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 3ghp_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLDMIKASYI TMGYDKNAAE VGEIIKATVK INKITNFSGY QVNIKYDPTV DATA SEQUENCE LQAVNPKTGV AYTNSSLPTS GELLVSEDYG PIVQGVHKIS EGILNLSRSY DATA SEQUENCE TALEVYRASE SPEETGTLAV VGFKVLQKKA TTVVFEDSET MPNGITGTTL DATA SEQUENCE FNWYGNRIQS GYFVIQPGEI NSAPIATATP TTKPTAFAST 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.508 175.510 -0.003 0.000 1.280 3 N CA 0.000 53.051 53.050 0.001 0.000 0.885 3 N CB 0.000 38.488 38.487 0.002 0.000 1.341 4 L N 1.847 123.063 121.223 -0.011 0.000 2.453 4 L HA 0.216 4.552 4.340 -0.007 0.000 0.272 4 L C 0.058 176.910 176.870 -0.030 0.000 1.182 4 L CA 1.246 56.071 54.840 -0.026 0.000 0.858 4 L CB -0.324 41.715 42.059 -0.032 0.000 1.120 4 L HN 0.713 nan 8.230 nan 0.000 0.474 5 D N 2.673 123.041 120.400 -0.053 0.000 3.012 5 D HA -0.273 4.363 4.640 -0.007 0.000 0.222 5 D C 0.500 176.809 176.300 0.015 0.000 1.167 5 D CA 0.992 54.967 54.000 -0.042 0.000 0.854 5 D CB -0.740 40.036 40.800 -0.040 0.000 1.107 5 D HN 0.545 nan 8.370 nan 0.000 0.421 6 M N 0.566 120.175 119.600 0.016 0.000 3.428 6 M HA 0.215 4.691 4.480 -0.007 0.000 0.229 6 M C -0.679 175.649 176.300 0.047 0.000 1.299 6 M CA -0.244 55.075 55.300 0.031 0.000 1.405 6 M CB 0.317 32.929 32.600 0.020 0.000 1.119 6 M HN -0.056 nan 8.290 nan 0.000 0.613 7 I N 0.789 121.406 120.570 0.079 0.000 3.264 7 I HA 0.420 4.586 4.170 -0.007 0.000 0.315 7 I C -0.110 176.091 176.117 0.139 0.000 1.154 7 I CA -0.600 60.765 61.300 0.109 0.000 0.962 7 I CB 2.399 40.474 38.000 0.125 0.000 1.265 7 I HN 0.339 nan 8.210 nan 0.000 0.463 8 K N 1.878 122.362 120.400 0.139 0.000 2.447 8 K HA 0.465 4.781 4.320 -0.007 0.000 0.205 8 K C 0.112 176.785 176.600 0.121 0.000 1.059 8 K CA -0.161 56.188 56.287 0.103 0.000 1.065 8 K CB 1.171 33.713 32.500 0.070 0.000 0.885 8 K HN 0.504 nan 8.250 nan 0.000 0.545 9 A N 1.279 124.231 122.820 0.220 0.000 2.240 9 A HA 0.523 4.839 4.320 -0.007 0.000 0.292 9 A C -0.048 177.628 177.584 0.153 0.000 1.121 9 A CA -0.235 51.961 52.037 0.265 0.000 0.851 9 A CB 0.496 19.796 19.000 0.501 0.000 1.167 9 A HN 0.084 nan 8.150 nan 0.000 0.503 10 S N -0.498 115.300 115.700 0.162 0.000 2.541 10 S HA 0.711 5.177 4.470 -0.007 0.000 0.283 10 S C -1.120 173.514 174.600 0.057 0.000 1.196 10 S CA -0.088 58.106 58.200 -0.010 0.000 1.062 10 S CB 0.658 63.897 63.200 0.065 0.000 1.009 10 S HN 0.960 nan 8.310 nan 0.000 0.502 11 Y N -0.003 120.222 120.300 -0.125 0.000 2.810 11 Y HA 0.598 5.145 4.550 -0.006 0.000 0.355 11 Y C -1.888 173.847 175.900 -0.274 0.000 1.211 11 Y CA -1.302 56.642 58.100 -0.260 0.000 1.112 11 Y CB 0.329 38.406 38.460 -0.639 0.000 1.383 11 Y HN 0.568 nan 8.280 nan 0.000 0.458 12 I N 1.643 122.247 120.570 0.056 0.000 2.569 12 I HA 0.774 4.940 4.170 -0.007 0.000 0.296 12 I C -0.830 175.260 176.117 -0.044 0.000 1.028 12 I CA -0.357 60.903 61.300 -0.066 0.000 1.082 12 I CB 2.210 40.050 38.000 -0.267 0.000 1.264 12 I HN 1.033 nan 8.210 nan 0.000 0.429 13 T N 6.321 120.908 114.554 0.054 0.000 2.671 13 T HA 0.481 4.827 4.350 -0.007 0.000 0.300 13 T C -1.682 173.151 174.700 0.222 0.000 1.238 13 T CA -0.700 61.469 62.100 0.115 0.000 1.020 13 T CB 1.658 70.495 68.868 -0.052 0.000 1.503 13 T HN 0.625 nan 8.240 nan 0.000 0.497 14 M N 1.551 121.206 119.600 0.092 0.000 2.263 14 M HA 0.638 5.114 4.480 -0.007 0.000 0.295 14 M C -0.396 175.768 176.300 -0.227 0.000 1.028 14 M CA -0.532 54.732 55.300 -0.060 0.000 0.921 14 M CB 1.625 34.102 32.600 -0.205 0.000 1.601 14 M HN 0.805 nan 8.290 nan 0.000 0.440 15 G N 2.991 111.694 108.800 -0.162 0.000 2.389 15 G HA2 0.610 4.566 3.960 -0.007 0.000 0.328 15 G HA3 0.610 4.566 3.960 -0.007 0.000 0.328 15 G C -1.824 173.009 174.900 -0.111 0.000 1.133 15 G CA -0.211 44.782 45.100 -0.179 0.000 0.891 15 G HN 0.600 nan 8.290 nan 0.000 0.485 16 Y N 0.372 120.665 120.300 -0.013 0.000 2.420 16 Y HA 0.242 4.788 4.550 -0.007 0.000 0.334 16 Y C 1.418 177.313 175.900 -0.009 0.000 1.094 16 Y CA -1.723 56.370 58.100 -0.012 0.000 1.126 16 Y CB 1.877 40.324 38.460 -0.021 0.000 1.217 16 Y HN 0.638 nan 8.280 nan 0.000 0.462 17 D N 0.474 120.971 120.400 0.162 0.000 2.194 17 D HA -0.058 4.578 4.640 -0.007 0.000 0.204 17 D C -0.092 176.248 176.300 0.066 0.000 0.964 17 D CA 0.928 54.976 54.000 0.081 0.000 0.846 17 D CB 0.456 41.284 40.800 0.046 0.000 0.962 17 D HN 0.518 nan 8.370 nan 0.000 0.490 18 K N -0.071 120.367 120.400 0.064 0.000 2.568 18 K HA 0.194 4.510 4.320 -0.007 0.000 0.273 18 K C -0.847 175.752 176.600 -0.001 0.000 0.951 18 K CA -0.669 55.639 56.287 0.035 0.000 0.854 18 K CB 0.901 33.403 32.500 0.003 0.000 1.424 18 K HN -0.113 nan 8.250 nan 0.000 0.427 19 N N 0.030 118.736 118.700 0.010 0.000 2.268 19 N HA 0.198 4.934 4.740 -0.007 0.000 0.204 19 N C -0.575 174.891 175.510 -0.074 0.000 1.124 19 N CA -0.219 52.812 53.050 -0.031 0.000 0.838 19 N CB 0.788 39.312 38.487 0.063 0.000 0.994 19 N HN 0.676 nan 8.380 nan 0.000 0.489 20 A N -0.523 122.257 122.820 -0.065 0.000 2.455 20 A HA 0.897 5.213 4.320 -0.007 0.000 0.300 20 A C -1.346 176.201 177.584 -0.061 0.000 1.040 20 A CA -0.393 51.607 52.037 -0.061 0.000 0.697 20 A CB 1.531 20.510 19.000 -0.035 0.000 1.265 20 A HN 0.452 nan 8.150 nan 0.000 0.407 21 A N 1.726 124.508 122.820 -0.063 0.000 2.566 21 A HA 0.717 5.033 4.320 -0.007 0.000 0.297 21 A C -1.004 176.554 177.584 -0.045 0.000 1.059 21 A CA -0.591 51.414 52.037 -0.054 0.000 0.691 21 A CB 1.037 19.996 19.000 -0.068 0.000 1.282 21 A HN 0.689 nan 8.150 nan 0.000 0.401 22 E N 0.723 120.902 120.200 -0.034 0.000 2.283 22 E HA 0.415 4.761 4.350 -0.007 0.000 0.267 22 E C 0.097 176.681 176.600 -0.027 0.000 1.045 22 E CA -0.680 55.704 56.400 -0.028 0.000 0.884 22 E CB 1.555 31.243 29.700 -0.021 0.000 1.106 22 E HN 0.446 nan 8.360 nan 0.000 0.408 23 V N 1.393 121.294 119.914 -0.022 0.000 2.843 23 V HA 0.032 4.148 4.120 -0.007 0.000 0.305 23 V C 1.627 177.711 176.094 -0.018 0.000 1.120 23 V CA 2.084 64.373 62.300 -0.019 0.000 1.254 23 V CB 0.095 31.910 31.823 -0.014 0.000 0.901 23 V HN 1.070 nan 8.190 nan 0.000 0.503 24 G N 2.737 111.527 108.800 -0.017 0.000 2.320 24 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.242 24 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.242 24 G C 0.228 175.115 174.900 -0.022 0.000 1.033 24 G CA 0.339 45.429 45.100 -0.017 0.000 0.620 24 G HN 0.922 nan 8.290 nan 0.000 0.517 25 E N 0.916 121.101 120.200 -0.025 0.000 2.342 25 E HA 0.663 5.009 4.350 -0.007 0.000 0.257 25 E C -0.048 176.530 176.600 -0.036 0.000 1.150 25 E CA -0.734 55.648 56.400 -0.029 0.000 0.926 25 E CB 1.258 30.942 29.700 -0.028 