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 2fug_1_F DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DAXXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.439 176.600 -0.268 0.000 1.382 15 E CA 0.000 56.265 56.400 -0.225 0.000 0.976 15 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 16 R N 2.033 122.315 120.500 -0.364 0.000 2.401 16 R HA -0.251 4.089 4.340 -0.000 0.000 0.210 16 R C 0.495 176.923 176.300 0.214 0.000 1.054 16 R CA 2.696 58.711 56.100 -0.142 0.000 0.789 16 R CB -0.770 29.514 30.300 -0.027 0.000 0.869 16 R HN 0.769 nan 8.270 nan 0.000 0.406 17 E N 0.286 120.557 120.200 0.118 0.000 2.461 17 E HA 0.084 4.434 4.350 -0.000 0.000 0.196 17 E C 0.533 177.193 176.600 0.101 0.000 1.129 17 E CA 0.125 56.597 56.400 0.120 0.000 0.902 17 E CB -0.220 29.522 29.700 0.071 0.000 0.963 17 E HN 0.432 nan 8.360 nan 0.000 0.503 18 G N 0.504 109.374 108.800 0.115 0.000 2.539 18 G HA2 0.105 4.065 3.960 -0.000 0.000 0.258 18 G HA3 0.105 4.065 3.960 -0.000 0.000 0.258 18 G C 0.839 175.799 174.900 0.101 0.000 1.202 18 G CA -0.604 44.548 45.100 0.088 0.000 0.851 18 G HN 0.110 nan 8.290 nan 0.000 0.556 19 I N 0.540 121.148 120.570 0.065 0.000 2.335 19 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 19 I C 2.554 178.706 176.117 0.059 0.000 1.129 19 I CA 0.550 61.881 61.300 0.051 0.000 1.402 19 I CB -0.162 37.856 38.000 0.030 0.000 1.069 19 I HN 0.373 nan 8.210 nan 0.000 0.424 20 L N 0.532 121.802 121.223 0.078 0.000 1.948 20 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 20 L C 2.323 179.271 176.870 0.130 0.000 1.074 20 L CA 1.983 56.875 54.840 0.087 0.000 0.753 20 L CB -1.029 41.085 42.059 0.092 0.000 0.888 20 L HN 0.107 nan 8.230 nan 0.000 0.432 21 F N -0.092 119.862 119.950 0.007 0.000 2.126 21 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 21 F C 2.367 178.176 175.800 0.016 0.000 1.096 21 F CA 2.119 60.125 58.000 0.011 0.000 1.255 21 F CB -0.783 38.224 39.000 0.011 0.000 0.997 21 F HN 0.140 nan 8.300 nan 0.000 0.479 22 T N -0.782 113.826 114.554 0.090 0.000 2.614 22 T HA -0.195 4.155 4.350 -0.000 0.000 0.263 22 T C 1.834 176.502 174.700 -0.054 0.000 1.055 22 T CA 2.367 64.466 62.100 -0.002 0.000 1.162 22 T CB -0.779 68.123 68.868 0.056 0.000 0.863 22 T HN 0.229 nan 8.240 nan 0.000 0.414 23 T N 2.104 116.645 114.554 -0.021 0.000 2.918 23 T HA -0.036 4.314 4.350 -0.000 0.000 0.271 23 T C 1.708 176.370 174.700 -0.062 0.000 1.104 23 T CA 0.511 62.590 62.100 -0.034 0.000 1.114 23 T CB -0.319 68.535 68.868 -0.023 0.000 0.855 23 T HN 0.032 nan 8.240 nan 0.000 0.518 24 L N 1.532 122.697 121.223 -0.096 0.000 2.013 24 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 24 L C 2.686 179.467 176.870 -0.147 0.000 1.081 24 L CA 1.791 56.558 54.840 -0.121 0.000 0.751 24 L CB -0.653 41.314 42.059 -0.153 0.000 0.901 24 L HN 0.352 nan 8.230 nan 0.000 0.440 25 E N 0.076 120.119 120.200 -0.262 0.000 2.130 25 E HA -0.354 3.996 4.350 -0.000 0.000 0.196 25 E C 1.900 178.456 176.600 -0.074 0.000 0.998 25 E CA 1.754 58.029 56.400 -0.207 0.000 0.806 25 E CB -0.547 28.969 29.700 -0.307 0.000 0.738 25 E HN 0.522 nan 8.360 nan 0.000 0.459 26 K N 1.011 121.379 120.400 -0.053 0.000 2.148 26 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 26 K C 1.962 178.592 176.600 0.050 0.000 1.050 26 K CA 1.230 57.527 56.287 0.017 0.000 0.942 26 K CB -0.294 32.216 32.500 0.016 0.000 0.724 26 K HN 0.249 nan 8.250 nan 0.000 0.446 27 L N 0.342 121.565 121.223 -0.000 0.000 2.131 27 L HA 0.038 4.378 4.340 -0.000 0.000 0.206 27 L C 2.062 178.973 176.870 0.068 0.000 1.087 27 L CA 0.906 55.744 54.840 -0.004 0.000 0.767 27 L CB -0.132 41.891 42.059 -0.060 0.000 0.917 27 L HN 0.106 nan 8.230 nan 0.000 0.441 28 V N -0.185 119.750 119.914 0.034 0.000 2.237 28 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 28 V C 2.736 178.890 176.094 0.100 0.000 1.046 28 V CA 1.766 64.095 62.300 0.049 0.000 1.007 28 V CB -1.276 30.548 31.823 0.001 0.000 0.638 28 V HN 0.551 nan 8.190 nan 0.000 0.445 29 A N 0.156 123.034 122.820 0.097 0.000 1.892 29 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 29 A C 2.152 179.816 177.584 0.134 0.000 1.188 29 A CA 2.226 54.331 52.037 0.113 0.000 0.631 29 A CB -1.022 18.040 19.000 0.102 0.000 0.822 29 A HN 0.807 nan 8.150 nan 0.000 0.447 30 W N 1.070 122.358 121.300 -0.021 0.000 2.325 30 W HA -0.163 4.497 4.660 -0.000 0.000 0.299 30 W C 1.852 178.351 176.519 -0.032 0.000 1.215 30 W CA 1.984 59.310 57.345 -0.032 0.000 1.244 30 W CB -0.975 28.468 29.460 -0.028 0.000 1.140 30 W HN 0.293 nan 8.180 nan 0.000 0.523 31 G N 0.914 109.910 108.800 0.325 0.000 2.524 31 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.215 31 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.215 31 G C 1.697 176.627 174.900 0.049 0.000 1.239 31 G CA 1.099 46.321 45.100 0.203 0.000 0.798 31 G HN 0.258 nan 8.290 nan 0.000 0.557 32 R N 0.445 120.979 120.500 0.057 0.000 2.371 32 