.000 0.515 36 V N 2.764 122.688 119.914 0.016 0.000 2.324 36 V HA -0.115 4.004 4.120 -0.001 0.000 0.250 36 V C -0.090 176.015 176.094 0.018 0.000 1.060 36 V CA 1.965 64.276 62.300 0.018 0.000 1.042 36 V CB -1.507 30.329 31.823 0.021 0.000 0.650 36 V HN 0.420 nan 8.190 nan 0.000 0.450 37 P HA -0.098 nan 4.420 nan 0.000 0.215 37 P C 1.900 179.210 177.300 0.016 0.000 1.153 37 P CA 1.250 64.359 63.100 0.015 0.000 0.853 37 P CB -0.050 31.658 31.700 0.014 0.000 0.788 38 V N -0.466 119.458 119.914 0.017 0.000 2.379 38 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 38 V C 2.329 178.435 176.094 0.019 0.000 1.044 38 V CA 1.464 63.776 62.300 0.019 0.000 1.036 38 V CB -1.066 30.769 31.823 0.020 0.000 0.664 38 V HN 0.046 nan 8.190 nan 0.000 0.453 39 I N 0.820 121.398 120.570 0.014 0.000 2.208 39 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 39 I C 2.686 178.816 176.117 0.023 0.000 1.097 39 I CA 1.550 62.858 61.300 0.013 0.000 1.363 39 I CB -0.667 37.337 38.000 0.006 0.000 1.051 39 I HN 0.294 nan 8.210 nan 0.000 0.413 40 A N 1.156 123.990 122.820 0.023 0.000 1.902 40 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 40 A C 2.469 180.064 177.584 0.019 0.000 1.181 40 A CA 1.858 53.910 52.037 0.024 0.000 0.623 40 A CB -1.404 17.609 19.000 0.021 0.000 0.818 40 A HN 0.460 nan 8.150 nan 0.000 0.443 41 G N -0.178 108.632 108.800 0.017 0.000 2.440 41 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 41 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 41 G C 1.482 176.393 174.900 0.018 0.000 1.154 41 G CA 1.250 46.358 45.100 0.013 0.000 0.767 41 G HN 0.467 nan 8.290 nan 0.000 0.552 42 L N 0.102 121.346 121.223 0.036 0.000 2.017 42 L HA 0.060 4.399 4.340 -0.001 0.000 0.208 42 L C 2.528 179.436 176.870 0.064 0.000 1.073 42 L CA 1.528 56.407 54.840 0.066 0.000 0.745 42 L CB -0.598 41.500 42.059 0.065 0.000 0.894 42 L HN 0.203 nan 8.230 nan 0.000 0.432 43 L N -0.274 120.974 121.223 0.041 0.000 2.083 43 L HA -0.049 4.291 4.340 -0.001 0.000 0.209 43 L C 2.446 179.321 176.870 0.008 0.000 1.083 43 L CA 2.007 56.869 54.840 0.036 0.000 0.752 43 L CB -1.109 40.977 42.059 0.044 0.000 0.899 43 L HN 0.281 nan 8.230 nan 0.000 0.433 44 A N -0.703 122.113 122.820 -0.006 0.000 1.930 44 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 44 A C 2.446 179.972 177.584 -0.095 0.000 1.175 44 A CA 1.758 53.773 52.037 -0.038 0.000 0.627 44 A CB -0.549 18.434 19.000 -0.028 0.000 0.815 44 A HN 0.496 nan 8.150 nan 0.000 0.443 45 K N -0.179 120.159 120.400 -0.104 0.000 2.026 45 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 45 K C 2.199 178.516 176.600 -0.472 0.000 1.048 45 K CA 1.220 57.367 56.287 -0.234 0.000 0.929 45 K CB -0.384 32.032 32.500 -0.140 0.000 0.713 45 K HN 0.332 nan 8.250 nan 0.000 0.439 46 A N 1.583 124.238 122.820 -0.275 0.000 1.903 46 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 46 A C 2.143 179.582 177.584 -0.241 0.000 1.191 46 A CA 2.005 53.929 52.037 -0.187 0.000 0.638 46 A CB -0.622 18.512 19.000 0.223 0.000 0.823 46 A HN 0.387 nan 8.150 nan 0.000 0.451 47 R N -0.853 119.565 120.500 -0.137 0.000 2.092 47 R HA -0.011 4.328 4.340 -0.001 0.000 0.231 47 R C 2.438 178.637 176.300 -0.169 0.000 1.119 47 R CA 1.167 57.205 56.100 -0.103 0.000 0.970 47 R CB -0.428 29.842 30.300 -0.051 0.000 0.864 47 R HN 0.528 nan 8.270 nan 0.000 0.440 48 A N 0.941 123.625 122.820 -0.226 0.000 2.015 48 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 48 A C 1.552 178.966 177.584 -0.284 0.000 1.163 48 A CA 1.190 53.099 52.037 -0.214 0.000 0.646 48 A CB -0.039 18.844 19.000 -0.194 0.000 0.806 48 A HN 0.162 nan 8.150 nan 0.000 0.448 49 E N -1.359 118.537 120.200 -0.507 0.000 2.474 49 E HA 0.179 4.528 4.350 -0.001 0.000 0.194 49 E C 1.110 177.473 176.600 -0.393 0.000 1.041 49 E CA 0.603 56.635 56.400 -0.613 0.000 0.874 49 E CB 0.016 28.869 29.700 -1.411 0.000 0.914 49 E HN 0.746 nan 8.360 nan 0.000 0.498 50 G N 1.695 110.346 108.800 -0.249 0.000 2.160 50 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.251 50 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.251 50 G C 0.015 174.997 174.900 0.138 0.000 1.008 50 G CA 0.211 45.288 45.100 -0.037 0.000 0.724 50 G HN 0.050 nan 8.290 nan 0.000 0.514 54 L N 4.842 125.957 121.223 -0.180 0.000 2.319 54 L HA 0.588 4.928 4.340 -0.001 0.000 0.281 54 L C -0.126 176.603 176.870 -0.236 0.000 1.005 54 L CA -0.331 54.419 54.840 -0.150 0.000 0.828 54 L CB 1.443 43.421 42.059 -0.136 0.000 1.227 54 L HN 0.602 nan 8.230 nan 0.000 0.415 55 H N 3.647 122.694 119.070 -0.038 0.000 2.761 55 H HA 0.338 4.894 4.556 -0.001 0.000 0.284 55 H C -0.663 174.637 175.328 -0.046 0.000 1.105 55 H CA -0.421 55.606 56.048 -0.034 0.000 1.352 55 H CB 1.423 31.174 29.762 -0.018 0.000 1.423 55 H HN 0.225 nan 8.280 nan 0.000 0.464 56 V N 5.374 125.290 119.914 0.004 0.000 2.394 56 V HA 0.251 4.371 4.120 -0.001 0.000 0.282 56 V C 0.396 176.490 176.094 -0.000 0.000 1.031 56 V CA -0.562 61.720 62.300 -0.030 0.000 0.881 56 V CB 1.376 33.146 31.823 -0.090 0.000 0.982 56 V HN 0.574 nan 8.190 nan 0.000 0.451 57 V N 2.894 122.812 119.914 0.007 