0.000 1.074 25 E HN 0.398 nan 8.360 nan 0.000 0.449 26 I N 1.341 121.887 120.570 -0.040 0.000 2.433 26 I HA 0.339 4.505 4.170 -0.007 0.000 0.292 26 I C -0.174 175.916 176.117 -0.044 0.000 1.001 26 I CA -0.988 60.283 61.300 -0.049 0.000 1.119 26 I CB 1.368 39.327 38.000 -0.068 0.000 1.289 26 I HN 0.411 nan 8.210 nan 0.000 0.438 27 I N 5.080 125.628 120.570 -0.037 0.000 2.392 27 I HA 0.310 4.476 4.170 -0.007 0.000 0.295 27 I C 0.113 176.231 176.117 0.002 0.000 0.985 27 I CA -0.832 60.449 61.300 -0.031 0.000 1.221 27 I CB 1.341 39.287 38.000 -0.090 0.000 1.366 27 I HN 0.437 nan 8.210 nan 0.000 0.467 28 K N 4.784 125.196 120.400 0.020 0.000 2.263 28 K HA 0.489 4.805 4.320 -0.007 0.000 0.282 28 K C -0.367 176.297 176.600 0.105 0.000 1.089 28 K CA -0.322 55.981 56.287 0.027 0.000 0.907 28 K CB 1.176 33.686 32.500 0.016 0.000 1.148 28 K HN 0.737 nan 8.250 nan 0.000 0.470 29 A N 3.345 126.242 122.820 0.128 0.000 2.316 29 A HA 0.255 4.571 4.320 -0.007 0.000 0.311 29 A C -0.314 177.323 177.584 0.089 0.000 1.339 29 A CA -0.355 51.809 52.037 0.212 0.000 0.960 29 A CB 0.388 19.603 19.000 0.358 0.000 1.152 29 A HN 0.567 nan 8.150 nan 0.000 0.547 30 T N 2.621 117.210 114.554 0.058 0.000 2.771 30 T HA 0.451 4.797 4.350 -0.007 0.000 0.281 30 T C 0.056 174.753 174.700 -0.005 0.000 0.982 30 T CA -0.281 61.829 62.100 0.017 0.000 0.978 30 T CB 1.165 70.040 68.868 0.012 0.000 0.930 30 T HN 0.370 nan 8.240 nan 0.000 0.447 31 V N 5.044 124.950 119.914 -0.014 0.000 2.546 31 V HA 0.578 4.694 4.120 -0.007 0.000 0.284 31 V C 0.083 176.143 176.094 -0.057 0.000 1.050 31 V CA -0.532 61.761 62.300 -0.010 0.000 0.981 31 V CB 0.883 32.680 31.823 -0.043 0.000 0.990 31 V HN 0.923 nan 8.190 nan 0.000 0.474 32 K N 4.899 125.270 120.400 -0.050 0.000 2.546 32 K HA 0.753 5.069 4.320 -0.007 0.000 0.264 32 K C -1.152 175.373 176.600 -0.126 0.000 0.937 32 K CA -0.912 55.319 56.287 -0.093 0.000 0.833 32 K CB 2.339 34.812 32.500 -0.045 0.000 1.378 32 K HN 0.581 nan 8.250 nan 0.000 0.432 33 I N -1.513 118.906 120.570 -0.251 0.000 3.023 33 I HA 0.617 4.783 4.170 -0.007 0.000 0.312 33 I C -1.194 174.653 176.117 -0.450 0.000 1.056 33 I CA -1.029 60.048 61.300 -0.372 0.000 1.033 33 I CB 2.099 39.761 38.000 -0.564 0.000 1.233 33 I HN 0.737 nan 8.210 nan 0.000 0.462 34 N N 1.403 119.683 118.700 -0.701 0.000 2.430 34 N HA 0.304 5.040 4.740 -0.007 0.000 0.290 34 N C -1.497 173.691 175.510 -0.537 0.000 1.063 34 N CA -0.655 51.943 53.050 -0.753 0.000 0.883 34 N CB 1.236 38.828 38.487 -1.492 0.000 1.465 34 N HN 0.656 nan 8.380 nan 0.000 0.493 35 K N 1.890 122.089 120.400 -0.335 0.000 4.040 35 K HA -0.190 4.126 4.320 -0.007 0.000 0.279 35 K C -0.848 175.624 176.600 -0.214 0.000 0.890 35 K CA 0.450 56.605 56.287 -0.221 0.000 0.782 35 K CB -1.200 31.200 32.500 -0.166 0.000 1.613 35 K HN 0.395 nan 8.250 nan 0.000 0.440 36 I N 1.938 122.365 120.570 -0.237 0.000 2.306 36 I HA 0.029 4.195 4.170 -0.007 0.000 0.288 36 I C 0.524 176.584 176.117 -0.096 0.000 1.036 36 I CA -0.343 60.843 61.300 -0.191 0.000 1.221 36 I CB 1.142 38.966 38.000 -0.293 0.000 1.385 36 I HN 0.160 nan 8.210 nan 0.000 0.472 37 T N 7.046 121.546 114.554 -0.090 0.000 2.822 37 T HA -0.028 4.318 4.350 -0.007 0.000 0.288 37 T C 0.873 175.439 174.700 -0.223 0.000 0.991 37 T CA 0.156 62.179 62.100 -0.128 0.000 1.176 37 T CB -0.323 68.496 68.868 -0.081 0.000 0.951 37 T HN 0.567 nan 8.240 nan 0.000 0.526 38 N N 0.457 118.901 118.700 -0.428 0.000 2.708 38 N HA -0.187 4.549 4.740 -0.007 0.000 0.249 38 N C -0.211 174.965 175.510 -0.557 0.000 1.097 38 N CA 0.438 52.909 53.050 -0.965 0.000 0.710 38 N CB -1.601 36.004 38.487 -1.469 0.000 1.032 38 N HN 0.737 nan 8.380 nan 0.000 0.551 39 F N 1.473 121.255 119.950 -0.280 0.000 2.545 39 F HA 0.226 4.749 4.527 -0.007 0.000 0.348 39 F C 1.509 177.411 175.800 0.169 0.000 1.163 39 F CA 1.041 59.004 58.000 -0.062 0.000 1.331 39 F CB 0.706 39.667 39.000 -0.064 0.000 1.138 39 F HN 0.130 nan 8.300 nan 0.000 0.602 40 S N 2.181 117.316 115.700 -0.940 0.000 2.822 40 S HA 0.475 4.941 4.470 -0.007 0.000 0.251 40 S C -0.220 173.972 174.600 -0.680 0.000 0.946 40 S CA 0.088 58.054 58.200 -0.389 0.000 1.377 40 S CB -0.409 62.904 63.200 0.188 0.000 1.230 40 S HN 1.505 nan 8.310 nan 0.000 0.671 41 G N 0.817 108.884 108.800 -1.221 0.000 2.404 41 G HA2 0.471 4.427 3.960 -0.007 0.000 0.298 41 G HA3 0.471 4.427 3.960 -0.007 0.000 0.298 41 G C -1.710 173.222 174.900 0.053 0.000 1.577 41 G CA -0.258 44.579 45.100 -0.439 0.000 0.847 41 G HN 1.050 nan 8.290 nan 0.000 0.598 42 Y N -1.040 119.395 120.300 0.225 0.000 2.553 42 Y HA 0.870 5.416 4.550 -0.007 0.000 0.347 42 Y C -0.720 175.334 175.900 0.257 0.000 1.019 42 Y CA -1.497 56.789 58.100 0.309 0.000 1.032 42 Y CB 2.034 40.688 38.460 0.322 0.000 1.284 42 Y HN 0.710 nan 8.280 nan 0.000 0.466 43 Q N 3.055 123.149 119.800 0.490 0.000 2.347 43 Q HA 0.763 5.099 4.340 -0.007 0.000 0.271 43 Q C -1.809 174.447 176.000 0.427 0.000 1.064 43 Q CA -1.050 55.015 55.803 0.436 0.000 0.800 43 Q CB 2.783 31.691 28.738 0.284 0.000 1.304 43 Q HN 1.016 nan 8.270 nan 0.000 0.438 44 V N 0.387 120.567 119.914 0.444 0.000 3.130 44 V HA 0.724 4.840 4.120 -0.007 0.000 0.310 44 V C -1.407 174.879 176.094 0.320 0.000 1.158 44 V CA -0.921 61.586 62.300 0.346 0.000 1.029 44 V CB 2.284 34.323 31.823 0.361 0.000 1.057 44 V HN 0.895 nan 8.190 nan 0.000 0.436 45 N N 1.076 119.965 118.700 0.315 0.000 2.371 45 N HA 0.667 5.403 4.740 -0.007 0.000 0.291 45 N C -1.803 173.859 175.510 0.253 0.000 1.053 45 N CA -0.355 52.851 53.050 0.261 0.000 0.870 45 N CB 2.205 40.820 38.487 0.213 0.000 1.503 45 N HN 0.828 nan 8.380 nan 0.000 0.485 46 I N 1.474 122.171 120.570 0.211 0.000 2.785 46 I HA 0.379 4.545 4.170 -0.007 0.000 0.302 46 I C -0.530 175.701 176.117 0.190 0.000 1.069 46 I CA -0.800 60.590 61.300 0.150 0.000 1.045 46 I CB 2.412 40.474 38.000 0.103 0.000 1.236 46 I HN 0.315 nan 8.210 nan 0.000 0.429 47 K N 4.467 124.950 120.400 0.138 0.000 2.324 47 K HA 0.646 4.962 4.320 -0.007 0.000 0.253 47 K C -1.674 175.014 176.600 0.146 0.000 0.932 47 K CA -0.480 55.878 56.287 0.118 0.000 0.799 47 K CB 1.387 33.913 32.500 0.044 0.000 1.154 47 K HN 0.513 nan 8.250 nan 0.000 0.425 48 Y N -1.010 119.249 120.300 -0.069 0.000 2.655 48 Y HA 0.483 5.029 4.550 -0.007 0.000 0.336 48 Y C -1.003 174.845 175.900 -0.087 0.000 1.154 48 Y CA -1.451 56.558 58.100 -0.152 0.000 1.055 48 Y CB 1.135 39.408 38.460 -0.311 0.000 1.295 48 Y HN 0.399 nan 8.280 nan 0.000 0.465 49 D N 2.678 123.040 120.400 -0.063 0.000 2.374 49 D HA 0.309 4.945 4.640 -0.007 0.000 0.240 49 D C -1.926 174.333 176.300 -0.068 0.000 1.229 49 D CA -2.551 