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 32 R C 2.705 178.972 176.300 -0.056 0.000 1.132 32 R CA 1.030 57.157 56.100 0.045 0.000 1.027 32 R CB -0.179 30.204 30.300 0.138 0.000 0.848 32 R HN 0.435 nan 8.270 nan 0.000 0.479 33 S N 0.290 115.915 115.700 -0.126 0.000 2.382 33 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 33 S C 1.100 175.548 174.600 -0.254 0.000 1.027 33 S CA 1.566 59.610 58.200 -0.260 0.000 0.991 33 S CB 0.018 62.997 63.200 -0.369 0.000 0.823 33 S HN 0.437 nan 8.310 nan 0.000 0.469 34 N N 0.570 119.147 118.700 -0.204 0.000 2.236 34 N HA 0.155 4.895 4.740 -0.000 0.000 0.196 34 N C 0.714 176.176 175.510 -0.080 0.000 1.114 34 N CA 0.607 53.565 53.050 -0.153 0.000 0.859 34 N CB 0.558 38.948 38.487 -0.161 0.000 0.982 34 N HN 0.448 nan 8.380 nan 0.000 0.493 35 S N 0.266 115.929 115.700 -0.060 0.000 2.602 35 S HA 0.248 4.718 4.470 -0.000 0.000 0.246 35 S C 0.039 174.650 174.600 0.019 0.000 1.009 35 S CA -0.543 57.630 58.200 -0.045 0.000 1.052 35 S CB -0.749 62.429 63.200 -0.037 0.000 0.778 35 S HN 0.099 nan 8.310 nan 0.000 0.455 36 L N 1.997 123.242 121.223 0.038 0.000 2.319 36 L HA 0.350 4.690 4.340 -0.000 0.000 0.280 36 L C -0.136 176.934 176.870 0.334 0.000 1.099 36 L CA -0.406 54.500 54.840 0.110 0.000 0.828 36 L CB 0.571 42.610 42.059 -0.033 0.000 1.150 36 L HN 0.571 nan 8.230 nan 0.000 0.442 37 W N 6.638 127.958 121.300 0.032 0.000 2.351 37 W HA 0.296 4.956 4.660 -0.000 0.000 0.320 37 W C -2.199 174.345 176.519 0.041 0.000 0.947 37 W CA -2.142 55.221 57.345 0.030 0.000 1.565 37 W CB 1.645 31.126 29.460 0.035 0.000 1.409 37 W HN 0.304 nan 8.180 nan 0.000 0.399 38 P HA -0.083 nan 4.420 nan 0.000 0.258 38 P C -0.357 176.796 177.300 -0.246 0.000 1.187 38 P CA 0.775 63.801 63.100 -0.123 0.000 0.767 38 P CB 0.734 32.348 31.700 -0.142 0.000 0.770 39 A N 3.132 125.892 122.820 -0.100 0.000 3.064 39 A HA 0.320 4.640 4.320 -0.000 0.000 0.339 39 A C 0.524 178.108 177.584 -0.001 0.000 1.078 39 A CA -0.426 51.556 52.037 -0.092 0.000 0.869 39 A CB -0.382 18.598 19.000 -0.035 0.000 1.067 39 A HN 0.413 nan 8.150 nan 0.000 0.480 40 T N 0.233 114.777 114.554 -0.015 0.000 2.923 40 T HA 0.132 4.482 4.350 -0.000 0.000 0.304 40 T C -0.344 174.449 174.700 0.156 0.000 1.044 40 T CA 0.904 63.033 62.100 0.049 0.000 1.141 40 T CB -0.252 68.617 68.868 0.001 0.000 1.023 40 T HN 0.757 nan 8.240 nan 0.000 0.533 41 F N 5.461 125.403 119.950 -0.013 0.000 2.584 41 F HA 0.568 5.095 4.527 -0.000 0.000 0.328 41 F C 0.357 176.153 175.800 -0.007 0.000 1.407 41 F CA -1.282 56.716 58.000 -0.004 0.000 1.145 41 F CB 0.045 39.053 39.000 0.014 0.000 1.440 41 F HN 0.729 nan 8.300 nan 0.000 0.580 42 G N 2.016 110.740 108.800 -0.127 0.000 2.539 42 G HA2 0.430 4.390 3.960 -0.000 0.000 0.258 42 G HA3 0.430 4.390 3.960 -0.000 0.000 0.258 42 G C 0.136 174.846 174.900 -0.317 0.000 1.202 42 G CA -0.397 44.577 45.100 -0.210 0.000 0.851 42 G HN 0.508 nan 8.290 nan 0.000 0.556 43 L N 0.368 121.435 121.223 -0.259 0.000 3.776 43 L HA 0.427 4.767 4.340 -0.000 0.000 0.190 43 L C 1.991 178.773 176.870 -0.146 0.000 1.238 43 L CA 0.142 54.841 54.840 -0.236 0.000 1.153 43 L CB -0.793 41.105 42.059 -0.267 0.000 1.662 43 L HN 0.594 nan 8.230 nan 0.000 0.759 44 A N 0.128 122.871 122.820 -0.128 0.000 3.155 44 A HA 0.034 4.354 4.320 -0.000 0.000 0.170 44 A C 2.000 179.546 177.584 -0.064 0.000 2.084 44 A CA 0.640 52.621 52.037 -0.094 0.000 1.019 44 A CB -0.933 18.006 19.000 -0.101 0.000 1.912 44 A HN 0.615 nan 8.150 nan 0.000 0.816 45 C N -1.155 118.120 119.300 -0.042 0.000 2.391 45 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 45 C C 2.719 177.696 174.990 -0.022 0.000 1.217 45 C CA 0.464 59.469 59.018 -0.022 0.000 1.766 45 C CB -2.324 25.416 27.740 -0.001 0.000 2.046 45 C HN 0.663 nan 8.230 nan 0.000 0.475 46 C N 1.547 120.832 119.300 -0.024 0.000 2.401 46 C HA -0.103 4.357 4.460 -0.000 0.000 0.276 46 C C 3.352 178.323 174.990 -0.032 0.000 1.233 46 C CA 1.479 60.484 59.018 -0.022 0.000 1.753 46 C CB -1.610 26.115 27.740 -0.024 0.000 2.029 46 C HN 0.742 nan 8.230 nan 0.000 0.478 47 A N 0.068 122.858 122.820 -0.049 0.000 1.971 47 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 47 A C 1.789 179.352 177.584 -0.034 0.000 1.182 47 A CA 2.263 54.269 52.037 -0.051 0.000 0.649 47 A CB -0.492 18.469 19.000 -0.065 0.000 0.818 47 A HN 0.542 nan 8.150 nan 0.000 0.458 48 I N -1.079 119.474 120.570 -0.028 0.000 2.400 48 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 48 I C 2.165 178.272 176.117 -0.016 0.000 1.109 48 I CA 1.543 62.831 61.300 -0.021 0.000 1.425 48 I CB -0.446 37.544 38.000 -0.018 0.000 1.094 48 I HN 0.332 nan 8.210 nan 0.000 0.425 49 E N 0.721 120.913 120.200 -0.014 0.000 2.427 49 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 49 E C 1.985 178.580 176.600 -0.010 0.000 1.028 49 E CA 0.710 57.104 56.400 -0.010 0.000 0.864 49 E CB -0.248 29.448 29.700 -0.006 0.000 0.813 49 E HN 0.544 nan 8.360 nan 0.000 