0.000 3.114 57 V HA 0.695 4.815 4.120 -0.001 0.000 0.308 57 V C -0.600 175.501 176.094 0.012 0.000 1.168 57 V CA -1.341 60.982 62.300 0.038 0.000 1.015 57 V CB 2.223 34.075 31.823 0.048 0.000 1.050 57 V HN 0.753 nan 8.190 nan 0.000 0.433 58 R N 1.501 122.032 120.500 0.052 0.000 2.457 58 R HA 0.826 5.166 4.340 -0.001 0.000 0.284 58 R C -0.180 176.073 176.300 -0.079 0.000 1.024 58 R CA 0.014 56.068 56.100 -0.076 0.000 1.025 58 R CB 1.760 32.073 30.300 0.022 0.000 1.063 58 R HN 1.188 nan 8.270 nan 0.000 0.493 59 A N 2.621 125.333 122.820 -0.180 0.000 3.307 59 A HA 0.185 4.505 4.320 -0.001 0.000 0.289 59 A C -1.046 176.513 177.584 -0.041 0.000 1.138 59 A CA -0.733 51.269 52.037 -0.058 0.000 0.860 59 A CB 0.174 19.156 19.000 -0.031 0.000 1.318 59 A HN 0.646 nan 8.150 nan 0.000 0.551 60 H N 1.301 120.438 119.070 0.112 0.000 2.764 60 H HA 0.155 4.710 4.556 -0.001 0.000 0.341 60 H C 0.571 175.957 175.328 0.098 0.000 1.072 60 H CA 0.547 56.658 56.048 0.106 0.000 1.444 60 H CB 0.752 30.652 29.762 0.229 0.000 1.458 60 H HN 0.542 nan 8.280 nan 0.000 0.572 61 R N 1.406 121.994 120.500 0.146 0.000 2.585 61 R HA 0.026 4.365 4.340 -0.001 0.000 0.275 61 R C 1.206 177.582 176.300 0.126 0.000 1.018 61 R CA 0.257 56.403 56.100 0.078 0.000 1.072 61 R CB 0.465 30.768 30.300 0.005 0.000 0.953 61 R HN 0.745 nan 8.270 nan 0.000 0.419 62 A N 3.082 125.991 122.820 0.148 0.000 2.024 62 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 62 A C 1.437 179.148 177.584 0.212 0.000 1.164 62 A CA 1.934 54.097 52.037 0.210 0.000 0.643 62 A CB -0.360 18.709 19.000 0.116 0.000 0.806 62 A HN 0.898 nan 8.150 nan 0.000 0.451 63 D N -1.849 118.597 120.400 0.077 0.000 2.363 63 D HA 0.199 4.839 4.640 -0.001 0.000 0.226 63 D C 1.243 177.504 176.300 -0.066 0.000 1.020 63 D CA 1.052 55.070 54.000 0.030 0.000 0.892 63 D CB -0.781 40.021 40.800 0.003 0.000 0.900 63 D HN 0.842 nan 8.370 nan 0.000 0.531 64 G N 0.254 108.866 108.800 -0.313 0.000 2.184 64 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.264 64 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.264 64 G C 1.187 175.788 174.900 -0.499 0.000 0.975 64 G CA 1.025 45.631 45.100 -0.824 0.000 0.642 64 G HN 0.690 nan 8.290 nan 0.000 0.536 65 S N 0.285 115.821 115.700 -0.273 0.000 2.474 65 S HA 0.043 4.512 4.470 -0.001 0.000 0.235 65 S C 1.441 175.945 174.600 -0.160 0.000 0.997 65 S CA 1.717 59.818 58.200 -0.165 0.000 0.949 65 S CB -0.088 63.058 63.200 -0.090 0.000 0.766 65 S HN 0.868 nan 8.310 nan 0.000 0.517 66 D N 0.795 121.082 120.400 -0.188 0.000 2.479 66 D HA 0.467 5.106 4.640 -0.001 0.000 0.218 66 D C 0.391 176.620 176.300 -0.118 0.000 1.177 66 D CA -0.136 53.815 54.000 -0.082 0.000 0.830 66 D CB -0.129 40.681 40.800 0.016 0.000 1.014 66 D HN 0.453 nan 8.370 nan 0.000 0.503 67 A N 0.487 123.041 122.820 -0.442 0.000 2.425 67 A HA 0.311 4.631 4.320 -0.001 0.000 0.242 67 A C 0.341 177.756 177.584 -0.282 0.000 1.077 67 A CA -0.331 51.332 52.037 -0.623 0.000 0.781 67 A CB 0.146 18.585 19.000 -0.936 0.000 1.020 67 A HN 0.201 nan 8.150 nan 0.000 0.494 68 E N 0.419 120.503 120.200 -0.194 0.000 2.418 68 E HA 0.030 4.379 4.350 -0.001 0.000 0.261 68 E C 0.895 177.443 176.600 -0.088 0.000 1.070 68 E CA -0.056 56.272 56.400 -0.120 0.000 0.931 68 E CB 0.598 30.232 29.700 -0.110 0.000 0.954 68 E HN 0.637 nan 8.360 nan 0.000 0.439 69 K N 1.086 121.450 120.400 -0.059 0.000 2.097 69 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 69 K C 2.023 178.646 176.600 0.038 0.000 1.049 69 K CA 1.561 57.837 56.287 -0.018 0.000 0.933 69 K CB -0.158 32.334 32.500 -0.013 0.000 0.717 69 K HN 0.577 nan 8.250 nan 0.000 0.442 70 S N 0.202 115.932 115.700 0.050 0.000 2.465 70 S HA -0.130 4.339 4.470 -0.001 0.000 0.241 70 S C 1.664 176.376 174.600 0.187 0.000 1.000 70 S CA 0.990 59.261 58.200 0.118 0.000 0.964 70 S CB -0.078 63.191 63.200 0.115 0.000 0.763 70 S HN 0.299 nan 8.310 nan 0.000 0.512 71 R N -0.084 120.469 120.500 0.088 0.000 2.446 71 R HA 0.318 4.658 4.340 -0.001 0.000 0.254 71 R C 1.954 178.203 176.300 -0.086 0.000 0.918 71 R CA 0.393 56.491 56.100 -0.004 0.000 1.069 71 R CB 0.057 30.384 30.300 0.045 0.000 1.194 71 R HN 0.617 nan 8.270 nan 0.000 0.534 72 E N 1.251 121.442 120.200 -0.015 0.000 2.153 72 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 72 E C 1.574 178.216 176.600 0.070 0.000 0.988 72 E CA 1.470 57.858 56.400 -0.021 0.000 0.811 72 E CB 0.061 29.736 29.700 -0.041 0.000 0.746 72 E HN 0.530 nan 8.360 nan 0.000 0.466 73 H N 0.617 119.754 119.070 0.112 0.000 2.421 73 H HA -0.136 4.419 4.556 -0.001 0.000 0.298 73 H C 2.093 177.481 175.328 0.100 0.000 1.087 73 H CA 1.238 57.338 56.048 0.087 0.000 1.330 73 H CB -0.660 29.132 29.762 0.050 0.000 1.388 73 H HN 0.275 nan 8.280 nan 0.000 0.526 74 L N -0.013 120.899 121.223 -0.517 0.000 2.261 74 L HA -0.142 4.197 4.340 -0.001 0.000 0.216 74 L C 1.295 178.020 176.870 -0.242 0.000 1.114 74 L CA 0.890 55.533 54.840 -0.328 0.000 0.777 74 L CB -0.563 41.220 42.059 -0.460 0.000 0.910 74 L HN 0.088 nan 8.230 nan 0.000 0.440 75 F N 0.717 120.580 119.950 -0.146 0.000 2.740 75 F HA 0.222 4.749 4.527 -0.001 0.000 0.294 75 F C -0.072 175.701 175.800 -0.045 0.000 1.225 75 F CA 0.074 58.022 58.000 -0.087 0.000 1.426 75 F CB -0.395 38.552 39.000 -0.089 0.000 1.021 75 F HN -0.089 nan 8.300 nan 0.000 0.508 76 L N 0.201 121.458 121.223 0.056 0.000 2.516 76 L HA 0.447 4.787 4.340 -0.001 0.000 0.267 76 L C -0.815 176.062 176.870 0.011 0.000 0.957 76 L CA -0.856 54.009 54.840 0.042 0.000 0.860 76 L CB 1.988 44.084 42.059 0.061 0.000 1.265 76 L HN 0.014 nan 8.230 nan 0.000 0.403 77 E N 1.293 121.492 120.200 -0.002 0.000 2.272 77 E HA 0.771 5.120 4.350 -0.001 0.000 0.269 77 E C 0.141 176.728 176.600 -0.021 0.000 0.877 77 E CA -0.539 55.861 56.400 -0.001 0.000 0.755 77 E CB 1.869 31.576 29.700 0.012 0.000 1.192 77 E HN 0.383 nan 8.360 nan 0.000 0.422 78 G N 2.557 111.342 108.800 -0.025 0.000 2.583 78 G HA2 0.422 4.382 3.960 -0.001 0.000 0.215 78 G HA3 0.422 4.382 3.960 -0.001 0.000 0.215 78 G C 0.917 175.761 174.900 -0.094 0.000 1.481 78 G CA 0.293 45.381 45.100 -0.021 0.000 0.948 78 G HN 1.214 nan 8.290 nan 0.000 0.511 79 G N -1.193 107.533 108.800 -0.123 0.000 2.622 79 G HA2 0.361 4.321 3.960 -0.001 0.000 0.272 79 G HA3 0.361 4.321 3.960 -0.001 0.000 0.272 79 G C 0.714 175.328 174.900 -0.476 0.000 1.308 79 G CA 0.732 45.699 45.100 -0.222 0.000 0.919 79 G HN 2.349 nan 8.290 nan 0.000 0.565 80 G N -2.696 105.718 108.800 -0.644 0.000 2.250 80 G HA2 0.546 4.506 3.960 -0.001 0.000 0.252 80 G HA3 0.546 4.506 3.960 -0.001 0.000 0.252 80 G C -1.154 173.298 174.900 -0.747 0.000 1.325 80 G CA 0.264 44.589 45.100 -1.292 0.000 1.091 80 G HN 2.319 nan 8.290 nan 0.000 0.476 81 L N -0.351 120.477 121.223 -0.659 0.000 2.385 81 L HA 0.691 5.031 4.340 -0.001 0.000 0.273 81 L C 0.907 177.779 176.870 0.003 0.000 0.990 81 L CA 0.239 54.930 54.840 -0.248 0.000 0.821 81 L CB 1.350 43.335 42.059 -0.124 0.000 1.279 81 L HN 1.620 nan 8.230 nan 0.000 0.412 82 C N 3.563 122.820 119.300 -0.073 0.000 3.744 82 C HA -0.135 4.325 4.460 -0.001 0.000 0.290 82 C C 0.735 175.805 174.990 0.133 0.000 1.385 82 C CA 0.277 59.312 59.018 0.028 0.000 2.099 82 C CB -3.440 24.354 27.740 0.090 0.000 1.359 82 C HN 0.556 nan 8.230 nan 0.000 0.629 83 V N 1.084 121.047 119.914 0.082 0.000 2.655 83 V HA 0.376 4.495 4.120 -0.001 0.000 0.300 83 V C 1.232 177.379 176.094 0.089 0.000 1.044 83 V CA 0.683 63.070 62.300 0.145 0.000 1.095 83 V CB 0.948 32.815 31.823 0.073 0.000 0.952 83 V HN 0.918 nan 8.190 nan 0.000 0.485 84 A N 4.384 127.265 122.820 0.100 0.000 2.566 84 A HA 0.456 4.776 4.320 -0.001 0.000 0.245 84 A C 1.568 179.171 177.584 0.032 0.000 1.056 84 A CA 0.677 52.744 52.037 0.051 0.000 0.757 84 A CB -0.746 18.280 19.000 0.045 0.000 0.979 84 A HN 2.161 nan 8.150 nan 0.000 0.508 85 G N 1.857 110.667 108.800 0.017 0.000 2.217 85 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.246 85 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.246 85 G C 0.664 175.565 174.900 0.002 0.000 0.990 85 G CA 0.966 46.071 45.100 0.008 0.000 0.627 85 G HN 2.091 nan 8.290 nan 0.000 0.522 86 T N -1.159 113.395 114.554 0.002 0.000 2.849 86 T HA 0.602 4.952 4.350 -0.001 0.000 0.284 86 T C -0.876 173.815 174.700 -0.016 0.000 1.004 86 T CA -0.693 61.401 62.100 -0.010 0.000 1.021 86 T CB 2.081 70.938 68.868 -0.020 0.000 1.013 86 T HN -0.064 nan 8.240 nan 0.000 0.527 87 P HA 0.082 nan 4.420 nan 0.000 0.218 87 P C 1.763 179.046 177.300 -0.028 0.000 1.149 87 P CA 0.935 64.022 63.100 -0.022 0.000 0.817 87 P CB -0.363 31.324 31.700 -0.022 0.000 0.785 88 G N -0.001 108.773 108.800 -0.044 0.000 2.471 88 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.219 88 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.219 88 G C 1.472 176.339 174.900 -0.055 0.000 1.125 88 G CA 0.724 45.785 45.100 -0.065 0.000 0.775 88 G HN 0.322 nan 8.290 nan 0.000 0.548 89 A N 0.130 122.933 122.820 -0.029 0.000 2.169 89 A HA 0.272 4.592 4.320 -0.001 0.000 0.212 89 A C 1.000 178.592 177.584 0.012 0.000 1.153 89 A CA 0.007 52.044 52.037 -0.000 0.000 0.756 89 A CB -0.010 18.998 19.000 0.013 0.000 0.813 89 A HN 0.450 nan 8.150 nan 0.000 0.471 90 E N -0.037 120.164 120.200 0.001 0.000 2.392 90 E HA 0.231 4.580 4.350 -0.001 0.000 0.264 90 E C -0.599 176.011 176.600 0.017 0.000 1.024 90 E CA -0.286 56.115 56.400 0.003 0.000 0.903 90 E CB 0.668 30.365 29.700 -0.006 0.000 0.963 90 E HN 0.433 nan 8.360 nan 0.000 0.432 91 I N 3.172 123.750 120.570 0.012 0.000 2.752 91 I HA -0.118 4.052 4.170 -0.001 0.000 0.289 91 I C 0.543 176.671 176.117 0.018 0.000 1.197 91 I CA -0.103 61.211 61.300 0.023 0.000 1.432 91 I CB 0.135 38.130 38.000 -0.008 0.000 1.359 91 I HN 0.318 nan 8.210 nan 0.000 0.571 92 V N 4.578 124.514 119.914 0.035 0.000 2.788 92 V HA 0.204 4.324 4.120 -0.001 0.000 0.307 92 V C 0.873 176.977 176.094 0.016 0.000 1.069 92 V CA -1.058 61.258 62.300 0.027 0.000 1.173 92 V CB 0.177 32.023 31.823 0.037 0.000 0.925 92 V HN 0.840 nan 8.190 nan 0.000 0.492 93 A N 3.849 126.674 122.820 0.009 0.000 2.565 93 A HA 0.503 4.822 4.320 -0.001 0.000 0.237 93 A C 1.613 179.203 177.584 0.011 0.000 1.053 93 A CA 0.608 52.648 52.037 0.005 0.000 0.755 93 A CB -0.620 