51.383 54.000 -0.110 0.000 0.895 49 D CB 1.426 42.195 40.800 -0.052 0.000 1.046 49 D HN 0.332 nan 8.370 nan 0.000 0.498 50 P HA -0.111 nan 4.420 nan 0.000 0.218 50 P C 1.216 178.532 177.300 0.027 0.000 1.149 50 P CA 1.189 64.238 63.100 -0.085 0.000 0.817 50 P CB 0.021 31.621 31.700 -0.167 0.000 0.785 51 T N -4.183 110.363 114.554 -0.014 0.000 3.118 51 T HA 0.037 4.383 4.350 -0.007 0.000 0.260 51 T C 1.311 176.018 174.700 0.011 0.000 1.139 51 T CA 0.650 62.751 62.100 0.001 0.000 1.085 51 T CB -0.776 68.083 68.868 -0.016 0.000 0.934 51 T HN -0.087 nan 8.240 nan 0.000 0.518 52 V N -0.305 119.623 119.914 0.024 0.000 3.473 52 V HA 0.489 4.605 4.120 -0.007 0.000 0.253 52 V C 0.377 176.495 176.094 0.040 0.000 1.340 52 V CA -0.014 62.295 62.300 0.015 0.000 1.103 52 V CB 0.453 32.269 31.823 -0.011 0.000 0.881 52 V HN 0.402 nan 8.190 nan 0.000 0.451 53 L N 0.796 122.091 121.223 0.119 0.000 2.431 53 L HA 0.559 4.895 4.340 -0.007 0.000 0.266 53 L C -0.845 176.194 176.870 0.282 0.000 0.978 53 L CA -0.174 54.763 54.840 0.161 0.000 0.822 53 L CB 2.562 44.669 42.059 0.081 0.000 1.310 53 L HN 0.158 nan 8.230 nan 0.000 0.409 54 Q N 2.014 121.917 119.800 0.172 0.000 2.293 54 Q HA 0.654 4.990 4.340 -0.007 0.000 0.261 54 Q C -0.766 175.215 176.000 -0.032 0.000 0.960 54 Q CA -0.663 55.214 55.803 0.124 0.000 0.882 54 Q CB 2.195 30.961 28.738 0.047 0.000 1.275 54 Q HN 0.747 nan 8.270 nan 0.000 0.445 55 A N 3.711 126.426 122.820 -0.176 0.000 2.309 55 A HA 0.523 4.839 4.320 -0.007 0.000 0.290 55 A C -0.326 176.815 177.584 -0.739 0.000 1.206 55 A CA -0.388 51.223 52.037 -0.711 0.000 0.850 55 A CB 0.218 18.784 19.000 -0.723 0.000 1.118 55 A HN 0.609 nan 8.150 nan 0.000 0.523 56 V N 1.639 121.030 119.914 -0.873 0.000 3.126 56 V HA 0.584 4.700 4.120 -0.007 0.000 0.314 56 V C 0.000 175.684 176.094 -0.684 0.000 1.138 56 V CA -1.335 60.587 62.300 -0.630 0.000 1.034 56 V CB 1.821 33.472 31.823 -0.288 0.000 1.075 56 V HN 0.847 nan 8.190 nan 0.000 0.442 57 N N 2.096 120.685 118.700 -0.184 0.000 2.492 57 N HA 0.319 5.055 4.740 -0.007 0.000 0.260 57 N C -2.021 173.438 175.510 -0.086 0.000 1.215 57 N CA -1.175 51.884 53.050 0.016 0.000 0.923 57 N CB 1.738 40.304 38.487 0.132 0.000 1.092 57 N HN 0.580 nan 8.380 nan 0.000 0.448 58 P HA 0.079 nan 4.420 nan 0.000 0.245 58 P C 0.815 178.095 177.300 -0.033 0.000 1.203 58 P CA 0.679 63.736 63.100 -0.071 0.000 0.792 58 P CB 0.494 32.158 31.700 -0.060 0.000 0.997 59 K N 0.442 120.835 120.400 -0.011 0.000 2.056 59 K HA -0.033 4.283 4.320 -0.007 0.000 0.205 59 K C 1.922 178.519 176.600 -0.005 0.000 1.035 59 K CA 1.901 58.186 56.287 -0.003 0.000 0.955 59 K CB -0.674 31.831 32.500 0.009 0.000 0.769 59 K HN 0.019 nan 8.250 nan 0.000 0.447 60 T N -2.569 111.987 114.554 0.003 0.000 3.067 60 T HA 0.125 4.471 4.350 -0.007 0.000 0.261 60 T C 1.466 176.161 174.700 -0.008 0.000 1.110 60 T CA 0.996 63.098 62.100 0.003 0.000 1.113 60 T CB -0.211 68.667 68.868 0.017 0.000 0.917 60 T HN 0.558 nan 8.240 nan 0.000 0.499 61 G N 0.849 109.634 108.800 -0.026 0.000 2.196 61 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.268 61 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.268 61 G C 0.212 175.090 174.900 -0.037 0.000 0.975 61 G CA 0.317 45.390 45.100 -0.045 0.000 0.648 61 G HN 0.782 nan 8.290 nan 0.000 0.538 62 V N 1.516 121.425 119.914 -0.008 0.000 2.585 62 V HA 0.484 4.600 4.120 -0.007 0.000 0.296 62 V C 1.270 177.375 176.094 0.018 0.000 1.035 62 V CA -0.048 62.260 62.300 0.014 0.000 1.084 62 V CB 0.883 32.730 31.823 0.039 0.000 0.953 62 V HN 1.092 nan 8.190 nan 0.000 0.483 63 A N 5.469 128.297 122.820 0.014 0.000 2.462 63 A HA 0.367 4.683 4.320 -0.007 0.000 0.243 63 A C -0.221 177.450 177.584 0.146 0.000 1.076 63 A CA -0.193 51.851 52.037 0.011 0.000 0.773 63 A CB -0.136 18.874 19.000 0.017 0.000 1.010 63 A HN 0.626 nan 8.150 nan 0.000 0.493 64 Y N 0.965 121.241 120.300 -0.041 0.000 2.480 64 Y HA 0.200 4.746 4.550 -0.007 0.000 0.338 64 Y C 1.442 177.374 175.900 0.052 0.000 1.220 64 Y CA 0.075 58.169 58.100 -0.010 0.000 1.430 64 Y CB 0.388 38.804 38.460 -0.074 0.000 1.311 64 Y HN 0.651 nan 8.280 nan 0.000 0.575 65 T N 2.878 117.560 114.554 0.213 0.000 2.929 65 T HA 0.110 4.456 4.350 -0.007 0.000 0.284 65 T C 0.745 175.583 174.700 0.230 0.000 1.014 65 T CA -0.876 61.320 62.100 0.161 0.000 1.051 65 T CB 0.366 69.284 68.868 0.084 0.000 1.028 65 T HN 0.592 nan 8.240 nan 0.000 0.485 66 N N 0.634 119.455 118.700 0.203 0.000 2.530 66 N HA -0.007 4.729 4.740 -0.007 0.000 0.216 66 N C 0.714 176.177 175.510 -0.079 0.000 1.315 66 N CA -0.062 53.132 53.050 0.241 0.000 0.858 66 N CB -0.127 38.486 38.487 0.210 0.000 1.138 66 N HN 0.393 nan 8.380 nan 0.000 0.473 67 S N -3.278 112.383 115.700 -0.064 0.000 2.893 67 S HA 0.245 4.711 4.470 -0.007 0.000 0.258 67 S C -0.218 174.307 174.600 -0.126 0.000 1.034 67 S CA -0.735 57.356 58.200 -0.180 0.000 1.167 67 S CB -0.357 62.786 63.200 -0.095 0.000 1.137 67 S HN 0.072 nan 8.310 nan 0.000 0.650 68 S N 2.559 118.232 115.700 -0.044 0.000 2.549 68 S HA 0.345 4.811 4.470 -0.007 0.000 0.286 68 S C 0.182 174.639 174.600 -0.239 0.000 1.314 68 S CA -0.308 57.769 58.200 -0.205 0.000 1.062 68 S CB 0.258 63.118 63.200 -0.565 0.000 0.865 68 S HN 0.498 nan 8.310 nan 0.000 0.498 69 L N 4.564 125.659 121.223 -0.214 0.000 2.380 69 L HA 0.308 4.644 4.340 -0.007 0.000 0.273 69 L C -1.913 174.862 176.870 -0.160 0.000 1.138 69 L CA -1.842 52.917 54.840 -0.134 0.000 0.832 69 L CB -0.014 42.005 42.059 -0.066 0.000 1.124 69 L HN 0.390 nan 8.230 nan 0.000 0.454 70 P HA 0.160 nan 4.420 nan 0.000 0.274 70 P C -0.629 176.718 177.300 0.078 0.000 1.246 70 P CA -0.495 62.647 63.100 0.069 0.000 0.795 70 P CB 0.465 32.258 31.700 0.154 0.000 1.006 71 T N 0.839 115.455 114.554 0.102 0.000 2.869 71 T HA 0.227 4.573 4.350 -0.007 0.000 0.295 71 T C 0.390 175.134 174.700 0.073 0.000 0.987 71 T CA -0.104 62.039 62.100 0.072 0.000 1.109 71 T CB -0.009 68.895 68.868 0.059 0.000 0.932 71 T HN 0.214 nan 8.240 nan 0.000 0.518 72 S N 1.741 117.479 115.700 0.063 0.000 2.565 72 S HA 0.499 4.965 4.470 -0.007 0.000 0.276 72 S C 1.078 175.711 174.600 0.056 0.000 1.326 72 S CA -0.730 57.511 58.200 0.069 0.000 1.045 72 S CB 1.024 64.256 63.200 0.054 0.000 0.918 72 S HN 0.868 nan 8.310 nan 0.000 0.505 73 G N 1.245 110.081 108.800 0.061 0.000 2.773 73 G HA2 0.284 4.240 3.960 -0.007 0.000 0.186 73 G HA3 0.284 4.240 3.960 -0.007 0.000 0.186 73 G C 0.353 175.279 174.900 0.043 0.000 1.411 73 G CA -0.445 44.680 45.100 0.040 0.000 1.054 73 G HN 0.708 nan 8.290 nan 0.000 0.579 74 E N -0.713 119.509 120.200 0.036 0.000 2.122 74 E HA 0.096 4.442 4.350 -0.007 0.000 0.190 74 E C 0.664 177.307 176.600 0.072 0.000 0.977 74 E CA 0.231 56.658 56.400 0.045 0.000 0.820 74 E CB -0.037 29.683 29.700 0.033 0.000 0.770 74 E HN 0.179 nan 8.360 nan 0.000 0.462 75 L N 0.783 122.052 121.223 0.077 0.000 2.399 75 L HA 0.264 4.600 4.340 -0.007 0.000 0.265 75 L C 0.669 177.587 176.870 0.080 0.000 1.089 75 L CA -0.568 54.344 54.840 0.121 0.000 0.802 75 L CB 0.703 42.845 42.059 0.139 0.000 1.180 75 L HN 0.146 nan 8.230 nan 0.000 0.454 76 L N 0.385 121.594 121.223 -0.023 0.000 4.496 76 L HA -0.186 4.150 4.340 -0.007 0.000 0.419 76 L C 0.587 177.368 176.870 -0.149 0.000 1.139 76 L CA 0.247 54.783 54.840 -0.507 0.000 0.975 76 L CB -1.600 40.261 42.059 -0.330 0.000 2.099 76 L HN 0.663 nan 8.230 nan 0.000 0.818 77 V N -4.055 115.916 119.914 0.096 0.000 3.085 77 V HA 0.373 4.489 4.120 -0.007 0.000 0.345 77 V C 0.935 177.109 176.094 0.134 0.000 1.397 77 V CA 0.421 62.786 62.300 0.108 0.000 1.165 77 V CB 1.190 33.051 31.823 0.062 0.000 1.153 77 V HN 0.310 nan 8.190 nan 0.000 0.495 78 S N 0.846 116.692 115.700 0.243 0.000 2.489 78 S HA 0.303 4.769 4.470 -0.007 0.000 0.277 78 S C 1.086 175.610 174.600 -0.127 0.000 1.230 78 S CA -0.329 57.846 58.200 -0.041 0.000 1.053 78 S CB 1.111 64.125 63.200 -0.310 0.000 0.955 78 S HN 0.546 nan 8.310 nan 0.000 0.488 79 E N 3.831 123.939 120.200 -0.154 0.000 2.110 79 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 79 E C 1.118 177.594 176.600 -0.206 0.000 0.988 79 E CA 1.357 57.685 56.400 -0.121 0.000 0.804 79 E CB -0.249 29.395 29.700 -0.095 0.000 0.745 79 E HN 0.767 nan 8.360 nan 0.000 0.458 80 D N -0.093 120.067 120.400 -0.399 0.000 2.149 80 D HA -0.194 4.442 4.640 -0.007 0.000 0.194 80 D C 1.301 177.430 176.300 -0.285 0.000 1.001 80 D CA 1.291 55.033 54.000 -0.431 0.000 0.849 80 D CB -0.371 39.974 40.800 -0.759 0.000 0.939 80 D HN 0.415 nan 8.370 nan 0.000 0.449 81 Y N -1.119 119.011 120.300 -0.283 0.000 2.468 81 Y HA 0.331 4.874 4.550 -0.011 0.000 0.268 81 Y C 1.457 177.283 175.900 -0.123 0.000 1.177 81 Y CA -0.363 57.525 58.100 -0.355 0.000 1.265 81 Y CB 0.456 38.325 38.460 -0.984 0.000 1.103 81 Y HN -0.049 nan 8.280 nan 0.000 0.522 82 G N 2.122 110.958 108.800 0.060 0.000 2.298 82 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.287 82 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.287 82 G C -2.548 172.439 174.900 0.144 0.000 1.075 82 G CA -0.718 44.433 45.100 0.084 0.000 0.960 82 G HN 0.214 nan 8.290 nan 0.000 0.502 83 P HA 0.428 nan 4.420 nan 0.000 0.268 83 P C 0.139 177.449 177.300 0.016 0.000 1.205 83 P CA 0.022 63.195 63.100 0.122 0.000 0.771 83 P CB 1.513 33.256 31.700 0.072 0.000 0.858 84 I N 2.435 122.980 120.570 -0.041 0.000 2.619 84 I HA 0.506 4.672 4.170 -0.007 0.000 0.292 84 I C -1.332 174.730 176.117 -0.093 0.000 1.100 84 I CA -1.111 60.157 61.300 -0.053 0.000 1.043 84 I CB 2.338 40.309 38.000 -0.049 0.000 1.239 84 I HN 0.183 nan 8.210 nan 0.000 0.420 85 V N 6.760 126.627 119.914 -0.078 0.000 3.141 85 V HA 0.739 4.855 4.120 -0.007 0.000 0.312 85 V C -1.502 174.550 176.094 -0.070 0.000 1.157 85 V CA -0.065 62.179 62.300 -0.093 0.000 1.041 85 V CB 2.201 33.981 31.823 -0.070 0.000 1.071 85 V HN 0.976 nan 8.190 nan 0.000 0.441 86 Q N 1.389 121.150 119.800 -0.064 0.000 2.736 86 Q HA 0.562 4.898 4.340 -0.007 0.000 0.273 86 Q C -1.459 174.518 176.000 -0.039 0.000 0.948 86 Q CA -0.106 55.662 55.803 -0.058 0.000 0.854 86 Q CB 1.627 30.326 28.738 -0.064 0.000 1.569 86 Q HN 1.288 nan 8.270 nan 0.000 0.405 87 G N 0.711 109.466 108.800 -0.076 0.000 2.519 87 G HA2 0.735 4.691 3.960 -0.007 0.000 0.307 87 G HA3 0.735 4.691 3.960 -0.007 0.000 0.307 87 G C -1.494 173.164 174.900 -0.404 0.000 1.266 87 G CA -0.509 44.531 45.100 -0.101 0.000 0.970 87 G HN 0.446 nan 8.290 nan 0.000 0.481 88 V N 2.848 122.426 119.914 -0.559 0.000 2.752 88 V HA 0.516 4.632 4.120 -0.007 0.000 0.302 88 V C -1.156 174.688 176.094 -0.417 0.000 1.133 88 V CA -0.885 61.094 62.300 -0.534 0.000 0.919 88 V CB 1.719 33.435 31.823 -0.179 0.000 1.026 88 V HN 0.924 nan 8.190 nan 0.000 0.429 89 H N 3.417 122.528 119.070 0.069 0.000 2.949 89 H HA 0.663 5.215 4.556 -0.007 0.000 0.356 89 H C -1.134 174.246 175.328 0.087 0.000 1.212 89 H CA -1.200 54.909 56.048 0.103 0.000 1.136 89 H CB 2.174 32.022 29.762 0.144 0.000 1.869 89 H HN 0.289 nan 8.280 nan 0.000 0.556 90 K N 1.732 122.273 120.400 0.235 0.000 2.679 90 K HA 0.251 4.567 4.320 -0.007 0.000 0.188 90 K C 0.773 177.458 176.600 0.142 0.000 1.055 90 K CA -0.313 56.059 56.287 0.143 0.000 1.006 90 K CB 0.608 33.163 32.500 0.092 0.000 1.317 90 K HN 0.429 nan 8.250 nan 0.000 0.584 91 I N 0.598 121.277 120.570 0.182 0.000 2.361 91 I HA -0.301 3.865 4.170 -0.007 0.000 0.251 91 I C 1.660 177.828 176.117 0.084 0.000 1.133 91 I CA 1.325 62.733 61.300 0.181 0.000 1.413 91 I CB 0.090 38.221 38.000 0.218 0.000 1.073 91 I HN 0.346 nan 8.210 nan 0.000 0.424 92 S N 0.506 116.244 115.700 0.065 0.000 2.380 92 S HA -0.289 4.177 4.470 -0.007 0.000 0.229 92 S C 1.539 176.127 174.600 -0.019 0.000 1.050 92 S CA 1.883 60.099 58.200 0.026 0.000 1.100 92 S CB -0.655 62.562 63.200 0.027 0.000 0.984 92 S HN 0.596 nan 8.310 nan 0.000 0.434 93 E N 0.888 121.073 120.200 -0.024 0.000 2.437 93 E HA 0.338 4.684 4.350 -0.007 0.000 0.189 93 E C 0.926 177.422 176.600 -0.173 0.000 1.054 93 E CA 0.192 56.551 56.400 -0.069 0.000 0.874 93 E CB -0.193 29.493 29.700 -0.023 0.000 1.011 93 E HN 0.584 nan 8.360 nan 0.000 0.474 94 G N 2.009 110.629 108.800 -0.300 0.000 2.221 94 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.265 94 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.265 94 G C 0.031 174.692 174.900 -0.399 0.000 1.041 94 G CA 0.192 44.776 45.100 -0.861 0.000 0.807 94 G HN 0.295 nan 8.290 nan 0.000 0.502 95 I N -0.265 120.302 120.570 -0.004 0.000 2.474 95 I HA 0.647 4.813 4.170 -0.007 0.000 0.294 95 I C 0.261 176.552 176.117 0.289 0.000 1.005 95 I CA -1.009 60.386 61.300 0.159 0.000 1.113 95 I CB 1.892 39.960 38.000 0.113 0.000 1.289 95 I HN -0.043 nan 8.210 nan 0.000 0.436 96 L N 5.079 126.485 121.223 0.306 0.000 2.408 96 L HA 0.499 4.835 4.340 -0.007 0.000 0.268 96 L C -1.024 176.062 176.870 0.360 0.000 0.986 96 L CA -0.586 54.448 54.840 0.324 0.000 0.820 96 L CB 2.432 44.595 42.059 0.173 0.000 1.303 96 L HN 0.571 nan 8.230 nan 0.000 0.411 97 N N 2.679 121.680 118.700 0.501 0.000 2.352 97 N HA 0.743 5.479 4.740 -0.007 0.000 0.291 97 N C -1.750 173.963 175.510 0.338 0.000 1.040 97 N CA -0.428 52.821 53.050 0.332 0.000 0.864 97 N CB 1.601 40.220 38.487 0.220 0.000 1.440 97 N HN 0.416 nan 8.380 nan 0.000 0.483 98 L N 1.590 123.011 121.223 0.330 0.000 