0.514 50 M N -2.179 117.413 119.600 -0.014 0.000 2.502 50 M HA 0.269 4.749 4.480 -0.000 0.000 0.243 50 M C 1.347 177.637 176.300 -0.018 0.000 1.130 50 M CA 0.932 56.224 55.300 -0.013 0.000 1.055 50 M CB 0.195 32.786 32.600 -0.014 0.000 1.457 50 M HN -0.057 nan 8.290 nan 0.000 0.488 51 M N 0.385 119.974 119.600 -0.019 0.000 2.558 51 M HA 0.230 4.710 4.480 -0.000 0.000 0.255 51 M C 1.533 177.822 176.300 -0.017 0.000 1.113 51 M CA 0.656 55.944 55.300 -0.021 0.000 1.097 51 M CB -0.060 32.528 32.600 -0.019 0.000 1.426 51 M HN 0.556 nan 8.290 nan 0.000 0.488 52 A N -0.630 122.182 122.820 -0.013 0.000 2.327 52 A HA 0.141 4.461 4.320 -0.000 0.000 0.228 52 A C 1.475 179.054 177.584 -0.010 0.000 1.275 52 A CA 0.377 52.408 52.037 -0.010 0.000 0.875 52 A CB -0.297 18.699 19.000 -0.008 0.000 0.925 52 A HN 0.330 nan 8.150 nan 0.000 0.493 53 S N -0.796 114.896 115.700 -0.013 0.000 2.559 53 S HA 0.049 4.519 4.470 -0.000 0.000 0.226 53 S C 0.550 175.138 174.600 -0.019 0.000 1.000 53 S CA 0.067 58.259 58.200 -0.013 0.000 0.948 53 S CB 0.395 63.587 63.200 -0.013 0.000 0.870 53 S HN 0.450 nan 8.310 nan 0.000 0.497 54 T N 2.843 117.384 114.554 -0.022 0.000 3.389 54 T HA 0.231 4.581 4.350 -0.000 0.000 0.238 54 T C -0.721 173.970 174.700 -0.016 0.000 1.178 54 T CA -0.237 61.847 62.100 -0.027 0.000 1.117 54 T CB -0.350 68.498 68.868 -0.034 0.000 1.177 54 T HN 0.105 nan 8.240 nan 0.000 0.653 55 D N 1.910 122.305 120.400 -0.009 0.000 2.443 55 D HA 0.560 5.200 4.640 -0.000 0.000 0.221 55 D C 0.040 176.342 176.300 0.003 0.000 1.097 55 D CA -0.193 53.806 54.000 -0.003 0.000 0.865 55 D CB 0.481 41.281 40.800 -0.001 0.000 1.034 55 D HN 0.447 nan 8.370 nan 0.000 0.511 75 A N 1.197 124.135 122.820 0.197 0.000 2.449 75 A HA 0.769 5.089 4.320 -0.000 0.000 0.302 75 A C -1.497 176.185 177.584 0.163 0.000 1.048 75 A CA -0.377 51.815 52.037 0.257 0.000 0.708 75 A CB 1.398 20.486 19.000 0.146 0.000 1.274 75 A HN 0.648 nan 8.150 nan 0.000 0.410 76 D N -0.385 120.151 120.400 0.226 0.000 2.592 76 D HA 0.501 5.141 4.640 -0.000 0.000 0.263 76 D C -0.355 176.104 176.300 0.265 0.000 1.132 76 D CA -0.568 53.559 54.000 0.211 0.000 0.996 76 D CB 1.099 42.067 40.800 0.280 0.000 1.442 76 D HN 1.102 nan 8.370 nan 0.000 0.486 77 V N -0.541 119.583 119.914 0.351 0.000 5.775 77 V HA -0.235 3.885 4.120 -0.000 0.000 0.276 77 V C 0.076 176.289 176.094 0.199 0.000 0.650 77 V CA 1.081 63.582 62.300 0.335 0.000 0.954 77 V CB -2.126 29.853 31.823 0.259 0.000 1.077 77 V HN 0.789 nan 8.190 nan 0.000 0.455 78 M N 3.556 123.276 119.600 0.201 0.000 2.144 78 M HA 0.741 5.221 4.480 -0.000 0.000 0.356 78 M C -0.516 175.877 176.300 0.155 0.000 1.217 78 M CA 0.226 55.621 55.300 0.159 0.000 1.087 78 M CB 1.248 33.950 32.600 0.170 0.000 1.609 78 M HN 0.242 nan 8.290 nan 0.000 0.467 79 I N 4.674 125.321 120.570 0.129 0.000 2.304 79 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 79 I C -0.743 175.452 176.117 0.129 0.000 1.018 79 I CA -1.022 60.339 61.300 0.102 0.000 1.260 79 I CB 1.437 39.470 38.000 0.055 0.000 1.390 79 I HN 0.564 nan 8.210 nan 0.000 0.475 80 V N 6.508 126.485 119.914 0.105 0.000 2.353 80 V HA 0.409 4.529 4.120 -0.000 0.000 0.264 80 V C 0.572 176.665 176.094 -0.001 0.000 1.049 80 V CA -0.394 61.950 62.300 0.075 0.000 0.896 80 V CB 0.878 32.748 31.823 0.078 0.000 1.025 80 V HN 0.829 nan 8.190 nan 0.000 0.475 81 A N 4.373 127.158 122.820 -0.058 0.000 2.664 81 A HA 0.896 5.216 4.320 -0.000 0.000 0.338 81 A C 0.412 177.938 177.584 -0.096 0.000 1.280 81 A CA 0.234 52.238 52.037 -0.054 0.000 0.809 81 A CB 0.391 19.369 19.000 -0.037 0.000 1.114 81 A HN 1.432 nan 8.150 nan 0.000 0.479 82 G N 1.265 110.017 108.800 -0.081 0.000 2.369 82 G HA2 0.276 4.236 3.960 -0.000 0.000 0.293 82 G HA3 0.276 4.236 3.960 -0.000 0.000 0.293 82 G C -1.156 173.686 174.900 -0.095 0.000 1.301 82 G CA -1.259 43.782 45.100 -0.098 0.000 0.913 82 G HN 0.764 nan 8.290 nan 0.000 0.540 83 R N 0.644 121.074 120.500 -0.118 0.000 2.343 83 R HA 0.245 4.585 4.340 -0.000 0.000 0.326 83 R C -0.107 176.109 176.300 -0.139 0.000 1.055 83 R CA -0.559 55.461 56.100 -0.133 0.000 0.961 83 R CB 0.961 31.119 30.300 -0.236 0.000 0.978 83 R HN 0.347 nan 8.270 nan 0.000 0.443 84 L N 3.701 124.866 121.223 -0.097 0.000 2.401 84 L HA 0.065 4.405 4.340 -0.000 0.000 0.283 84 L C 0.315 177.136 176.870 -0.082 0.000 1.151 84 L CA 0.442 55.233 54.840 -0.082 0.000 0.942 84 L CB 0.608 42.646 42.059 -0.034 0.000 1.283 84 L HN 0.704 nan 8.230 nan 0.000 0.442 85 S N 3.580 119.219 115.700 -0.102 0.000 2.576 85 S HA 0.027 4.497 4.470 -0.000 0.000 0.272 85 S C 1.339 175.902 174.600 -0.062 0.000 1.352 85 S CA 0.024 58.160 58.200 -0.106 0.000 1.021 85 S CB 0.776 63.912 63.200 -0.106 0.000 0.887 85 S HN 0.731 nan 8.310 nan 0.000 0.542 86 K N 1.666 122.028 120.400 -0.064 0.000 2.217 86 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 86 K C 2.036 178.630 176.600 -0.009 0.000 1.051 86 K CA 0.857 57.127 56.287 -0.029 0.000 0.952 86 K CB -0.076 32.410 32.500 -0.024 0.000 0.736 86 K HN 0.573 nan 8.250 nan 0.000 0.453 87 K N 0.507 120.899 120.400 -0.014 0.000 2.155 87 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 87 K C 2.009 178.618 176.600 0.015 0.000 1.052 87 K CA 0.867 57.155 56.287 0.002 0.000 0.948 87 K CB 0.088 32.586 32.500 -0.004 0.000 0.728 87 K HN -0.050 nan 8.250 nan 0.000 0.448 88 M N 0.457 120.064 119.600 0.011 0.000 2.334 88 M HA 0.102 4.582 4.480 -0.000 0.000 0.266 88 M C 1.657 178.004 176.300 0.077 0.000 1.082 88 M CA 1.059 56.387 55.300 0.047 0.000 1.141 88 M CB -0.144 32.468 32.600 0.019 0.000 1.380 88 M HN 0.180 nan 8.290 nan 0.000 0.440 89 A N 2.006 124.853 122.820 0.044 0.000 1.870 89 A HA -0.233 4.086 4.320 -0.000 0.000 0.219 89 A C -0.202 177.415 177.584 0.055 0.000 1.286 89 A CA 2.588 54.653 52.037 0.046 0.000 0.682 89 A CB -2.693 16.317 19.000 0.018 0.000 0.844 89 A HN 0.498 nan 8.150 nan 0.000 0.460 90 P HA -0.151 nan 4.420 nan 0.000 0.217 90 P C 1.599 178.927 177.300 0.047 0.000 1.148 90 P CA 1.966 65.090 63.100 0.039 0.000 0.834 90 P CB -0.312 31.407 31.700 0.031 0.000 0.783 91 V N 0.401 120.353 119.914 0.063 0.000 2.244 91 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 91 V C 2.970 179.081 176.094 0.028 0.000 1.042 91 V CA 2.236 64.571 62.300 0.059 0.000 1.006 91 V CB -1.135 30.748 31.823 0.100 0.000 0.641 91 V HN 0.055 nan 8.190 nan 0.000 0.446 92 M N -0.049 119.609 119.600 0.098 0.000 2.106 92 M HA -0.279 4.201 4.480 -0.000 0.000 0.259 92 M C 2.278 178.584 176.300 0.010 0.000 1.068 92 M CA 2.318 57.621 55.300 0.005 0.000 1.100 92 M CB -0.206 32.598 32.600 0.340 0.000 1.351 92 M HN 0.289 nan 8.290 nan 0.000 0.404 93 R N 0.696 121.230 120.500 0.056 0.000 2.113 93 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 93 R C 1.930 178.313 176.300 0.138 0.000 1.129 93 R CA 2.531 58.690 56.100 0.099 0.000 0.915 93 R CB -0.995 29.344 30.300 0.066 0.000 0.837 93 R HN 0.416 nan 8.270 nan 0.000 0.430 94 R N -0.430 120.110 120.500 0.068 0.000 2.154 94 R HA -0.120 4.220 4.340 -0.000 0.000 0.248 94 R C 2.117 178.420 176.300 0.005 0.000 1.155 94 R CA 1.612 57.735 56.100 0.038 0.000 0.979 94 R CB -0.490 29.818 30.300 0.013 0.000 0.869 94 R HN 0.176 nan 8.270 nan 0.000 0.452 95 V N -1.040 118.853 119.914 -0.035 0.000 2.871 95 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 95 V C 1.602 177.677 176.094 -0.032 0.000 1.082 95 V CA 1.081 63.318 62.300 -0.104 0.000 1.105 95 V CB -0.365 31.277 31.823 -0.303 0.000 0.713 95 V HN 0.454 nan 8.190 nan 0.000 0.473 96 W N 1.327 122.544 121.300 -0.138 0.000 2.501 96 W HA -0.016 4.644 4.660 -0.000 0.000 0.309 96 W C 2.308 178.781 176.519 -0.077 0.000 1.165 96 W CA 1.287 58.572 57.345 -0.100 0.000 1.381 96 W CB -0.112 29.303 29.460 -0.075 0.000 1.142 96 W HN 0.206 nan 8.180 nan 0.000 0.509 97 E N -0.119 120.088 120.200 0.012 0.000 2.147 97 E HA -0.343 4.007 4.350 -0.000 0.000 0.199 97 E C 1.345 177.794 176.600 -0.253 0.000 1.005 97 E CA 1.350 57.638 56.400 -0.188 0.000 0.810 97 E CB -0.425 29.281 29.700 0.011 0.000 0.736 97 E HN 0.321 nan 8.360 nan 0.000 0.460 98 Q N 0.392 120.096 119.800 -0.160 0.000 2.639 98 Q HA 0.103 4.443 4.340 -0.000 0.000 0.301 98 Q C -0.580 175.318 176.000 -0.170 0.000 1.029 98 Q CA -0.051 55.668 55.803 -0.140 0.000 0.936 98 Q CB 0.027 28.715 28.738 -0.085 0.000 1.354 98 Q HN 0.108 nan 8.270 nan 0.000 0.417 99 M N 1.027 120.467 119.600 -0.267 0.000 2.658 99 M HA 0.512 4.992 4.480 -0.000 0.000 0.295 99 M C -2.446 173.698 176.300 -0.261 0.000 1.248 99 M CA -2.242 52.909 55.300 -0.248 0.000 0.843 99 M CB 2.189 34.600 32.600 -0.315 0.000 1.749 99 M HN 0.033 nan 8.290 nan 0.000 0.464 100 P HA 0.018 nan 4.420 nan 0.000 0.276 100 P C -0.095 177.064 177.300 -0.234 0.000 1.235 100 P CA 0.181 63.180 63.100 -0.167 0.000 0.772 100 P CB 0.775 32.416 31.700 -0.098 0.000 0.871 101 D N 3.410 123.669 120.400 -0.235 0.000 2.191 101 D HA -0.162 4.478 4.640 -0.000 0.000 0.190 101 D C -1.104 174.999 176.300 -0.329 0.000 1.007 101 D CA 1.531 55.367 54.000 -0.273 0.000 0.865 101 D CB -1.206 39.480 40.800 -0.191 0.000 0.929 101 D HN 0.346 nan 8.370 nan 0.000 0.447 102 P HA 0.084 nan 4.420 nan 0.000 0.249 102 P C -0.717 176.173 177.300 -0.684 0.000 1.737 102 P CA 0.308 63.145 63.100 -0.439 0.000 1.128 102 P CB -0.075 31.523 31.700 -0.171 0.000 1.942 103 K N 0.139 120.004 120.400 -0.890 0.000 2.349 103 K HA 0.653 4.973 4.320 -0.000 0.000 0.243 103 K C -1.035 175.068 176.600 -0.828 0.000 1.058 103 K CA -1.004 54.914 56.287 -0.615 0.000 0.871 103 K CB 2.093 34.420 32.500 -0.288 0.000 1.337 103 K HN 0.101 nan 8.250 nan 0.000 0.469 104 W N -0.425 120.941 121.300 0.111 0.000 3.042 104 W HA 0.499 5.159 4.660 -0.000 0.000 0.342 104 W C -1.459 175.142 176.519 0.136 0.000 1.240 104 W CA -0.839 56.576 57.345 0.115 0.000 1.166 104 W CB 2.080 31.573 29.460 0.055 0.000 1.469 104 W HN 0.258 nan 8.180 nan 0.000 0.579 105 V N 2.755 