18.382 19.000 0.003 0.000 0.980 93 A HN 2.832 nan 8.150 nan 0.000 0.506 94 G N 0.583 109.389 108.800 0.010 0.000 2.232 94 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.226 94 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.226 94 G C 0.326 175.242 174.900 0.026 0.000 0.996 94 G CA 0.306 45.415 45.100 0.016 0.000 0.626 94 G HN 1.063 nan 8.290 nan 0.000 0.509 95 L N 0.964 122.206 121.223 0.031 0.000 3.289 95 L HA 0.395 4.734 4.340 -0.001 0.000 0.291 95 L C 0.207 177.102 176.870 0.043 0.000 1.279 95 L CA -0.553 54.324 54.840 0.062 0.000 1.025 95 L CB 0.709 42.815 42.059 0.079 0.000 1.413 95 L HN 0.080 nan 8.230 nan 0.000 0.593 96 E N 1.531 121.724 120.200 -0.012 0.000 2.413 96 E HA 0.127 4.477 4.350 -0.001 0.000 0.263 96 E C -2.170 174.338 176.600 -0.153 0.000 1.015 96 E CA -1.197 55.150 56.400 -0.089 0.000 0.916 96 E CB 0.118 29.781 29.700 -0.061 0.000 0.947 96 E HN -0.029 nan 8.360 nan 0.000 0.440 97 P HA 0.141 nan 4.420 nan 0.000 0.272 97 P C -1.201 176.033 177.300 -0.110 0.000 1.223 97 P CA -0.185 62.671 63.100 -0.407 0.000 0.784 97 P CB 0.918 32.296 31.700 -0.537 0.000 0.923 98 A N 1.605 124.422 122.820 -0.004 0.000 2.294 98 A HA 0.471 4.791 4.320 -0.001 0.000 0.330 98 A C 0.340 177.928 177.584 0.008 0.000 1.133 98 A CA -0.467 51.574 52.037 0.006 0.000 0.836 98 A CB 0.295 19.313 19.000 0.029 0.000 1.190 98 A HN 0.438 nan 8.150 nan 0.000 0.492 99 S N -0.521 115.180 115.700 0.001 0.000 2.593 99 S HA 0.354 4.824 4.470 -0.001 0.000 0.300 99 S C 1.504 176.115 174.600 0.018 0.000 1.267 99 S CA 1.708 59.911 58.200 0.005 0.000 1.065 99 S CB -0.180 63.021 63.200 0.002 0.000 0.807 99 S HN 2.392 nan 8.310 nan 0.000 0.499 100 G N 3.592 112.405 108.800 0.020 0.000 2.234 100 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.235 100 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.235 100 G C -0.106 174.820 174.900 0.043 0.000 0.997 100 G CA 0.247 45.363 45.100 0.028 0.000 0.623 100 G HN 0.684 nan 8.290 nan 0.000 0.514 101 E N 0.928 121.165 120.200 0.062 0.000 2.349 101 E HA 0.509 4.859 4.350 -0.001 0.000 0.262 101 E C -0.074 176.589 176.600 0.104 0.000 1.088 101 E CA 0.044 56.508 56.400 0.106 0.000 0.899 101 E CB 0.729 30.551 29.700 0.204 0.000 1.044 101 E HN 0.139 nan 8.360 nan 0.000 0.420 102 T N 1.181 115.799 114.554 0.105 0.000 2.882 102 T HA 0.293 4.642 4.350 -0.001 0.000 0.287 102 T C -0.426 174.346 174.700 0.121 0.000 0.992 102 T CA -0.597 61.547 62.100 0.072 0.000 1.076 102 T CB 0.901 69.784 68.868 0.025 0.000 0.961 102 T HN 0.084 nan 8.240 nan 0.000 0.490 103 V N 4.391 124.347 119.914 0.070 0.000 2.384 103 V HA 0.506 4.626 4.120 -0.001 0.000 0.287 103 V C -0.425 175.678 176.094 0.016 0.000 1.020 103 V CA -0.787 61.550 62.300 0.062 0.000 0.850 103 V CB 1.315 33.150 31.823 0.020 0.000 0.987 103 V HN 0.682 nan 8.190 nan 0.000 0.436 104 L N 6.365 127.589 121.223 0.001 0.000 2.333 104 L HA 0.711 5.050 4.340 -0.001 0.000 0.280 104 L C -0.575 176.273 176.870 -0.036 0.000 1.004 104 L CA -0.143 54.676 54.840 -0.034 0.000 0.820 104 L CB 1.883 43.897 42.059 -0.074 0.000 1.247 104 L HN 0.427 nan 8.230 nan 0.000 0.416 105 V N 5.397 125.288 119.914 -0.039 0.000 2.439 105 V HA 0.462 4.581 4.120 -0.001 0.000 0.282 105 V C -0.041 176.017 176.094 -0.059 0.000 1.039 105 V CA -0.522 61.749 62.300 -0.048 0.000 0.913 105 V CB 1.299 33.094 31.823 -0.048 0.000 0.983 105 V HN 0.863 nan 8.190 nan 0.000 0.460 106 K N 1.730 122.091 120.400 -0.066 0.000 2.340 106 K HA 0.654 4.974 4.320 -0.001 0.000 0.244 106 K C 0.311 176.866 176.600 -0.075 0.000 0.973 106 K CA -0.310 55.946 56.287 -0.052 0.000 0.828 106 K CB 2.036 34.516 32.500 -0.034 0.000 1.226 106 K HN 0.554 nan 8.250 nan 0.000 0.437 107 T N -1.811 112.728 114.554 -0.024 0.000 3.010 107 T HA 0.302 4.651 4.350 -0.001 0.000 0.257 107 T C 0.418 175.177 174.700 0.099 0.000 1.020 107 T CA -0.436 61.689 62.100 0.042 0.000 0.938 107 T CB 0.096 69.003 68.868 0.065 0.000 1.049 107 T HN 0.428 nan 8.240 nan 0.000 0.522 108 R N -0.779 119.743 120.500 0.037 0.000 2.885 108 R HA 0.541 4.881 4.340 -0.001 0.000 0.260 108 R C 0.204 176.542 176.300 0.063 0.000 1.107 108 R CA -1.060 55.011 56.100 -0.048 0.000 0.978 108 R CB 0.053 30.298 30.300 -0.091 0.000 1.227 108 R HN 0.003 nan 8.270 nan 0.000 0.473 109 F N 0.624 120.608 119.950 0.056 0.000 2.095 109 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 109 F C 1.740 177.557 175.800 0.028 0.000 1.104 109 F CA 1.032 59.051 58.000 0.031 0.000 1.232 109 F CB -0.748 38.272 39.000 0.033 0.000 0.987 109 F HN 0.248 nan 8.300 nan 0.000 0.475 110 S N -0.074 115.773 115.700 0.246 0.000 2.565 110 S HA 0.467 4.937 4.470 -0.001 0.000 0.276 110 S C 1.163 175.842 174.600 0.131 0.000 1.326 110 S CA -0.161 58.163 58.200 0.207 0.000 1.045 110 S CB 1.240 64.587 63.200 0.244 0.000 0.918 110 S HN 0.286 nan 8.310 nan 0.000 0.505 111 A N 4.738 127.593 122.820 0.057 0.000 2.121 111 A HA 0.181 4.500 4.320 -0.001 0.000 0.218 111 A C 0.501 177.962 177.584 -0.205 0.000 1.154 111 A CA 0.722 52.681 52.037 -0.130 0.000 0.679 111 A CB -0.491 18.330 19.000 -0.299 0.000 0.795 111 A HN 0.727 nan 