2.401 98 L HA 0.676 5.012 4.340 -0.007 0.000 0.266 98 L C -0.788 176.274 176.870 0.321 0.000 0.991 98 L CA -0.754 54.289 54.840 0.339 0.000 0.818 98 L CB 2.268 44.581 42.059 0.424 0.000 1.321 98 L HN 0.458 nan 8.230 nan 0.000 0.413 99 S N 1.724 117.462 115.700 0.064 0.000 2.614 99 S HA 0.648 5.114 4.470 -0.007 0.000 0.275 99 S C -1.064 173.269 174.600 -0.445 0.000 1.161 99 S CA -0.772 57.282 58.200 -0.243 0.000 0.969 99 S CB 2.398 65.552 63.200 -0.076 0.000 1.059 99 S HN 0.614 nan 8.310 nan 0.000 0.482 100 R N 1.378 121.330 120.500 -0.914 0.000 2.673 100 R HA 0.779 5.115 4.340 -0.007 0.000 0.281 100 R C -1.595 174.416 176.300 -0.482 0.000 0.991 100 R CA -0.282 55.480 56.100 -0.564 0.000 0.896 100 R CB 1.536 31.588 30.300 -0.412 0.000 1.201 100 R HN 0.648 nan 8.270 nan 0.000 0.457 101 S N 1.911 117.418 115.700 -0.321 0.000 2.543 101 S HA 0.310 4.776 4.470 -0.007 0.000 0.273 101 S C -1.380 173.101 174.600 -0.198 0.000 1.152 101 S CA -0.625 57.398 58.200 -0.294 0.000 0.910 101 S CB 0.788 63.832 63.200 -0.260 0.000 1.105 101 S HN 0.495 nan 8.310 nan 0.000 0.465 102 Y N 0.673 120.896 120.300 -0.128 0.000 2.335 102 Y HA 0.176 4.725 4.550 -0.002 0.000 0.348 102 Y C 1.956 177.815 175.900 -0.069 0.000 1.280 102 Y CA 0.426 58.478 58.100 -0.081 0.000 1.504 102 Y CB 0.643 39.038 38.460 -0.107 0.000 1.366 102 Y HN 0.719 nan 8.280 nan 0.000 0.621 103 T N -0.492 114.162 114.554 0.167 0.000 3.074 103 T HA 0.218 4.564 4.350 -0.007 0.000 0.258 103 T C 0.031 174.763 174.700 0.053 0.000 0.891 103 T CA 0.324 62.460 62.100 0.060 0.000 0.867 103 T CB 0.021 68.905 68.868 0.026 0.000 1.261 103 T HN 0.625 nan 8.240 nan 0.000 0.537 104 A N 2.494 125.359 122.820 0.075 0.000 3.094 104 A HA 0.526 4.842 4.320 -0.007 0.000 0.288 104 A C 1.101 178.710 177.584 0.042 0.000 1.519 104 A CA -0.211 51.857 52.037 0.052 0.000 1.227 104 A CB -0.619 18.418 19.000 0.061 0.000 1.175 104 A HN 0.329 nan 8.150 nan 0.000 0.568 105 L N 0.540 121.783 121.223 0.034 0.000 2.093 105 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 105 L C 2.388 179.194 176.870 -0.107 0.000 1.085 105 L CA 2.248 57.105 54.840 0.027 0.000 0.755 105 L CB -0.976 41.103 42.059 0.032 0.000 0.904 105 L HN 0.846 nan 8.230 nan 0.000 0.435 106 E N -0.385 119.754 120.200 -0.101 0.000 2.038 106 E HA -0.211 4.135 4.350 -0.007 0.000 0.195 106 E C 2.185 178.683 176.600 -0.170 0.000 1.000 106 E CA 1.975 58.284 56.400 -0.151 0.000 0.803 106 E CB -0.020 29.627 29.700 -0.088 0.000 0.750 106 E HN 0.212 nan 8.360 nan 0.000 0.448 107 V N 0.717 120.583 119.914 -0.080 0.000 2.287 107 V HA -0.280 3.836 4.120 -0.007 0.000 0.248 107 V C 2.288 178.323 176.094 -0.098 0.000 1.053 107 V CA 2.117 64.402 62.300 -0.026 0.000 1.027 107 V CB -0.904 30.974 31.823 0.091 0.000 0.646 107 V HN 0.454 nan 8.190 nan 0.000 0.447 108 Y N 1.479 121.495 120.300 -0.474 0.000 2.114 108 Y HA -0.259 4.285 4.550 -0.010 0.000 0.282 108 Y C 2.684 178.169 175.900 -0.692 0.000 1.165 108 Y CA 1.943 59.463 58.100 -0.966 0.000 1.148 108 Y CB -0.629 37.340 38.460 -0.818 0.000 0.972 108 Y HN 0.150 nan 8.280 nan 0.000 0.504 109 R N -0.213 119.815 120.500 -0.786 0.000 2.096 109 R HA -0.117 4.219 4.340 -0.007 0.000 0.235 109 R C 2.603 178.412 176.300 -0.818 0.000 1.127 109 R CA 1.228 56.507 56.100 -1.369 0.000 0.968 109 R CB -0.630 28.912 30.300 -1.263 0.000 0.861 109 R HN 0.405 nan 8.270 nan 0.000 0.440 110 A N 0.874 123.426 122.820 -0.446 0.000 1.892 110 A HA -0.266 4.050 4.320 -0.007 0.000 0.218 110 A C 2.114 179.589 177.584 -0.181 0.000 1.188 110 A CA 2.223 54.110 52.037 -0.249 0.000 0.631 110 A CB -0.956 17.962 19.000 -0.137 0.000 0.822 110 A HN 0.494 nan 8.150 nan 0.000 0.447 111 S N -0.710 114.911 115.700 -0.131 0.000 2.462 111 S HA -0.217 4.248 4.470 -0.007 0.000 0.243 111 S C 0.794 175.397 174.600 0.004 0.000 1.003 111 S CA 1.467 59.675 58.200 0.013 0.000 0.970 111 S CB -0.669 62.633 63.200 0.171 0.000 0.762 111 S HN 0.642 nan 8.310 nan 0.000 0.510 112 E N 0.491 120.619 120.200 -0.120 0.000 2.735 112 E HA -0.187 4.159 4.350 -0.007 0.000 0.261 112 E C -0.747 175.949 176.600 0.160 0.000 1.137 112 E CA 0.767 57.160 56.400 -0.012 0.000 0.754 112 E CB -1.873 27.817 29.700 -0.016 0.000 1.352 112 E HN 0.865 nan 8.360 nan 0.000 0.430 113 S N -0.143 115.699 115.700 0.237 0.000 2.652 113 S HA 0.482 4.948 4.470 -0.007 0.000 0.252 113 S C -2.136 172.674 174.600 0.351 0.000 1.219 113 S CA -1.336 57.017 58.200 0.254 0.000 1.151 113 S CB 2.100 65.419 63.200 0.198 0.000 1.080 113 S HN -0.062 nan 8.310 nan 0.000 0.481 114 P HA 0.440 nan 4.420 nan 0.000 0.279 114 P C -0.905 176.524 177.300 0.215 0.000 1.252 114 P CA -0.472 62.682 63.100 0.089 0.000 0.811 114 P CB 0.773 32.154 31.700 -0.532 0.000 1.035 115 E N 0.698 121.117 120.200 0.365 0.000 2.081 115 E HA 0.160 4.506 4.350 -0.007 0.000 0.276 115 E C 0.188 176.909 176.600 0.202 0.000 0.950 115 E CA -0.140 56.432 56.400 0.288 0.000 0.776 115 E CB 0.906 30.833 29.700 0.379 0.000 1.094 115 E HN 0.444 nan 8.360 nan 0.000 0.402 116 E N 1.324 121.549 120.200 0.043 0.000 2.541 116 E HA 0.093 4.439 4.350 -0.007 0.000 0.219 116 E C -0.249 176.244 176.600 -0.179 0.000 0.922 116 E CA 0.259 56.617 56.400 -0.071 0.000 1.095 116 E CB 1.203 30.854 29.700 -0.082 0.000 1.112 116 E HN 0.218 nan 8.360 nan 0.000 0.516 117 T N 0.615 115.088 114.554 -0.136 0.000 2.916 117 T HA 0.629 4.975 4.350 -0.007 0.000 0.298 117 T C -0.290 174.337 174.700 -0.123 0.000 1.031 117 T CA -0.206 61.792 62.100 -0.168 0.000 0.993 117 T CB 1.973 70.767 68.868 -0.125 0.000 1.045 117 T HN 0.314 nan 8.240 nan 0.000 0.454 118 G N 1.686 110.400 108.800 -0.143 0.000 2.357 118 G HA2 0.315 4.271 3.960 -0.007 0.000 0.643 118 G HA3 0.315 4.271 3.960 -0.007 0.000 0.643 118 G C -0.227 174.615 174.900 -0.097 0.000 1.358 118 G CA -0.414 44.634 45.100 -0.086 0.000 0.986 118 G HN 1.053 nan 8.290 nan 0.000 0.620 119 T N -1.304 113.219 114.554 -0.052 0.000 2.802 119 T HA 0.598 4.944 4.350 -0.007 0.000 0.305 119 T C 1.427 176.101 174.700 -0.045 0.000 1.053 119 T CA 0.581 62.653 62.100 -0.048 0.000 1.058 119 T CB 1.049 69.907 68.868 -0.016 0.000 0.988 119 T HN 0.961 nan 8.240 nan 0.000 0.539 120 L N -0.065 121.126 121.223 -0.053 0.000 2.746 120 L HA 0.581 4.917 4.340 -0.007 0.000 0.230 120 L C 0.914 177.814 176.870 0.050 0.000 1.034 120 L CA -0.071 54.761 54.840 -0.013 0.000 0.922 120 L CB 0.004 41.954 42.059 -0.181 0.000 1.496 120 L HN 0.918 nan 8.230 nan 0.000 0.498 121 A N -0.081 122.727 122.820 -0.020 0.000 2.610 121 A HA 0.757 5.073 4.320 -0.007 0.000 0.291 121 A C -1.642 175.956 177.584 0.023 0.000 1.086 121 A CA -0.395 51.668 52.037 0.044 0.000 0.677 121 A