122.856 119.914 0.311 0.000 2.623 105 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 105 V C -0.509 175.619 176.094 0.057 0.000 1.054 105 V CA -0.674 61.718 62.300 0.153 0.000 0.882 105 V CB 2.195 34.043 31.823 0.042 0.000 1.002 105 V HN 0.337 nan 8.190 nan 0.000 0.424 106 I N 3.624 124.220 120.570 0.043 0.000 2.465 106 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 106 I C 0.151 176.259 176.117 -0.014 0.000 1.014 106 I CA -0.402 60.893 61.300 -0.008 0.000 1.093 106 I CB 2.423 40.434 38.000 0.019 0.000 1.267 106 I HN 0.716 nan 8.210 nan 0.000 0.431 107 S N 6.671 122.342 115.700 -0.050 0.000 2.422 107 S HA 0.495 4.965 4.470 -0.000 0.000 0.308 107 S C -0.480 174.153 174.600 0.056 0.000 1.097 107 S CA -0.770 57.435 58.200 0.009 0.000 1.099 107 S CB 1.149 64.371 63.200 0.038 0.000 0.976 107 S HN 0.564 nan 8.310 nan 0.000 0.471 108 M N 5.425 125.051 119.600 0.043 0.000 2.162 108 M HA 0.530 5.010 4.480 -0.000 0.000 0.356 108 M C 0.763 177.091 176.300 0.047 0.000 1.303 108 M CA 1.373 56.697 55.300 0.040 0.000 1.116 108 M CB -0.418 32.193 32.600 0.019 0.000 1.632 108 M HN 1.306 nan 8.290 nan 0.000 0.469 109 G N 3.571 112.403 108.800 0.054 0.000 2.914 109 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.254 109 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.254 109 G C 0.461 175.397 174.900 0.061 0.000 1.449 109 G CA 0.026 45.156 45.100 0.050 0.000 0.925 109 G HN 1.530 nan 8.290 nan 0.000 0.555 110 A N -0.415 122.436 122.820 0.050 0.000 1.953 110 A HA -0.189 4.131 4.320 -0.000 0.000 0.212 110 A C 2.902 180.530 177.584 0.072 0.000 1.250 110 A CA 3.809 55.877 52.037 0.051 0.000 0.726 110 A CB -1.414 17.608 19.000 0.036 0.000 0.837 110 A HN 1.990 nan 8.150 nan 0.000 0.481 111 C N -1.542 117.818 119.300 0.101 0.000 2.315 111 C HA -0.297 4.163 4.460 -0.000 0.000 0.256 111 C C 3.247 178.277 174.990 0.067 0.000 1.076 111 C CA 2.123 61.209 59.018 0.112 0.000 1.845 111 C CB -1.824 25.969 27.740 0.090 0.000 2.066 111 C HN 0.800 nan 8.230 nan 0.000 0.423 112 A N -0.242 122.609 122.820 0.052 0.000 1.835 112 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 112 A C 2.150 179.794 177.584 0.099 0.000 1.199 112 A CA 2.589 54.656 52.037 0.051 0.000 0.615 112 A CB -1.081 17.943 19.000 0.040 0.000 0.838 112 A HN 0.641 nan 8.150 nan 0.000 0.444 113 S N 0.187 115.971 115.700 0.140 0.000 2.462 113 S HA -0.084 4.386 4.470 -0.000 0.000 0.219 113 S C 1.484 176.154 174.600 0.117 0.000 1.048 113 S CA 1.388 59.723 58.200 0.225 0.000 1.119 113 S CB -0.754 62.559 63.200 0.189 0.000 1.100 113 S HN 0.906 nan 8.310 nan 0.000 0.411 114 S N 0.351 116.078 115.700 0.045 0.000 2.738 114 S HA 0.597 5.067 4.470 -0.000 0.000 0.284 114 S C 1.073 175.696 174.600 0.038 0.000 1.146 114 S CA -0.334 57.872 58.200 0.010 0.000 0.997 114 S CB 0.980 64.166 63.200 -0.024 0.000 1.081 114 S HN 0.469 nan 8.310 nan 0.000 0.553 115 G N -0.346 108.472 108.800 0.031 0.000 3.028 115 G HA2 0.412 4.372 3.960 -0.000 0.000 0.205 115 G HA3 0.412 4.372 3.960 -0.000 0.000 0.205 115 G C 1.015 175.972 174.900 0.095 0.000 1.182 115 G CA 0.085 45.219 45.100 0.057 0.000 0.860 115 G HN 1.531 nan 8.290 nan 0.000 0.507 116 G N 0.629 109.474 108.800 0.075 0.000 2.574 116 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.282 116 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.282 116 G C 1.009 175.862 174.900 -0.077 0.000 1.257 116 G CA 0.760 45.902 45.100 0.070 0.000 0.956 116 G HN 1.131 nan 8.290 nan 0.000 0.560 117 M N -1.138 118.258 119.600 -0.340 0.000 2.560 117 M HA 0.674 5.154 4.480 -0.000 0.000 0.297 117 M C -0.535 175.348 176.300 -0.696 0.000 1.201 117 M CA 0.091 55.087 55.300 -0.506 0.000 0.973 117 M CB 0.121 32.355 32.600 -0.611 0.000 1.401 117 M HN 0.248 nan 8.290 nan 0.000 0.497 118 F N 0.862 120.799 119.950 -0.022 0.000 2.552 118 F HA 0.444 4.971 4.527 -0.000 0.000 0.369 118 F C -0.646 175.139 175.800 -0.025 0.000 1.112 118 F CA -0.927 57.058 58.000 -0.026 0.000 1.129 118 F CB 0.443 39.416 39.000 -0.045 0.000 1.360 118 F HN 0.115 nan 8.300 nan 0.000 0.473 119 N N 4.709 123.471 118.700 0.103 0.000 2.521 119 N HA 0.292 5.032 4.740 -0.000 0.000 0.236 119 N C -0.904 174.664 175.510 0.097 0.000 1.067 119 N CA -0.349 52.746 53.050 0.075 0.000 0.939 119 N CB 0.265 38.776 38.487 0.041 0.000 1.201 119 N HN 0.584 nan 8.380 nan 0.000 0.511 120 N N 0.386 119.139 118.700 0.087 0.000 3.046 120 N HA -0.016 4.724 4.740 -0.000 0.000 0.243 120 N C 0.344 175.882 175.510 0.046 0.000 1.452 120 N CA -0.647 52.471 53.050 0.114 0.000 0.882 120 N CB 0.425 38.981 38.487 0.114 0.000 1.425 120 N HN 0.222 nan 8.380 nan 0.000 0.517 121 Y N -1.192 119.123 120.300 0.025 0.000 2.298 121 Y HA 0.064 4.614 4.550 -0.000 0.000 0.287 121 Y C 2.106 178.010 175.900 0.007 0.000 1.164 121 Y CA 1.449 59.557 58.100 0.014 0.000 1.229 121 Y CB -1.127 37.340 38.460 0.010 0.000 0.977 121 Y HN 0.662 nan 8.280 nan 0.000 0.538 122 A N 1.300 123.524 122.820 -0.994 