8.150 nan 0.000 0.458 115 T N -2.431 112.139 114.554 0.027 0.000 2.864 115 T HA 0.586 4.935 4.350 -0.001 0.000 0.289 115 T C 0.526 175.231 174.700 0.008 0.000 1.082 115 T CA -0.014 62.085 62.100 -0.002 0.000 1.009 115 T CB 2.141 70.983 68.868 -0.044 0.000 1.234 115 T HN 0.019 nan 8.240 nan 0.000 0.526 116 E N -0.137 120.056 120.200 -0.013 0.000 2.403 116 E HA 0.054 4.403 4.350 -0.001 0.000 0.188 116 E C 1.645 178.230 176.600 -0.025 0.000 1.056 116 E CA -0.119 56.281 56.400 -0.001 0.000 0.892 116 E CB -0.883 28.815 29.700 -0.003 0.000 1.049 116 E HN 0.641 nan 8.360 nan 0.000 0.465 117 C N 0.965 120.208 119.300 -0.096 0.000 2.393 117 C HA -0.187 4.273 4.460 -0.001 0.000 0.276 117 C C 1.368 176.292 174.990 -0.110 0.000 1.215 117 C CA 1.393 60.266 59.018 -0.241 0.000 1.743 117 C CB -0.851 26.519 27.740 -0.618 0.000 2.044 117 C HN 0.571 nan 8.230 nan 0.000 0.464 121 L N 1.625 122.876 121.223 0.046 0.000 2.083 121 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 121 L C 2.752 179.715 176.870 0.156 0.000 1.083 121 L CA 2.038 56.931 54.840 0.088 0.000 0.752 121 L CB -0.604 41.499 42.059 0.074 0.000 0.899 121 L HN 0.402 nan 8.230 nan 0.000 0.433 122 R N 0.485 121.086 120.500 0.168 0.000 2.092 122 R HA -0.183 4.156 4.340 -0.001 0.000 0.231 122 R C 2.319 178.665 176.300 0.076 0.000 1.119 122 R CA 1.209 57.385 56.100 0.127 0.000 0.970 122 R CB -0.450 29.917 30.300 0.111 0.000 0.864 122 R HN 0.102 nan 8.270 nan 0.000 0.440 123 R N 1.478 122.016 120.500 0.064 0.000 2.105 123 R HA -0.123 4.216 4.340 -0.001 0.000 0.239 123 R C 2.171 178.497 176.300 0.043 0.000 1.135 123 R CA 1.923 58.049 56.100 0.044 0.000 0.967 123 R CB -0.411 29.911 30.300 0.036 0.000 0.861 123 R HN 0.273 nan 8.270 nan 0.000 0.442 124 R N -0.611 119.920 120.500 0.051 0.000 2.276 124 R HA 0.112 4.451 4.340 -0.001 0.000 0.203 124 R C 0.659 176.992 176.300 0.054 0.000 1.017 124 R CA 1.117 57.247 56.100 0.049 0.000 1.010 124 R CB -0.111 30.218 30.300 0.048 0.000 0.900 124 R HN 0.426 nan 8.270 nan 0.000 0.469 125 G N -0.065 108.772 108.800 0.061 0.000 2.147 125 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 125 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 125 G C -0.164 174.778 174.900 0.070 0.000 1.005 125 G CA 0.227 45.359 45.100 0.054 0.000 0.713 125 G HN 0.223 nan 8.290 nan 0.000 0.515 126 V N 1.233 121.215 119.914 0.114 0.000 2.599 126 V HA 0.331 4.451 4.120 -0.001 0.000 0.300 126 V C 1.270 177.488 176.094 0.206 0.000 1.034 126 V CA 1.253 63.639 62.300 0.144 0.000 1.115 126 V CB 1.298 33.216 31.823 0.157 0.000 0.934 126 V HN 0.612 nan 8.190 nan 0.000 0.485 127 D N 1.007 121.486 120.400 0.131 0.000 2.500 127 D HA 0.094 4.733 4.640 -0.001 0.000 0.218 127 D C 0.307 176.697 176.300 0.149 0.000 1.140 127 D CA -0.004 54.059 54.000 0.106 0.000 0.830 127 D CB 0.544 41.348 40.800 0.008 0.000 1.055 127 D HN 0.487 nan 8.370 nan 0.000 0.512 128 T N 0.956 115.573 114.554 0.104 0.000 2.937 128 T HA 0.483 4.832 4.350 -0.001 0.000 0.297 128 T C -1.366 173.305 174.700 -0.048 0.000 0.991 128 T CA -0.607 61.503 62.100 0.016 0.000 0.990 128 T CB 1.901 70.709 68.868 -0.100 0.000 0.991 128 T HN 0.049 nan 8.240 nan 0.000 0.440 129 L N 4.785 125.991 121.223 -0.029 0.000 2.305 129 L HA 0.641 4.981 4.340 -0.001 0.000 0.284 129 L C -1.205 175.607 176.870 -0.097 0.000 1.013 129 L CA -0.637 54.142 54.840 -0.102 0.000 0.819 129 L CB 0.760 42.738 42.059 -0.135 0.000 1.227 129 L HN 0.590 nan 8.230 nan 0.000 0.417 130 L N 5.855 126.996 121.223 -0.137 0.000 2.289 130 L HA 0.609 4.948 4.340 -0.001 0.000 0.285 130 L C -0.643 176.178 176.870 -0.081 0.000 1.049 130 L CA -0.916 53.861 54.840 -0.105 0.000 0.804 130 L CB 1.629 43.613 42.059 -0.126 0.000 1.195 130 L HN 0.298 nan 8.230 nan 0.000 0.428 131 V N 2.118 121.995 119.914 -0.062 0.000 2.448 131 V HA 0.615 4.735 4.120 -0.001 0.000 0.295 131 V C -0.024 176.018 176.094 -0.087 0.000 1.025 131 V CA -0.282 61.975 62.300 -0.073 0.000 0.859 131 V CB 1.780 33.571 31.823 -0.052 0.000 0.988 131 V HN 0.962 nan 8.190 nan 0.000 0.431 132 S N 2.817 118.453 115.700 -0.106 0.000 2.588 132 S HA 1.021 5.491 4.470 -0.001 0.000 0.275 132 S C -0.188 174.328 174.600 -0.140 0.000 1.130 132 S CA 0.082 58.211 58.200 -0.118 0.000 0.855 132 S CB 2.266 65.423 63.200 -0.072 0.000 1.116 132 S HN 2.009 nan 8.310 nan 0.000 0.472 133 G N 0.257 108.961 108.800 -0.158 0.000 2.250 133 G HA2 0.317 4.276 3.960 -0.001 0.000 0.196 133 G HA3 0.317 4.276 3.960 -0.001 0.000 0.196 133 G C -0.491 174.285 174.900 -0.206 0.000 1.308 133 G CA -0.013 44.998 45.100 -0.149 0.000 1.207 133 G HN 1.575 nan 8.290 nan 0.000 0.505 134 T N 0.396 114.818 114.554 -0.219 0.000 2.894 134 T HA 0.630 4.979 4.350 -0.001 0.000 0.309 134 T C -0.979 173.524 174.700 -0.328 0.000 1.208 134 T CA 0.375 62.325 62.100 -0.250 0.000 1.016 134 T CB 1.564 70.333 68.868 -0.165 0.000 1.192 134 T HN 1.041 nan 8.240 nan 0.000 0.491 135 Q N 2.707 122.329 119.800 -0.297 0.000 2.348 135 Q HA 0.441 4.781 4.340 -0.001 0.000 0.271 135 Q C 0.184 176.079 176.000 -0.175 0.000 1.067 135 Q CA -0.995 54.685 55.803 -0.205 0.000 0.839 135 Q CB 1.491 