CB 2.074 21.118 19.000 0.074 0.000 1.278 121 A HN -0.197 nan 8.150 nan 0.000 0.414 122 V N 0.625 120.567 119.914 0.046 0.000 2.668 122 V HA 0.614 4.730 4.120 -0.007 0.000 0.304 122 V C -0.865 175.238 176.094 0.016 0.000 1.071 122 V CA -0.491 61.824 62.300 0.024 0.000 0.894 122 V CB 1.530 33.365 31.823 0.020 0.000 1.008 122 V HN 0.850 nan 8.190 nan 0.000 0.425 123 V N 2.731 122.614 119.914 -0.052 0.000 2.789 123 V HA 0.866 4.982 4.120 -0.007 0.000 0.311 123 V C 0.462 176.314 176.094 -0.403 0.000 1.073 123 V CA -0.374 61.799 62.300 -0.212 0.000 0.921 123 V CB 2.372 34.054 31.823 -0.235 0.000 1.009 123 V HN 0.967 nan 8.190 nan 0.000 0.426 124 G N 2.152 110.575 108.800 -0.628 0.000 2.379 124 G HA2 0.698 4.654 3.960 -0.007 0.000 0.327 124 G HA3 0.698 4.654 3.960 -0.007 0.000 0.327 124 G C -1.403 173.005 174.900 -0.820 0.000 1.145 124 G CA -0.297 44.479 45.100 -0.540 0.000 0.905 124 G HN 0.419 nan 8.290 nan 0.000 0.466 125 F N 1.055 120.849 119.950 -0.261 0.000 2.445 125 F HA 0.393 4.916 4.527 -0.007 0.000 0.348 125 F C 0.577 176.260 175.800 -0.196 0.000 1.125 125 F CA -0.820 57.014 58.000 -0.276 0.000 0.983 125 F CB 2.513 41.339 39.000 -0.290 0.000 1.198 125 F HN 0.232 nan 8.300 nan 0.000 0.436 126 K N 3.592 123.982 120.400 -0.017 0.000 2.285 126 K HA 0.367 4.683 4.320 -0.007 0.000 0.286 126 K C -0.539 176.065 176.600 0.006 0.000 1.072 126 K CA -0.424 55.849 56.287 -0.023 0.000 0.913 126 K CB 0.789 33.262 32.500 -0.044 0.000 1.067 126 K HN 0.450 nan 8.250 nan 0.000 0.479 127 V N 7.485 127.392 119.914 -0.012 0.000 2.486 127 V HA -0.124 3.992 4.120 -0.007 0.000 0.290 127 V C 1.549 177.638 176.094 -0.009 0.000 0.991 127 V CA 0.547 62.836 62.300 -0.019 0.000 1.142 127 V CB -0.209 31.592 31.823 -0.037 0.000 0.926 127 V HN 0.858 nan 8.190 nan 0.000 0.472 128 L N 3.385 124.609 121.223 0.002 0.000 2.095 128 L HA 0.071 4.407 4.340 -0.007 0.000 0.204 128 L C 1.049 177.915 176.870 -0.006 0.000 1.080 128 L CA 1.169 56.012 54.840 0.004 0.000 0.759 128 L CB -0.076 41.993 42.059 0.018 0.000 0.914 128 L HN 0.633 nan 8.230 nan 0.000 0.439 129 Q N -0.287 119.506 119.800 -0.012 0.000 2.347 129 Q HA 0.270 4.606 4.340 -0.007 0.000 0.271 129 Q C -0.852 175.131 176.000 -0.028 0.000 1.064 129 Q CA -0.475 55.317 55.803 -0.018 0.000 0.800 129 Q CB 2.788 31.516 28.738 -0.017 0.000 1.304 129 Q HN -0.058 nan 8.270 nan 0.000 0.438 130 K N 2.964 123.348 120.400 -0.027 0.000 2.183 130 K HA 0.196 4.512 4.320 -0.007 0.000 0.272 130 K C -0.996 175.584 176.600 -0.033 0.000 1.113 130 K CA 0.268 56.535 56.287 -0.033 0.000 0.949 130 K CB 0.193 32.676 32.500 -0.029 0.000 1.365 130 K HN 0.377 nan 8.250 nan 0.000 0.420 131 K N 1.624 122.000 120.400 -0.040 0.000 2.557 131 K HA 0.312 4.628 4.320 -0.007 0.000 0.261 131 K C -1.498 175.074 176.600 -0.046 0.000 0.932 131 K CA -0.731 55.533 56.287 -0.038 0.000 0.829 131 K CB 1.613 34.093 32.500 -0.033 0.000 1.358 131 K HN 0.434 nan 8.250 nan 0.000 0.430 132 A N 2.379 125.175 122.820 -0.040 0.000 2.545 132 A HA 0.303 4.619 4.320 -0.007 0.000 0.253 132 A C -0.368 177.187 177.584 -0.048 0.000 1.074 132 A CA 0.584 52.596 52.037 -0.043 0.000 0.760 132 A CB -0.403 18.579 19.000 -0.030 0.000 1.005 132 A HN 0.637 nan 8.150 nan 0.000 0.506 133 T N 1.255 115.769 114.554 -0.066 0.000 2.887 133 T HA 0.753 5.099 4.350 -0.007 0.000 0.292 133 T C -0.190 174.470 174.700 -0.067 0.000 1.087 133 T CA -0.637 61.422 62.100 -0.068 0.000 1.009 133 T CB 1.798 70.612 68.868 -0.090 0.000 1.203 133 T HN 0.552 nan 8.240 nan 0.000 0.518 134 T N 0.834 115.355 114.554 -0.054 0.000 2.908 134 T HA 0.663 5.009 4.350 -0.007 0.000 0.290 134 T C -0.730 173.934 174.700 -0.060 0.000 1.034 134 T CA -0.623 61.459 62.100 -0.030 0.000 1.010 134 T CB 1.754 70.620 68.868 -0.003 0.000 1.068 134 T HN 0.445 nan 8.240 nan 0.000 0.481 135 V N 2.876 122.765 119.914 -0.042 0.000 2.513 135 V HA 0.769 4.885 4.120 -0.007 0.000 0.299 135 V C -0.324 175.719 176.094 -0.085 0.000 1.035 135 V CA -0.554 61.686 62.300 -0.099 0.000 0.889 135 V CB 1.566 33.276 31.823 -0.189 0.000 0.988 135 V HN 0.831 nan 8.190 nan 0.000 0.440 136 V N 1.592 121.451 119.914 -0.092 0.000 3.049 136 V HA 0.656 4.772 4.120 -0.007 0.000 0.309 136 V C -0.942 175.103 176.094 -0.082 0.000 1.148 136 V CA -1.090 61.165 62.300 -0.075 0.000 0.990 136 V CB 1.906 33.744 31.823 0.026 0.000 1.039 136 V HN 0.529 nan 8.190 nan 0.000 0.430 137 F N 2.546 122.525 119.950 0.048 0.000 2.456 137 F HA 0.637 5.160 4.527 -0.007 0.000 0.358 137 F C 0.758 176.593 175.800 0.058 0.000 1.095 137 F CA 0.312 58.349 58.000 0.062 0.000 1.216 137 F CB 0.879 39.910 39.000 0.051 0.000 1.125 137 F HN 0.889 nan 8.300 nan 0.000 0.549 138 E N 1.536 121.880 120.200 0.240 0.000 2.408 138 E HA 0.310 4.656 4.350 -0.007 0.000 0.275 138 E C -1.639 175.045 176.600 0.140 0.000 0.935 138 E CA -1.103 55.394 56.400 0.161 0.000 0.775 138 E CB 1.596 31.362 29.700 0.109 0.000 1.277 138 E HN 0.334 nan 8.360 nan 0.000 0.455 139 D N 0.988 121.451 120.400 0.104 0.000 2.390 139 D HA 0.165 4.801 4.640 -0.007 0.000 0.236 139 D C -0.579 175.773 176.300 0.087 0.000 1.189 139 D CA 0.480 54.533 54.000 0.089 0.000 0.887 139 D CB 1.213 42.050 40.800 0.063 0.000 1.198 139 D HN 0.353 nan 8.370 nan 0.000 0.444 140 S N -0.716 115.036 115.700 0.085 0.000 2.570 140 S HA 0.208 4.674 4.470 -0.007 0.000 0.286 140 S C 0.902 175.540 174.600 0.063 0.000 1.099 140 S CA -0.695 57.551 58.200 0.077 0.000 0.913 140 S CB 1.208 64.463 63.200 0.091 0.000 1.085 140 S HN 0.459 nan 8.310 nan 0.000 0.480 141 E N 1.276 121.508 120.200 0.054 0.000 2.219 141 E HA -0.184 4.162 4.350 -0.007 0.000 0.198 141 E C 1.216 177.846 176.600 0.050 0.000 0.998 141 E CA 1.992 58.419 56.400 0.046 0.000 0.818 141 E CB -0.740 28.983 29.700 0.039 0.000 0.741 141 E HN 0.680 nan 8.360 nan 0.000 0.477 142 T N -2.001 112.589 114.554 0.059 0.000 3.129 142 T HA 0.170 4.516 4.350 -0.007 0.000 0.251 142 T C 0.824 175.567 174.700 0.072 0.000 1.117 142 T CA -0.092 62.045 62.100 0.062 0.000 1.034 142 T CB -0.067 68.841 68.868 0.066 0.000 0.968 142 T HN 0.112 nan 8.240 nan 0.000 0.526 143 M N 1.035 120.679 119.600 0.073 0.000 3.053 143 M HA 0.329 4.805 4.480 -0.007 0.000 0.293 143 M C -2.385 173.952 176.300 0.062 0.000 1.470 143 M CA -1.754 53.592 55.300 0.078 0.000 0.582 143 M CB 1.919 34.575 32.600 0.094 0.000 1.435 143 M HN -0.112 nan 8.290 nan 0.000 0.451 144 P HA -0.117 nan 4.420 nan 0.000 0.216 144 P C 0.614 177.936 177.300 0.037 0.000 1.150 144 P CA 1.414 64.540 63.100 0.042 0.000 0.843 144 P CB 0.102 31.826 31.700 0.040 0.000 0.787 145 N N -0.754 117.970 118.700 0.040 0.000 2.383 145 N HA 0.040 4.776 4.740 -0.007 