0.000 1.898 122 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 122 A C 1.166 178.554 177.584 -0.327 0.000 1.181 122 A CA 1.101 52.694 52.037 -0.739 0.000 0.620 122 A CB -0.583 17.912 19.000 -0.842 0.000 0.819 122 A HN 0.427 nan 8.150 nan 0.000 0.442 123 I N -0.437 119.995 120.570 -0.229 0.000 2.750 123 I HA 0.317 4.487 4.170 -0.000 0.000 0.308 123 I C -0.652 175.430 176.117 -0.059 0.000 1.016 123 I CA -1.135 60.086 61.300 -0.132 0.000 1.098 123 I CB 2.097 40.023 38.000 -0.123 0.000 1.279 123 I HN -0.120 nan 8.210 nan 0.000 0.454 124 V N 3.876 123.767 119.914 -0.038 0.000 2.649 124 V HA 0.041 4.161 4.120 -0.000 0.000 0.292 124 V C 0.930 177.029 176.094 0.009 0.000 1.055 124 V CA -0.434 61.860 62.300 -0.010 0.000 1.023 124 V CB 1.121 32.939 31.823 -0.008 0.000 0.992 124 V HN 0.735 nan 8.190 nan 0.000 0.480 125 Q N 2.006 121.816 119.800 0.017 0.000 2.230 125 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 125 Q C 0.614 176.633 176.000 0.032 0.000 0.963 125 Q CA 0.889 56.707 55.803 0.025 0.000 0.866 125 Q CB -0.080 28.670 28.738 0.021 0.000 0.931 125 Q HN 0.765 nan 8.270 nan 0.000 0.452 126 N N -0.848 117.873 118.700 0.036 0.000 2.697 126 N HA 0.023 4.763 4.740 -0.000 0.000 0.271 126 N C 0.395 175.938 175.510 0.054 0.000 1.149 126 N CA -0.031 53.057 53.050 0.064 0.000 0.939 126 N CB 1.269 39.800 38.487 0.072 0.000 1.534 126 N HN -0.282 nan 8.380 nan 0.000 0.556 127 V N 2.041 121.989 119.914 0.056 0.000 2.527 127 V HA -0.246 3.874 4.120 -0.000 0.000 0.255 127 V C 1.636 177.713 176.094 -0.028 0.000 1.081 127 V CA 2.163 64.470 62.300 0.011 0.000 1.092 127 V CB -0.467 31.363 31.823 0.013 0.000 0.673 127 V HN 0.687 nan 8.190 nan 0.000 0.470 128 D N -0.316 120.097 120.400 0.021 0.000 2.403 128 D HA -0.092 4.548 4.640 -0.000 0.000 0.227 128 D C 1.963 178.243 176.300 -0.033 0.000 0.995 128 D CA 0.864 54.858 54.000 -0.011 0.000 0.928 128 D CB -0.068 40.803 40.800 0.118 0.000 0.887 128 D HN 0.424 nan 8.370 nan 0.000 0.529 129 S N -1.331 114.353 115.700 -0.027 0.000 2.558 129 S HA 0.012 4.482 4.470 -0.000 0.000 0.217 129 S C 1.679 176.239 174.600 -0.066 0.000 0.975 129 S CA 0.596 58.778 58.200 -0.031 0.000 0.912 129 S CB 0.608 63.802 63.200 -0.009 0.000 0.776 129 S HN 0.399 nan 8.310 nan 0.000 0.526 130 V N -1.582 118.263 119.914 -0.115 0.000 3.161 130 V HA 0.455 4.575 4.120 -0.000 0.000 0.221 130 V C 0.419 176.304 176.094 -0.349 0.000 1.296 130 V CA 0.007 62.210 62.300 -0.162 0.000 1.306 130 V CB -0.115 31.641 31.823 -0.112 0.000 1.171 130 V HN 0.204 nan 8.190 nan 0.000 0.513 131 V N -0.924 118.723 119.914 -0.445 0.000 2.417 131 V HA 0.735 4.855 4.120 -0.000 0.000 0.291 131 V C -2.960 172.795 176.094 -0.565 0.000 1.024 131 V CA -2.677 59.100 62.300 -0.872 0.000 0.861 131 V CB 0.711 31.947 31.823 -0.979 0.000 0.985 131 V HN 0.263 nan 8.190 nan 0.000 0.436 132 P HA 0.149 nan 4.420 nan 0.000 0.263 132 P C -0.348 176.849 177.300 -0.172 0.000 1.195 132 P CA 0.373 63.335 63.100 -0.229 0.000 0.762 132 P CB 0.723 32.352 31.700 -0.119 0.000 0.799 133 V N 4.098 123.911 119.914 -0.169 0.000 2.539 133 V HA 0.159 4.279 4.120 -0.000 0.000 0.292 133 V C 0.939 176.923 176.094 -0.183 0.000 1.045 133 V CA 0.137 62.289 62.300 -0.247 0.000 0.945 133 V CB 1.628 33.110 31.823 -0.568 0.000 0.993 133 V HN 0.548 nan 8.190 nan 0.000 0.464 134 D N 1.804 122.147 120.400 -0.096 0.000 2.394 134 D HA 0.152 4.792 4.640 -0.000 0.000 0.226 134 D C -0.085 176.182 176.300 -0.054 0.000 0.990 134 D CA 1.026 55.034 54.000 0.013 0.000 0.902 134 D CB 1.440 42.363 40.800 0.205 0.000 1.038 134 D HN 0.340 nan 8.370 nan 0.000 0.499 135 V N 1.490 121.325 119.914 -0.132 0.000 2.612 135 V HA 0.229 4.349 4.120 -0.000 0.000 0.301 135 V C -1.332 174.697 176.094 -0.108 0.000 1.059 135 V CA -0.881 61.377 62.300 -0.070 0.000 0.886 135 V CB 1.661 33.475 31.823 -0.016 0.000 1.007 135 V HN -0.037 nan 8.190 nan 0.000 0.426 136 Y N 2.925 123.251 120.300 0.044 0.000 2.323 136 Y HA 0.641 5.191 4.550 -0.000 0.000 0.331 136 Y C 0.220 176.145 175.900 0.043 0.000 1.092 136 Y CA -0.698 57.425 58.100 0.038 0.000 1.150 136 Y CB 1.945 40.424 38.460 0.031 0.000 1.200 136 Y HN 0.417 nan 8.280 nan 0.000 0.472 137 V N 6.356 126.384 119.914 0.190 0.000 2.376 137 V HA 0.381 4.501 4.120 -0.000 0.000 0.287 137 V C -2.081 174.071 176.094 0.096 0.000 1.015 137 V CA -2.710 59.667 62.300 0.128 0.000 0.834 137 V CB 1.692 33.574 31.823 0.098 0.000 1.001 137 V HN 0.653 nan 8.190 nan 0.000 0.428 138 P HA 0.141 nan 4.420 nan 0.000 0.271 138 P C 0.374 177.685 177.300 0.018 0.000 1.601 138 P CA 0.524 63.645 63.100 0.035 0.000 0.856 138 P CB -0.235 31.475 31.700 0.017 0.000 1.820 139 G N -1.084 107.731 108.800 0.024 0.000 2.820 139 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 139 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 139 G C -1.158 173.750 174.900 0.014 0.000 1.323 139 G CA -0.587 44.521 45.100 0.012 0.000 1.055 139 G HN 0.335 nan 8.290 nan 0.000 