30.157 28.738 -0.120 0.000 1.354 135 Q HN 0.736 nan 8.270 nan 0.000 0.447 136 Y N 1.153 121.384 120.300 -0.114 0.000 2.029 136 Y HA -0.257 4.292 4.550 -0.001 0.000 0.269 136 Y C -0.358 175.464 175.900 -0.131 0.000 1.201 136 Y CA 2.903 60.941 58.100 -0.102 0.000 1.115 136 Y CB -0.863 37.552 38.460 -0.075 0.000 0.945 136 Y HN 0.662 nan 8.280 nan 0.000 0.497 137 P HA 0.013 nan 4.420 nan 0.000 0.245 137 P C -0.166 177.004 177.300 -0.217 0.000 1.206 137 P CA 1.149 64.210 63.100 -0.065 0.000 0.781 137 P CB 0.353 32.011 31.700 -0.071 0.000 0.994 138 N N -0.494 117.989 118.700 -0.361 0.000 2.871 138 N HA 0.039 4.779 4.740 -0.001 0.000 0.204 138 N C 1.742 176.965 175.510 -0.479 0.000 1.233 138 N CA 0.311 52.866 53.050 -0.826 0.000 1.124 138 N CB -1.060 36.732 38.487 -1.158 0.000 1.414 138 N HN -0.046 nan 8.380 nan 0.000 0.511 139 C N 1.529 120.634 119.300 -0.325 0.000 2.435 139 C HA 0.138 4.598 4.460 -0.001 0.000 0.279 139 C C 2.643 177.582 174.990 -0.086 0.000 1.321 139 C CA 0.092 59.055 59.018 -0.093 0.000 1.752 139 C CB -0.885 26.791 27.740 -0.107 0.000 1.959 139 C HN 0.405 nan 8.230 nan 0.000 0.500 140 I N 1.122 121.604 120.570 -0.146 0.000 2.110 140 I HA -0.149 4.021 4.170 -0.001 0.000 0.236 140 I C 2.751 178.843 176.117 -0.043 0.000 1.068 140 I CA 1.616 62.837 61.300 -0.132 0.000 1.333 140 I CB -1.313 36.534 38.000 -0.255 0.000 1.054 140 I HN 0.357 nan 8.210 nan 0.000 0.402 141 R N 0.841 121.325 120.500 -0.025 0.000 2.081 141 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 141 R C 2.382 178.703 176.300 0.035 0.000 1.131 141 R CA 1.673 57.781 56.100 0.013 0.000 0.960 141 R CB -0.552 29.753 30.300 0.009 0.000 0.856 141 R HN 0.411 nan 8.270 nan 0.000 0.436 142 G N -0.795 108.031 108.800 0.044 0.000 2.418 142 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 142 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 142 G C 1.285 176.274 174.900 0.149 0.000 1.158 142 G CA 1.296 46.469 45.100 0.122 0.000 0.771 142 G HN 0.359 nan 8.290 nan 0.000 0.545 143 T N 1.337 115.975 114.554 0.140 0.000 2.857 143 T HA 0.156 4.506 4.350 -0.001 0.000 0.266 143 T C 2.827 177.655 174.700 0.213 0.000 1.048 143 T CA 1.235 63.467 62.100 0.219 0.000 1.139 143 T CB -0.261 68.672 68.868 0.108 0.000 0.874 143 T HN 0.356 nan 8.240 nan 0.000 0.455 144 A N 1.143 124.030 122.820 0.112 0.000 1.877 144 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 144 A C 2.552 180.204 177.584 0.114 0.000 1.186 144 A CA 1.348 53.443 52.037 0.096 0.000 0.620 144 A CB -1.040 17.986 19.000 0.043 0.000 0.822 144 A HN 0.340 nan 8.150 nan 0.000 0.443 145 V N 0.567 120.533 119.914 0.087 0.000 2.343 145 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 145 V C 2.162 178.332 176.094 0.127 0.000 1.051 145 V CA 2.339 64.703 62.300 0.106 0.000 1.036 145 V CB -0.850 31.009 31.823 0.061 0.000 0.654 145 V HN 0.475 nan 8.190 nan 0.000 0.451 146 D N 0.345 120.773 120.400 0.046 0.000 2.117 146 D HA -0.078 4.562 4.640 -0.001 0.000 0.198 146 D C 2.246 178.350 176.300 -0.327 0.000 0.982 146 D CA 1.570 55.491 54.000 -0.132 0.000 0.828 146 D CB -0.376 40.324 40.800 -0.166 0.000 0.967 146 D HN 0.406 nan 8.370 nan 0.000 0.464 147 A N 0.345 123.019 122.820 -0.243 0.000 1.908 147 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 147 A C 2.130 179.792 177.584 0.130 0.000 1.181 147 A CA 1.148 53.109 52.037 -0.126 0.000 0.627 147 A CB -1.087 17.977 19.000 0.106 0.000 0.818 147 A HN 0.286 nan 8.150 nan 0.000 0.445 148 F N 1.141 121.092 119.950 0.003 0.000 2.126 148 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 148 F C 2.457 178.242 175.800 -0.025 0.000 1.096 148 F CA 1.321 59.328 58.000 0.011 0.000 1.255 148 F CB -0.434 38.568 39.000 0.003 0.000 0.997 148 F HN 0.240 nan 8.300 nan 0.000 0.479 149 A N 0.265 123.052 122.820 -0.055 0.000 1.972 149 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 149 A C 2.061 179.522 177.584 -0.205 0.000 1.169 149 A CA 1.512 53.450 52.037 -0.165 0.000 0.635 149 A CB -1.099 17.868 19.000 -0.055 0.000 0.810 149 A HN 0.478 nan 8.150 nan 0.000 0.446 150 L N -0.948 120.173 121.223 -0.171 0.000 2.627 150 L HA 0.053 4.393 4.340 -0.001 0.000 0.232 150 L C -0.088 176.613 176.870 -0.282 0.000 1.150 150 L CA 0.191 54.931 54.840 -0.167 0.000 0.917 150 L CB -0.251 41.743 42.059 -0.107 0.000 1.104 150 L HN 0.283 nan 8.230 nan 0.000 0.445 151 D N -2.449 117.782 120.400 -0.281 0.000 3.070 151 D HA -0.210 4.430 4.640 -0.001 0.000 0.210 151 D C -0.213 175.894 176.300 -0.321 0.000 1.103 151 D CA 0.859 54.664 54.000 -0.326 0.000 0.980 151 D CB -1.466 39.146 40.800 -0.313 0.000 1.100 151 D HN 0.196 nan 8.370 nan 0.000 0.423 152 Y N 1.114 121.356 120.300 -0.097 0.000 2.411 152 Y HA 0.261 4.810 4.550 -0.000 0.000 0.333 152 Y C 1.286 177.179 175.900 -0.011 0.000 1.186 152 Y CA -0.100 57.979 58.100 -0.035 0.000 1.381 152 Y CB 0.489 38.957 38.460 0.013 0.000 1.273 152 Y HN -0.202 nan 8.280 nan 0.000 0.546 153 D N 2.129 122.617 120.400 0.148 0.000 2.343 153 D HA 0.254 4.894 4.640 -0.001 0.000 0.255 153 D C -0.816 175.565 176.300 0.135 0.000 1.187 153 D CA 0.148 54.218 54.000 0.116 0.000 