0.000 0.192 145 N C 1.011 176.534 175.510 0.022 0.000 1.141 145 N CA 0.233 53.300 53.050 0.029 0.000 0.851 145 N CB 0.023 38.529 38.487 0.032 0.000 0.976 145 N HN 0.113 nan 8.380 nan 0.000 0.465 146 G N 0.845 109.665 108.800 0.034 0.000 2.441 146 G HA2 0.295 4.251 3.960 -0.007 0.000 0.243 146 G HA3 0.295 4.251 3.960 -0.007 0.000 0.243 146 G C 0.016 174.927 174.900 0.019 0.000 1.281 146 G CA -0.369 44.754 45.100 0.037 0.000 0.854 146 G HN 0.180 nan 8.290 nan 0.000 0.560 147 I N 2.022 122.597 120.570 0.009 0.000 2.291 147 I HA 0.098 4.264 4.170 -0.007 0.000 0.290 147 I C 0.550 176.660 176.117 -0.012 0.000 1.050 147 I CA -0.238 61.043 61.300 -0.031 0.000 1.245 147 I CB 0.468 38.396 38.000 -0.120 0.000 1.405 147 I HN 0.555 nan 8.210 nan 0.000 0.478 148 T N 5.367 119.927 114.554 0.009 0.000 3.044 148 T HA -0.207 4.139 4.350 -0.007 0.000 0.450 148 T C 1.240 175.987 174.700 0.078 0.000 0.774 148 T CA 0.883 63.010 62.100 0.044 0.000 2.290 148 T CB -1.023 67.868 68.868 0.038 0.000 1.648 148 T HN 1.219 nan 8.240 nan 0.000 0.569 149 G N 1.062 109.928 108.800 0.109 0.000 2.220 149 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.269 149 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.269 149 G C 0.309 175.297 174.900 0.148 0.000 0.977 149 G CA 0.813 46.014 45.100 0.168 0.000 0.634 149 G HN 1.975 nan 8.290 nan 0.000 0.539 150 T N -1.832 112.763 114.554 0.070 0.000 2.841 150 T HA 0.675 5.021 4.350 -0.007 0.000 0.285 150 T C -0.518 174.231 174.700 0.081 0.000 0.991 150 T CA 0.286 62.420 62.100 0.057 0.000 0.966 150 T CB 2.572 71.396 68.868 -0.072 0.000 0.962 150 T HN 0.299 nan 8.240 nan 0.000 0.438 151 T N 4.535 119.133 114.554 0.074 0.000 2.829 151 T HA 0.702 5.048 4.350 -0.007 0.000 0.280 151 T C -0.666 173.969 174.700 -0.109 0.000 0.999 151 T CA -0.695 61.381 62.100 -0.040 0.000 0.983 151 T CB 0.760 69.585 68.868 -0.072 0.000 0.968 151 T HN 0.616 nan 8.240 nan 0.000 0.446 152 L N 2.830 123.882 121.223 -0.285 0.000 2.409 152 L HA 0.694 5.030 4.340 -0.007 0.000 0.262 152 L C -1.291 175.307 176.870 -0.454 0.000 0.992 152 L CA -0.990 53.727 54.840 -0.206 0.000 0.817 152 L CB 1.942 43.929 42.059 -0.120 0.000 1.350 152 L HN 0.573 nan 8.230 nan 0.000 0.411 153 F N 0.330 120.298 119.950 0.030 0.000 2.618 153 F HA 0.542 5.065 4.527 -0.006 0.000 0.332 153 F C 0.088 175.838 175.800 -0.083 0.000 1.061 153 F CA -0.759 57.227 58.000 -0.025 0.000 0.974 153 F CB 1.738 40.703 39.000 -0.059 0.000 1.310 153 F HN 0.558 nan 8.300 nan 0.000 0.491 154 N N -1.009 117.805 118.700 0.190 0.000 2.577 154 N HA 0.195 4.931 4.740 -0.007 0.000 0.285 154 N C -0.294 175.266 175.510 0.082 0.000 1.309 154 N CA -1.088 51.979 53.050 0.027 0.000 0.798 154 N CB 0.266 38.757 38.487 0.007 0.000 1.463 154 N HN 0.711 nan 8.380 nan 0.000 0.518 155 W N -0.984 120.202 121.300 -0.190 0.000 2.874 155 W HA 0.148 4.808 4.660 0.000 0.000 0.242 155 W C -0.194 176.068 176.519 -0.429 0.000 1.285 155 W CA -0.381 56.765 57.345 -0.332 0.000 1.379 155 W CB -1.880 27.164 29.460 -0.693 0.000 1.137 155 W HN 0.566 nan 8.180 nan 0.000 0.683 156 Y N 0.484 120.993 120.300 0.349 0.000 2.503 156 Y HA 0.344 4.890 4.550 -0.006 0.000 0.278 156 Y C 2.281 178.253 175.900 0.120 0.000 1.111 156 Y CA 0.636 58.849 58.100 0.189 0.000 1.270 156 Y CB -0.143 38.418 38.460 0.170 0.000 1.063 156 Y HN 0.100 nan 8.280 nan 0.000 0.548 157 G N 0.568 109.513 108.800 0.242 0.000 2.131 157 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.201 157 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.201 157 G C -0.743 174.305 174.900 0.248 0.000 1.000 157 G CA -0.464 44.722 45.100 0.144 0.000 0.680 157 G HN 0.223 nan 8.290 nan 0.000 0.514 158 N N 0.581 119.483 118.700 0.337 0.000 2.408 158 N HA 0.431 5.167 4.740 -0.007 0.000 0.280 158 N C 0.396 176.094 175.510 0.314 0.000 1.002 158 N CA -0.580 52.653 53.050 0.304 0.000 0.907 158 N CB 1.076 39.702 38.487 0.231 0.000 1.161 158 N HN 0.308 nan 8.380 nan 0.000 0.488 159 R N 1.485 122.122 120.500 0.229 0.000 2.502 159 R HA 0.139 4.475 4.340 -0.007 0.000 0.292 159 R C 0.205 176.507 176.300 0.004 0.000 0.998 159 R CA 0.237 56.304 56.100 -0.055 0.000 1.056 159 R CB 0.432 30.686 30.300 -0.076 0.000 0.939 159 R HN 0.506 nan 8.270 nan 0.000 0.411 160 I N 4.286 124.843 120.570 -0.022 0.000 2.329 160 I HA -0.029 4.137 4.170 -0.007 0.000 0.295 160 I C 0.938 177.139 176.117 0.140 0.000 1.109 160 I CA 0.476 61.824 61.300 0.080 0.000 1.297 160 I CB 0.738 38.787 38.000 0.082 0.000 1.433 160 I HN 0.563 nan 8.210 nan 0.000 0.509 161 Q N 3.327 123.182 119.800 0.091 0.000 2.219 161 Q HA 0.204 4.540 4.340 -0.007 0.000 0.209 161 Q C -0.427 175.585 176.000 0.020 0.000 0.854 161 Q CA 0.006 55.840 55.803 0.051 0.000 0.960 161 Q CB 0.767 29.517 28.738 0.020 0.000 1.116 161 Q HN 0.674 nan 8.270 nan 0.000 0.500 162 S N -2.355 113.380 115.700 0.059 0.000 2.579 162 S HA 0.664 5.130 4.470 -0.007 0.000 0.272 162 S C 0.283 174.937 174.600 0.090 0.000 1.141 162 S CA -0.337 57.876 58.200 0.021 0.000 0.843 162 S CB 1.726 64.937 63.200 0.018 0.000 1.122 162 S HN 0.225 nan 8.310 nan 0.000 0.468 163 G N 0.115 108.952 108.800 0.061 0.000 2.213 163 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.226 163 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.226 163 G C -0.328 174.704 174.900 0.219 0.000 0.992 163 G CA 0.493 45.667 45.100 0.122 0.000 0.632 163 G HN 1.424 nan 8.290 nan 0.000 0.511 164 Y N -0.346 120.009 120.300 0.091 0.000 2.581 164 Y HA 0.804 5.351 4.550 -0.006 0.000 0.345 164 Y C -0.260 175.783 175.900 0.238 0.000 1.036 164 Y CA -2.115 56.067 58.100 0.137 0.000 1.042 164 Y CB 0.994 39.452 38.460 -0.004 0.000 1.289 164 Y HN 0.633 nan 8.280 nan 0.000 0.471 165 F N -0.208 119.735 119.950 -0.012 0.000 2.654 165 F HA 0.887 5.410 4.527 -0.007 0.000 0.334 165 F C -1.647 174.183 175.800 0.049 0.000 1.078 165 F CA -1.761 56.160 58.000 -0.131 0.000 0.986 165 F CB 1.298 40.244 39.000 -0.090 0.000 1.362 165 F HN 0.348 nan 8.300 nan 0.000 0.498 166 V N 2.571 122.470 119.914 -0.025 0.000 2.394 166 V HA 0.371 4.487 4.120 -0.007 0.000 0.282 166 V C -0.137 175.902 176.094 -0.091 0.000 1.031 166 V CA -0.595 61.620 62.300 -0.143 0.000 0.881 166 V CB 1.214 32.943 31.823 -0.157 0.000 0.982 166 V HN 0.574 nan 8.190 nan 0.000 0.451 167 I N 4.848 125.324 120.570 -0.157 0.000 2.359 167 I HA 0.310 4.476 4.170 -0.007 0.000 0.284 167 I C 0.078 176.233 176.117 0.063 0.000 1.018 167 I CA -0.600 60.649 61.300 -0.086 0.000 1.173 167 I CB 1.347 39.177 38.000 -0.283 0.000 1.326 167 I HN 0.522 nan 8.210 nan 0.000 0.462 168 Q N 7.660 127.522 119.800 0.102 0.000 2.361 168 Q HA 0.090 4.426 4.340 -0.007 0.000 0.276 