0.520 140 C N 1.613 120.918 119.300 0.009 0.000 2.299 140 C HA 0.363 4.823 4.460 -0.000 0.000 0.344 140 C C -2.576 172.420 174.990 0.009 0.000 0.710 140 C CA -1.160 57.866 59.018 0.014 0.000 0.785 140 C CB -1.018 26.728 27.740 0.011 0.000 1.371 140 C HN 0.737 nan 8.230 nan 0.000 0.728 141 P HA 0.585 nan 4.420 nan 0.000 0.293 141 P C -2.885 174.417 177.300 0.004 0.000 1.291 141 P CA -1.122 61.983 63.100 0.008 0.000 0.867 141 P CB 1.567 33.270 31.700 0.005 0.000 1.074 142 P HA 0.150 nan 4.420 nan 0.000 0.271 142 P C 0.096 177.396 177.300 0.001 0.000 1.220 142 P CA -0.151 62.951 63.100 0.003 0.000 0.768 142 P CB 0.903 32.611 31.700 0.013 0.000 0.848 143 R N 3.961 124.458 120.500 -0.006 0.000 2.644 143 R HA -0.090 4.250 4.340 -0.000 0.000 0.265 143 R C -1.356 174.944 176.300 0.001 0.000 0.985 143 R CA -0.629 55.468 56.100 -0.006 0.000 1.097 143 R CB -0.755 29.538 30.300 -0.012 0.000 0.931 143 R HN 0.410 nan 8.270 nan 0.000 0.419 144 P HA -0.231 nan 4.420 nan 0.000 0.214 144 P C 0.542 177.850 177.300 0.013 0.000 1.169 144 P CA 1.469 64.571 63.100 0.004 0.000 0.908 144 P CB 0.163 31.863 31.700 0.000 0.000 0.791 145 E N -0.385 119.822 120.200 0.011 0.000 2.208 145 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 145 E C 2.034 178.659 176.600 0.041 0.000 1.014 145 E CA 1.735 58.149 56.400 0.023 0.000 0.819 145 E CB -1.239 28.467 29.700 0.010 0.000 0.735 145 E HN 0.227 nan 8.360 nan 0.000 0.469 146 A N 1.193 124.027 122.820 0.022 0.000 1.883 146 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 146 A C 2.121 179.755 177.584 0.083 0.000 1.186 146 A CA 1.399 53.456 52.037 0.032 0.000 0.624 146 A CB -0.672 18.334 19.000 0.010 0.000 0.822 146 A HN 0.315 nan 8.150 nan 0.000 0.444 147 L N -0.642 120.613 121.223 0.054 0.000 2.046 147 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 147 L C 2.301 179.202 176.870 0.052 0.000 1.077 147 L CA 2.053 56.923 54.840 0.049 0.000 0.747 147 L CB -0.893 41.180 42.059 0.023 0.000 0.896 147 L HN 0.341 nan 8.230 nan 0.000 0.432 148 I N -0.250 120.351 120.570 0.052 0.000 2.058 148 I HA -0.368 3.802 4.170 -0.000 0.000 0.235 148 I C 2.507 178.657 176.117 0.056 0.000 1.053 148 I CA 1.809 63.132 61.300 0.039 0.000 1.313 148 I CB -1.097 36.926 38.000 0.039 0.000 1.039 148 I HN 0.295 nan 8.210 nan 0.000 0.396 149 Y N 1.408 121.692 120.300 -0.028 0.000 2.283 149 Y HA -0.354 4.196 4.550 -0.000 0.000 0.285 149 Y C 2.282 178.162 175.900 -0.032 0.000 1.176 149 Y CA 1.458 59.539 58.100 -0.030 0.000 1.229 149 Y CB -0.456 37.991 38.460 -0.022 0.000 0.975 149 Y HN 0.187 nan 8.280 nan 0.000 0.537 150 A N -0.081 122.817 122.820 0.129 0.000 1.858 150 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 150 A C 2.381 179.923 177.584 -0.070 0.000 1.190 150 A CA 2.578 54.648 52.037 0.055 0.000 0.617 150 A CB -1.591 17.454 19.000 0.075 0.000 0.827 150 A HN 0.623 nan 8.150 nan 0.000 0.443 151 V N -2.405 117.466 119.914 -0.072 0.000 2.515 151 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 151 V C 2.282 178.266 176.094 -0.184 0.000 1.058 151 V CA 2.173 64.404 62.300 -0.115 0.000 1.064 151 V CB -1.047 30.724 31.823 -0.087 0.000 0.675 151 V HN 0.501 nan 8.190 nan 0.000 0.461 152 M N -0.262 119.211 119.600 -0.211 0.000 2.106 152 M HA -0.243 4.237 4.480 -0.000 0.000 0.259 152 M C 2.433 178.544 176.300 -0.314 0.000 1.068 152 M CA 2.541 57.679 55.300 -0.271 0.000 1.100 152 M CB -0.507 31.900 32.600 -0.321 0.000 1.351 152 M HN 0.394 nan 8.290 nan 0.000 0.404 153 Q N 0.438 120.025 119.800 -0.355 0.000 2.119 153 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 153 Q C 1.830 177.705 176.000 -0.209 0.000 0.972 153 Q CA 1.145 56.775 55.803 -0.289 0.000 0.847 153 Q CB -0.275 28.315 28.738 -0.246 0.000 0.903 153 Q HN 0.460 nan 8.270 nan 0.000 0.433 154 L N 0.180 121.279 121.223 -0.206 0.000 2.017 154 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 154 L C 2.143 178.818 176.870 -0.325 0.000 1.073 154 L CA 1.947 56.644 54.840 -0.238 0.000 0.745 154 L CB -0.781 41.138 42.059 -0.234 0.000 0.894 154 L HN 0.292 nan 8.230 nan 0.000 0.432 155 Q N -0.132 119.485 119.800 -0.306 0.000 1.985 155 Q HA -0.271 4.069 4.340 -0.000 0.000 0.207 155 Q C 2.061 177.892 176.000 -0.281 0.000 0.996 155 Q CA 2.377 57.989 55.803 -0.318 0.000 0.851 155 Q CB -0.150 28.423 28.738 -0.275 0.000 0.921 155 Q HN 0.515 nan 8.270 nan 0.000 0.418 156 K N 0.141 120.397 120.400 -0.241 0.000 2.585 156 K HA -0.153 4.167 4.320 -0.000 0.000 0.194 156 K C 1.724 178.236 176.600 -0.147 0.000 1.037 156 K CA 0.748 56.919 56.287 -0.192 0.000 0.964 156 K CB 0.047 32.433 32.500 -0.190 0.000 0.787 156 K HN 0.129 nan 8.250 nan 0.000 0.488 157 K N 0.937 121.245 120.400 -0.154 0.000 2.262 157 K HA -0.051 4.269 4.320 -0.000 0.000 0.200 157 K C 1.985 178.552 176.600 -0.055 0.000 1.058 157 K CA 0.527 56.765 56.287 -0.082 0.000 0.974 157 K CB 0.331 32.794 32.500 -0.062 0.000 0.910 157 K HN 0.031 nan 8.250 nan 0.000 0.484 158 V