0.875 153 D CB 1.052 41.884 40.800 0.054 0.000 1.136 153 D HN 0.139 nan 8.370 nan 0.000 0.469 154 V N 3.056 123.061 119.914 0.151 0.000 2.495 154 V HA 0.411 4.530 4.120 -0.001 0.000 0.298 154 V C 0.014 176.140 176.094 0.052 0.000 1.031 154 V CA -0.777 61.588 62.300 0.109 0.000 0.871 154 V CB 2.178 34.093 31.823 0.154 0.000 0.988 154 V HN 0.225 nan 8.190 nan 0.000 0.432 155 V N 5.272 125.192 119.914 0.010 0.000 2.443 155 V HA 0.372 4.491 4.120 -0.001 0.000 0.293 155 V C -0.209 175.882 176.094 -0.006 0.000 1.021 155 V CA -0.654 61.645 62.300 -0.002 0.000 0.848 155 V CB 1.934 33.743 31.823 -0.023 0.000 0.998 155 V HN 0.593 nan 8.190 nan 0.000 0.424 156 V N 5.887 125.807 119.914 0.009 0.000 2.432 156 V HA 0.224 4.344 4.120 -0.001 0.000 0.271 156 V C 0.243 176.352 176.094 0.025 0.000 1.046 156 V CA -0.300 62.008 62.300 0.014 0.000 0.945 156 V CB 1.718 33.571 31.823 0.050 0.000 0.992 156 V HN 0.633 nan 8.190 nan 0.000 0.471 157 V N 5.950 125.869 119.914 0.007 0.000 2.372 157 V HA 0.101 4.221 4.120 -0.001 0.000 0.261 157 V C 1.494 177.611 176.094 0.039 0.000 1.055 157 V CA 0.412 62.725 62.300 0.022 0.000 0.930 157 V CB 0.736 32.569 31.823 0.016 0.000 1.031 157 V HN 1.105 nan 8.190 nan 0.000 0.479 158 T N 0.483 115.085 114.554 0.080 0.000 2.904 158 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 158 T C 1.158 175.948 174.700 0.149 0.000 1.059 158 T CA 1.035 63.236 62.100 0.169 0.000 1.137 158 T CB -0.210 68.742 68.868 0.141 0.000 0.879 158 T HN 0.707 nan 8.240 nan 0.000 0.467 159 D N 1.627 122.075 120.400 0.081 0.000 2.349 159 D HA 0.273 4.913 4.640 -0.001 0.000 0.224 159 D C 1.447 177.768 176.300 0.035 0.000 1.029 159 D CA 0.382 54.420 54.000 0.064 0.000 0.879 159 D CB -0.297 40.531 40.800 0.047 0.000 0.906 159 D HN 0.590 nan 8.370 nan 0.000 0.528 160 A N -0.526 122.301 122.820 0.011 0.000 2.430 160 A HA 0.364 4.684 4.320 -0.001 0.000 0.243 160 A C 0.426 177.954 177.584 -0.092 0.000 1.254 160 A CA -0.400 51.622 52.037 -0.024 0.000 0.914 160 A CB -0.021 18.971 19.000 -0.014 0.000 0.998 160 A HN 0.323 nan 8.150 nan 0.000 0.515 161 C N -0.288 118.928 119.300 -0.141 0.000 2.667 161 C HA 0.853 5.313 4.460 -0.001 0.000 0.323 161 C C 0.347 175.180 174.990 -0.262 0.000 1.214 161 C CA -0.314 58.470 59.018 -0.390 0.000 1.721 161 C CB 1.706 28.880 27.740 -0.943 0.000 2.275 161 C HN 0.579 nan 8.230 nan 0.000 0.491 162 S N 0.597 116.127 115.700 -0.283 0.000 2.588 162 S HA 0.951 5.421 4.470 -0.001 0.000 0.275 162 S C -0.857 173.821 174.600 0.130 0.000 1.130 162 S CA -0.396 57.817 58.200 0.022 0.000 0.855 162 S CB 1.770 64.972 63.200 0.004 0.000 1.116 162 S HN 1.453 nan 8.310 nan 0.000 0.472 163 A N 0.840 123.786 122.820 0.210 0.000 2.486 163 A HA 0.747 5.067 4.320 -0.001 0.000 0.289 163 A C 0.701 178.334 177.584 0.081 0.000 1.176 163 A CA -1.073 51.056 52.037 0.153 0.000 0.757 163 A CB 0.869 19.966 19.000 0.162 0.000 1.337 163 A HN 0.842 nan 8.150 nan 0.000 0.423 164 R N -0.581 119.953 120.500 0.057 0.000 2.152 164 R HA -0.014 4.325 4.340 -0.001 0.000 0.232 164 R C 0.386 176.708 176.300 0.036 0.000 1.117 164 R CA 1.767 57.894 56.100 0.045 0.000 0.981 164 R CB -0.288 30.036 30.300 0.040 0.000 0.870 164 R HN 0.867 nan 8.270 nan 0.000 0.451 165 T N -4.426 110.146 114.554 0.029 0.000 2.883 165 T HA 0.307 4.657 4.350 -0.001 0.000 0.301 165 T C -2.549 172.155 174.700 0.006 0.000 1.158 165 T CA -1.879 60.230 62.100 0.016 0.000 1.007 165 T CB 2.613 71.484 68.868 0.005 0.000 1.186 165 T HN -0.320 nan 8.240 nan 0.000 0.499 166 P HA 0.111 nan 4.420 nan 0.000 0.219 166 P C 1.762 179.031 177.300 -0.051 0.000 1.150 166 P CA 1.050 64.138 63.100 -0.019 0.000 0.814 166 P CB -0.276 31.416 31.700 -0.014 0.000 0.787 167 G N -0.274 108.502 108.800 -0.040 0.000 2.422 167 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 167 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 167 G C 1.570 176.425 174.900 -0.075 0.000 1.146 167 G CA 0.552 45.621 45.100 -0.052 0.000 0.769 167 G HN 0.156 nan 8.290 nan 0.000 0.547 168 V N 1.280 121.156 119.914 -0.063 0.000 2.548 168 V HA -0.039 4.081 4.120 -0.001 0.000 0.249 168 V C 3.237 179.239 176.094 -0.154 0.000 1.055 168 V CA 1.743 63.999 62.300 -0.073 0.000 1.065 168 V CB -0.479 31.328 31.823 -0.027 0.000 0.681 168 V HN 0.468 nan 8.190 nan 0.000 0.462 169 A N -0.244 122.455 122.820 -0.201 0.000 1.873 169 A HA -0.223 4.096 4.320 -0.001 0.000 0.215 169 A C 2.184 179.437 177.584 -0.552 0.000 1.186 169 A CA 1.778 53.486 52.037 -0.549 0.000 0.616 169 A CB -0.435 18.365 19.000 -0.333 0.000 0.823 169 A HN 0.585 nan 8.150 nan 0.000 0.442 170 E N 0.213 120.241 120.200 -0.287 0.000 2.077 170 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 170 E C 2.419 178.903 176.600 -0.194 0.000 0.989 170 E CA 1.571 57.841 56.400 -0.218 0.000 0.800 170 E CB -0.195 29.429 29.700 -0.128 0.000 0.746 170 E HN 0.804 nan 8.360 nan 0.000 0.452 171 S N 1.033 116.636 115.700 -0.162 0.000 2.387 171 S HA -0.097 4.373 4.470 -0.001 0.000 0.226 171 S C 1.713 176.233 174.600 -0.133 0.000 1.026 171 S CA 0.752 58.881 58.200 -0.118 0.000 0.972 171 S CB -0.280 62.870 63.200 -0.084 0.000 0.814 171 S HN 0.190 nan 8.310 nan 0.000 0.477 172 N N 1.820 120.412 118.700 -0.181 0.000 2.120 172 N HA 0.008 4.748 4.740 -0.001 0.000 0.188 172 N C 1.832 177.248 175.510 -0.157 0.000 1.024 172 N CA 1.664 54.621 53.050 -0.155 0.000 0.852 172 N CB -0.391 38.030 38.487 -0.109 0.000 1.003 172 N HN 0.456 nan 8.380 nan 0.000 0.424 173 I N 1.834 122.238 120.570 -0.275 0.000 2.163 173 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 173 I C 1.817 177.867 176.117 -0.112 0.000 1.085 173 I CA 0.952 62.148 61.300 -0.173 0.000 1.347 173 I CB -0.302 37.566 38.000 -0.221 0.000 1.044 173 I HN 0.095 nan 8.210 nan 0.000 0.408 174 N N 0.690 119.321 118.700 -0.115 0.000 2.104 174 N HA -0.102 4.637 4.740 -0.001 0.000 0.190 174 N C 0.651 176.115 175.510 -0.076 0.000 1.024 174 N CA 1.003 54.003 53.050 -0.083 0.000 0.853 174 N CB -0.537 37.905 38.487 -0.075 0.000 1.008 174 N HN 0.320 nan 8.380 nan 0.000 0.424 181 I N 2.314 122.717 120.570 -0.279 0.000 2.428 181 I HA 0.281 4.450 4.170 -0.001 0.000 0.289 181 I C 0.366 176.446 176.117 -0.061 0.000 1.019 181 I CA -0.206 60.998 61.300 -0.160 0.000 1.351 181 I CB 1.557 39.417 38.000 -0.232 0.000 1.412 181 I HN -0.104 nan 8.210 nan 0.000 0.513 182 T N 5.159 119.709 114.554 -0.007 0.000 2.832 182 T HA 0.227 4.576 4.350 -0.001 0.000 0.296 182 T C -0.500 174.202 174.700 0.003 0.000 0.968 182 T CA -0.161 61.940 62.100 0.001 0.000 1.107 182 T CB 0.176 69.053 68.868 0.015 0.000 0.916 182 T HN 0.550 nan 8.240 nan 0.000 0.517 183 C N 4.544 123.846 119.300 0.005 0.000 2.383 183 C HA 0.759 5.219 4.460 -0.001 0.000 0.330 183 C C 0.042 175.046 174.990 0.023 0.000 1.168 183 C CA -0.917 58.113 59.018 0.021 0.000 1.374 183 C CB -0.698 27.053 27.740 0.019 0.000 2.014 183 C HN 0.859 nan 8.230 nan 0.000 0.439 184 V N 1.739 121.671 119.914 0.031 0.000 3.188 184 V HA 0.812 4.932 4.120 -0.001 0.000 0.305 184 V C -3.175 172.941 176.094 0.038 0.000 1.232 184 V CA -2.281 60.036 62.300 0.029 0.000 1.043 184 V CB 1.887 33.724 31.823 0.024 0.000 1.068 184 V HN 0.447 nan 8.190 nan 0.000 0.439 185 P HA 0.410 nan 4.420 nan 0.000 0.278 185 P C 0.685 178.009 177.300 0.041 0.000 1.266 185 P CA -0.516 62.608 63.100 0.040 0.000 0.807 185 P CB 0.947 32.667 31.700 0.033 0.000 1.094 186 L N 1.782 123.031 121.223 0.043 0.000 2.043 186 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 186 L C 1.965 178.866 176.870 0.051 0.000 1.075 186 L CA 2.904 57.775 54.840 0.051 0.000 0.752 186 L CB -1.968 40.118 42.059 0.046 0.000 0.891 186 L HN 0.498 nan 8.230 nan 0.000 0.432 187 T N -3.385 111.193 114.554 0.039 0.000 2.977 187 T HA -0.044 4.306 4.350 -0.001 0.000 0.271 187 T C 1.600 176.323 174.700 0.038 0.000 1.105 187 T CA 0.838 62.959 62.100 0.036 0.000 1.116 187 T CB -0.674 68.210 68.868 0.027 0.000 0.878 187 T HN 0.401 nan 8.240 nan 0.000 0.509 188 A N 0.279 123.123 122.820 0.039 0.000 2.275 188 A HA 0.518 4.838 4.320 -0.001 0.000 0.212 188 A C 1.973 179.584 177.584 0.045 0.000 1.201 188 A CA 0.008 52.067 52.037 0.037 0.000 0.843 188 A CB -0.467 18.551 19.000 0.029 0.000 0.873 188 A HN 0.434 nan 8.150 nan 0.000 0.492 189 L N -0.109 121.151 121.223 0.060 0.000 2.056 189 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 189 L C 1.539 178.462 176.870 0.089 0.000 1.078 189 L CA 2.288 57.173 54.840 0.075 0.000 0.749 189 L CB -0.482 41.641 42.059 0.107 0.000 0.901 189 L HN 0.279 nan 8.230 nan 0.000 0.433 190 D N -0.015 120.444 120.400 0.098 0.000 2.123 190 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 190 D C 1.791 178.133 176.300 0.070 0.000 0.992 190 D CA 1.522 55.582 54.000 0.100 0.000 0.833 190 D CB -0.189 40.658 40.800 0.080 0.000 0.954 190 D HN 0.414 nan 8.370 nan 0.000 0.455 191 D N -0.238 120.194 120.400 0.052 0.000 2.117 191 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 191 D C 2.271 178.592 176.300 0.035 0.000 0.987 191 D CA 0.341 54.365 54.000 0.039 0.000 0.829 191 D CB -0.265 40.554 40.800 0.032 0.000 0.961 191 D HN 0.060 nan 8.370 nan 0.000 0.460 192 V N 0.933 120.867 119.914 0.034 0.000 2.343 192 V HA -0.189 3.931 4.120 -0.001 0.000 0.247 192 V C 2.522 178.629 176.094 0.022 0.000 1.051 192 V CA 1.095 63.410 62.300 0.025 0.000 1.036 192 V CB -0.348 31.487 31.823 0.021 0.000 0.654 192 V HN 0.222 nan 8.190 nan 0.000 0.451 193 L N -0.071 121.170 121.223 0.030 0.000 2.217 193 L HA -0.055 4.285 4.340 -0.001 0.000 0.211 193 L C 2.525 179.416 176.870 0.036 0.000 1.107 193 L CA 1.175 56.030 54.840 0.025 0.000 0.783 193 L CB -0.650 41.438 42.059 0.047 0.000 0.919 193 L HN 0.357 nan 8.230 nan 0.000 0.442 194 A N -0.236 122.610 122.820 0.042 0.000 2.119 194 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 194 A C 1.435 179.035 177.584 0.026 0.000 1.152 194 A CA 0.108 52.168 52.037 0.038 0.000 0.708 194 A CB -0.250 18.773 19.000 0.039 0.000 0.805 194 A HN 0.254 nan 8.150 nan 0.000 0.460 195 R N 0.000 120.513 120.500 0.022 0.000 2.786 195 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 195 R CA 0.000 56.110 56.100 0.017 0.000 0.921 195 R CB 0.000 30.310 30.300 0.016 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535