168 Q C -1.301 174.687 176.000 -0.021 0.000 1.022 168 Q CA -1.236 54.634 55.803 0.111 0.000 0.898 168 Q CB 0.657 29.448 28.738 0.088 0.000 1.246 168 Q HN 0.445 nan 8.270 nan 0.000 0.410 169 P HA -0.136 nan 4.420 nan 0.000 0.220 169 P C 0.554 177.682 177.300 -0.287 0.000 1.148 169 P CA 1.590 64.475 63.100 -0.358 0.000 0.803 169 P CB 0.517 31.859 31.700 -0.597 0.000 0.782 170 G N -0.623 108.134 108.800 -0.073 0.000 2.395 170 G HA2 -0.098 3.858 3.960 -0.007 0.000 0.201 170 G HA3 -0.098 3.858 3.960 -0.007 0.000 0.201 170 G C -1.413 173.564 174.900 0.128 0.000 1.206 170 G CA -0.346 44.774 45.100 0.033 0.000 1.210 170 G HN 0.370 nan 8.290 nan 0.000 0.557 171 E N -0.733 119.570 120.200 0.171 0.000 2.393 171 E HA 0.676 5.022 4.350 -0.007 0.000 0.273 171 E C -1.029 175.603 176.600 0.053 0.000 0.918 171 E CA -0.874 55.586 56.400 0.101 0.000 0.773 171 E CB 2.113 31.834 29.700 0.035 0.000 1.275 171 E HN 0.488 nan 8.360 nan 0.000 0.451 172 I N 2.967 123.496 120.570 -0.069 0.000 2.433 172 I HA 0.341 4.507 4.170 -0.007 0.000 0.292 172 I C 0.251 176.303 176.117 -0.108 0.000 1.001 172 I CA -0.611 60.587 61.300 -0.171 0.000 1.119 172 I CB 1.443 39.250 38.000 -0.322 0.000 1.289 172 I HN 0.633 nan 8.210 nan 0.000 0.438 173 N N 2.296 120.940 118.700 -0.093 0.000 3.558 173 N HA -0.214 4.522 4.740 -0.007 0.000 0.226 173 N C -0.268 175.217 175.510 -0.042 0.000 0.886 173 N CA 0.778 53.790 53.050 -0.064 0.000 0.948 173 N CB -0.487 37.959 38.487 -0.068 0.000 0.896 173 N HN 0.691 nan 8.380 nan 0.000 0.604 174 S N 0.400 116.079 115.700 -0.036 0.000 4.684 174 S HA 0.103 4.569 4.470 -0.007 0.000 0.564 174 S C 0.432 175.021 174.600 -0.019 0.000 0.942 174 S CA 1.001 59.185 58.200 -0.025 0.000 1.089 174 S CB -0.587 62.598 63.200 -0.025 0.000 1.736 174 S HN 0.858 nan 8.310 nan 0.000 0.387 175 A N 5.269 128.080 122.820 -0.015 0.000 3.176 175 A HA 0.534 4.850 4.320 -0.007 0.000 0.265 175 A C -1.000 176.579 177.584 -0.009 0.000 0.936 175 A CA -0.989 51.042 52.037 -0.009 0.000 1.033 175 A CB 0.049 19.046 19.000 -0.005 0.000 1.158 175 A HN 0.579 nan 8.150 nan 0.000 0.485 176 P HA -0.182 nan 4.420 nan 0.000 0.203 176 P C 0.800 178.096 177.300 -0.007 0.000 1.002 176 P CA 1.351 64.445 63.100 -0.009 0.000 0.964 176 P CB 0.143 31.837 31.700 -0.010 0.000 0.727 177 I N -3.915 116.651 120.570 -0.007 0.000 3.700 177 I HA -0.305 3.861 4.170 -0.007 0.000 0.172 177 I C 0.826 176.940 176.117 -0.005 0.000 0.369 177 I CA 0.938 62.235 61.300 -0.005 0.000 1.256 177 I CB -2.199 35.798 38.000 -0.004 0.000 1.088 177 I HN 0.169 nan 8.210 nan 0.000 0.249 178 A N -0.710 122.107 122.820 -0.005 0.000 2.239 178 A HA 0.855 5.171 4.320 -0.007 0.000 0.303 178 A C 0.407 177.988 177.584 -0.004 0.000 1.114 178 A CA 0.585 52.619 52.037 -0.004 0.000 0.871 178 A CB 0.684 19.681 19.000 -0.004 0.000 1.201 178 A HN 0.280 nan 8.150 nan 0.000 0.506 179 T N 0.433 114.985 114.554 -0.004 0.000 3.223 179 T HA 0.544 4.890 4.350 -0.007 0.000 0.334 179 T C 0.122 174.820 174.700 -0.003 0.000 0.940 179 T CA 0.241 62.338 62.100 -0.004 0.000 1.272 179 T CB 0.586 69.452 68.868 -0.003 0.000 0.982 179 T HN 1.067 nan 8.240 nan 0.000 0.512 180 A N 1.598 124.416 122.820 -0.003 0.000 3.711 180 A HA 0.900 5.216 4.320 -0.007 0.000 0.185 180 A C 0.337 177.920 177.584 -0.002 0.000 1.697 180 A CA -0.325 51.710 52.037 -0.003 0.000 1.787 180 A CB 0.355 19.354 19.000 -0.003 0.000 1.545 180 A HN 0.466 nan 8.150 nan 0.000 0.553 181 T N 2.061 116.613 114.554 -0.002 0.000 3.477 181 T HA 0.479 4.825 4.350 -0.007 0.000 0.277 181 T C -2.835 171.864 174.700 -0.002 0.000 1.090 181 T CA -0.405 61.694 62.100 -0.002 0.000 1.635 181 T CB 0.502 69.369 68.868 -0.001 0.000 0.817 181 T HN 0.479 nan 8.240 nan 0.000 0.609 182 P HA 0.464 nan 4.420 nan 0.000 0.235 182 P C -0.672 176.628 177.300 -0.001 0.000 1.706 182 P CA -0.562 62.537 63.100 -0.002 0.000 1.212 182 P CB 0.540 32.239 31.700 -0.002 0.000 1.520 183 T N -1.297 113.257 114.554 -0.000 0.000 3.327 183 T HA 0.554 4.900 4.350 -0.007 0.000 0.373 183 T C -0.015 174.686 174.700 0.002 0.000 1.589 183 T CA -0.503 61.597 62.100 0.001 0.000 1.497 183 T CB 0.200 69.068 68.868 0.000 0.000 1.032 183 T HN 0.395 nan 8.240 nan 0.000 0.640 184 T N -1.530 113.026 114.554 0.003 0.000 2.841 184 T HA 0.652 4.998 4.350 -0.007 0.000 0.296 184 T C -1.077 173.627 174.700 0.006 0.000 1.166 184 T CA -1.008 61.095 62.100 0.004 0.000 1.007 184 T CB 2.339 71.210 68.868 0.005 0.000 1.253 184 T HN 0.189 nan 8.240 nan 0.000 0.511 185 K N 2.016 122.421 120.400 0.009 0.000 2.499 185 K HA 0.368 4.684 4.320 -0.007 0.000 0.215 185 K C -2.263 174.347 176.600 0.017 0.000 1.041 185 K CA -1.580 54.714 56.287 0.013 0.000 1.031 185 K CB 0.369 32.877 32.500 0.013 0.000 1.479 185 K HN 0.501 nan 8.250 nan 0.000 0.518 186 P HA 0.184 nan 4.420 nan 0.000 0.262 186 P C -0.567 176.752 177.300 0.032 0.000 1.651 186 P CA -0.357 62.755 63.100 0.021 0.000 1.119 186 P CB 0.450 32.159 31.700 0.015 0.000 1.552 187 T N -0.046 114.533 114.554 0.042 0.000 2.903 187 T HA 0.334 4.680 4.350 -0.007 0.000 0.314 187 T C 1.303 176.060 174.700 0.094 0.000 1.078 187 T CA 0.173 62.313 62.100 0.067 0.000 1.114 187 T CB 1.174 70.088 68.868 0.077 0.000 0.987 187 T HN 0.125 nan 8.240 nan 0.000 0.548 188 A N 1.977 124.880 122.820 0.138 0.000 3.187 188 A HA 0.420 4.736 4.320 -0.007 0.000 0.172 188 A C 1.226 178.895 177.584 0.141 0.000 1.530 188 A CA 1.193 53.317 52.037 0.145 0.000 0.741 188 A CB -0.476 18.625 19.000 0.168 0.000 1.079 188 A HN 0.993 nan 8.150 nan 0.000 0.486 189 F N -3.778 116.171 119.950 -0.002 0.000 2.533 189 F HA 0.679 5.202 4.527 -0.007 0.000 0.313 189 F C 0.080 175.879 175.800 -0.002 0.000 0.834 189 F CA 0.379 58.378 58.000 -0.002 0.000 1.061 189 F CB 0.257 39.255 39.000 -0.002 0.000 0.915 189 F HN 1.030 nan 8.300 nan 0.000 0.693 190 A N 0.211 122.215 122.820 -1.360 0.000 2.479 190 A HA 0.568 4.884 4.320 -0.007 0.000 0.297 190 A C 0.111 177.083 177.584 -1.020 0.000 0.967 190 A CA 0.087 51.564 52.037 -0.934 0.000 0.606 190 A CB -0.273 18.455 19.000 -0.453 0.000 1.382 190 A HN 1.318 nan 8.150 nan 0.000 0.457 191 S N -1.695 113.737 115.700 -0.446 0.000 6.368 191 S HA 0.183 4.649 4.470 -0.007 0.000 0.099 191 S C 0.687 175.213 174.600 -0.124 0.000 1.212 191 S CA 1.316 59.365 58.200 -0.252 0.000 1.376 191 S CB -0.690 62.378 63.200 -0.220 0.000 1.894 191 S HN 1.853 nan 8.310 nan 0.000 0.547 192 T N 0.000 114.487 114.554 -0.112 0.000 3.816 192 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 192 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 192 T CB 0.000 68.832 68.868 -0.059 0.000 0.612 192 T HN 0.000 nan 8.240 nan 0.000 0.658