N 0.018 119.833 119.914 -0.164 0.000 2.469 158 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 158 V C 1.951 178.040 176.094 -0.009 0.000 1.064 158 V CA 1.523 63.758 62.300 -0.109 0.000 1.066 158 V CB -0.736 30.823 31.823 -0.440 0.000 0.667 158 V HN 0.233 nan 8.190 nan 0.000 0.461 159 R N 1.060 121.527 120.500 -0.055 0.000 2.075 159 R HA 0.227 4.567 4.340 -0.000 0.000 0.232 159 R C 2.139 178.473 176.300 0.056 0.000 1.126 159 R CA 1.350 57.455 56.100 0.009 0.000 0.963 159 R CB -0.584 29.707 30.300 -0.016 0.000 0.858 159 R HN 0.761 nan 8.270 nan 0.000 0.435 160 G N -0.006 108.821 108.800 0.044 0.000 2.195 160 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.224 160 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.224 160 G C 0.630 175.586 174.900 0.095 0.000 0.990 160 G CA 0.176 45.329 45.100 0.089 0.000 0.639 160 G HN 0.364 nan 8.290 nan 0.000 0.514 161 Q N -0.016 119.810 119.800 0.043 0.000 2.515 161 Q HA 0.420 4.760 4.340 -0.000 0.000 0.214 161 Q C 1.125 177.057 176.000 -0.112 0.000 0.971 161 Q CA 0.877 56.690 55.803 0.017 0.000 0.952 161 Q CB 0.254 29.001 28.738 0.016 0.000 0.999 161 Q HN 0.967 nan 8.270 nan 0.000 0.524 162 A N 1.025 123.777 122.820 -0.112 0.000 2.893 162 A HA 0.403 4.723 4.320 -0.000 0.000 0.333 162 A C -1.064 176.436 177.584 -0.140 0.000 1.152 162 A CA -0.810 51.093 52.037 -0.223 0.000 0.782 162 A CB -0.144 18.761 19.000 -0.158 0.000 1.108 162 A HN 0.290 nan 8.150 nan 0.000 0.469 163 Y N -0.499 119.814 120.300 0.023 0.000 2.313 163 Y HA 0.631 5.181 4.550 -0.000 0.000 0.332 163 Y C 0.534 176.451 175.900 0.030 0.000 1.071 163 Y CA -1.017 57.101 58.100 0.031 0.000 1.169 163 Y CB 0.776 39.255 38.460 0.032 0.000 1.192 163 Y HN 0.458 nan 8.280 nan 0.000 0.487 164 N N 0.659 119.438 118.700 0.132 0.000 2.559 164 N HA -0.057 4.683 4.740 -0.000 0.000 0.247 164 N C 1.126 176.698 175.510 0.104 0.000 1.063 164 N CA 0.037 53.130 53.050 0.071 0.000 0.876 164 N CB 0.433 38.926 38.487 0.012 0.000 1.608 164 N HN 0.601 nan 8.380 nan 0.000 0.467 165 E N 1.960 122.221 120.200 0.103 0.000 2.040 165 E HA 0.063 4.413 4.350 -0.000 0.000 0.205 165 E C 1.242 177.892 176.600 0.082 0.000 0.936 165 E CA 0.594 57.044 56.400 0.083 0.000 0.900 165 E CB -0.293 29.446 29.700 0.065 0.000 0.889 165 E HN -0.009 nan 8.360 nan 0.000 0.503 166 R N -0.105 120.436 120.500 0.069 0.000 2.438 166 R HA -0.170 4.170 4.340 -0.000 0.000 0.227 166 R C 0.483 176.820 176.300 0.061 0.000 1.153 166 R CA 1.020 57.154 56.100 0.055 0.000 1.059 166 R CB -0.540 29.787 30.300 0.044 0.000 0.831 166 R HN 0.505 nan 8.270 nan 0.000 0.487 167 G N -0.210 108.647 108.800 0.095 0.000 2.144 167 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 167 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 167 G C -0.361 174.581 174.900 0.069 0.000 0.988 167 G CA -0.022 45.141 45.100 0.106 0.000 0.659 167 G HN 0.468 nan 8.290 nan 0.000 0.522 168 E N 0.121 120.377 120.200 0.093 0.000 2.283 168 E HA 0.473 4.823 4.350 -0.000 0.000 0.271 168 E C 0.451 177.112 176.600 0.100 0.000 1.031 168 E CA -0.921 55.508 56.400 0.049 0.000 0.868 168 E CB 0.667 30.401 29.700 0.056 0.000 1.094 168 E HN 0.022 nan 8.360 nan 0.000 0.401 169 R N 2.194 122.692 120.500 -0.003 0.000 2.316 169 R HA 0.209 4.549 4.340 -0.000 0.000 0.314 169 R C -0.557 175.830 176.300 0.145 0.000 1.069 169 R CA -0.080 56.059 56.100 0.066 0.000 0.959 169 R CB -0.022 30.255 30.300 -0.038 0.000 0.987 169 R HN 0.442 nan 8.270 nan 0.000 0.446 170 L N 6.644 127.997 121.223 0.217 0.000 2.292 170 L HA 0.340 4.680 4.340 -0.000 0.000 0.284 170 L C -1.505 175.446 176.870 0.134 0.000 1.065 170 L CA -1.784 53.149 54.840 0.154 0.000 0.806 170 L CB 1.515 43.661 42.059 0.144 0.000 1.175 170 L HN 0.356 nan 8.230 nan 0.000 0.431 171 P HA 0.158 nan 4.420 nan 0.000 0.270 171 P C -2.504 174.885 177.300 0.149 0.000 1.223 171 P CA -1.230 61.941 63.100 0.118 0.000 0.785 171 P CB 0.510 32.271 31.700 0.102 0.000 0.923 172 P HA -0.019 nan 4.420 nan 0.000 0.226 172 P C 0.633 178.198 177.300 0.443 0.000 1.161 172 P CA 0.551 63.810 63.100 0.265 0.000 0.804 172 P CB 0.077 31.927 31.700 0.250 0.000 0.829 173 V N -3.620 116.445 119.914 0.251 0.000 3.488 173 V HA 0.875 4.995 4.120 -0.000 0.000 0.291 173 V C -0.457 175.691 176.094 0.090 0.000 1.163 173 V CA -1.277 61.083 62.300 0.100 0.000 0.971 173 V CB 0.620 32.390 31.823 -0.089 0.000 1.245 173 V HN -0.085 nan 8.190 nan 0.000 0.456 174 A N 0.051 122.881 122.820 0.016 0.000 2.605 174 A HA 1.016 5.336 4.320 -0.000 0.000 0.293 174 A C -0.051 177.575 177.584 0.071 0.000 1.216 174 A CA 0.201 52.274 52.037 0.061 0.000 0.742 174 A CB 0.056 19.099 19.000 0.071 0.000 1.170 174 A HN 2.790 nan 8.150 nan 0.000 0.443 175 A N 0.000 122.856 122.820 0.060 0.000 2.254 175 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 175 A CA 0.000 52.077 52.037 0.066 0.000 0.836 175 A CB 0.000 19.062 19.000 0.103 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486