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 2f3g_1_A DATA FIRST_RESID 19 DATA SEQUENCE TIEIIAPLSG EIVNIEDVPD VVFAEKIVGD GIAIKPTGNK MVAPVDGTIG DATA SEQUENCE KIFETNHAFS IESDSGVELF VHFGIDTVEL KGEGFKRIAE EGQRVKVGDT DATA SEQUENCE VIEFDLPLLE EKAKSTLTPV VISNMDEIKE LIKLSGSVTV GETPVIRIKK 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.706 174.700 0.010 0.000 1.109 19 T CA 0.000 62.105 62.100 0.008 0.000 1.349 19 T CB 0.000 68.872 68.868 0.007 0.000 0.612 20 I N 3.681 124.258 120.570 0.011 0.000 2.359 20 I HA 0.478 4.649 4.170 0.002 0.000 0.294 20 I C 0.382 176.507 176.117 0.013 0.000 0.987 20 I CA -0.727 60.581 61.300 0.013 0.000 1.225 20 I CB 1.674 39.683 38.000 0.015 0.000 1.366 20 I HN 0.618 nan 8.210 nan 0.000 0.466 21 E N 6.114 126.323 120.200 0.014 0.000 2.151 21 E HA 0.433 4.784 4.350 0.002 0.000 0.275 21 E C -0.981 175.629 176.600 0.017 0.000 0.936 21 E CA -0.835 55.574 56.400 0.014 0.000 0.777 21 E CB 2.228 31.936 29.700 0.013 0.000 1.108 21 E HN 0.305 nan 8.360 nan 0.000 0.401 22 I N 4.350 124.929 120.570 0.016 0.000 2.304 22 I HA 0.223 4.393 4.170 0.002 0.000 0.291 22 I C 0.013 176.141 176.117 0.018 0.000 1.018 22 I CA -0.736 60.576 61.300 0.019 0.000 1.260 22 I CB 0.370 38.378 38.000 0.014 0.000 1.390 22 I HN 0.402 nan 8.210 nan 0.000 0.475 23 I N 4.548 125.133 120.570 0.026 0.000 2.499 23 I HA 0.295 4.466 4.170 0.002 0.000 0.296 23 I C 0.998 177.134 176.117 0.031 0.000 0.992 23 I CA -1.020 60.296 61.300 0.027 0.000 1.297 23 I CB 1.067 39.085 38.000 0.031 0.000 1.410 23 I HN 0.597 nan 8.210 nan 0.000 0.507 24 A N 8.421 131.258 122.820 0.028 0.000 2.573 24 A HA 0.173 4.494 4.320 0.002 0.000 0.250 24 A C -1.538 176.078 177.584 0.055 0.000 1.049 24 A CA -0.342 51.713 52.037 0.032 0.000 0.767 24 A CB -0.644 18.374 19.000 0.030 0.000 0.965 24 A HN 0.607 nan 8.150 nan 0.000 0.514 25 P HA 0.130 nan 4.420 nan 0.000 0.235 25 P C -0.360 177.026 177.300 0.144 0.000 1.177 25 P CA 0.630 63.798 63.100 0.114 0.000 0.785 25 P CB -0.206 31.554 31.700 0.100 0.000 0.885 26 L N -5.287 116.007 121.223 0.118 0.000 2.568 26 L HA 0.590 4.931 4.340 0.002 0.000 0.257 26 L C -0.501 176.435 176.870 0.110 0.000 1.024 26 L CA -1.365 53.571 54.840 0.161 0.000 0.854 26 L CB 0.449 42.680 42.059 0.285 0.000 1.460 26 L HN -0.486 nan 8.230 nan 0.000 0.409 27 S N -0.243 115.530 115.700 0.121 0.000 2.584 27 S HA 0.915 5.386 4.470 0.002 0.000 0.273 27 S C 0.368 175.015 174.600 0.077 0.000 1.311 27 S CA 0.385 58.633 58.200 0.081 0.000 1.034 27 S CB 1.011 64.251 63.200 0.068 0.000 0.939 27 S HN 1.418 nan 8.310 nan 0.000 0.513 28 G N 1.558 110.384 108.800 0.043 0.000 2.332 28 G HA2 0.296 4.257 3.960 0.002 0.000 0.265 28 G HA3 0.296 4.257 3.960 0.002 0.000 0.265 28 G C -1.755 173.149 174.900 0.006 0.000 1.329 28 G CA -0.632 44.485 45.100 0.027 0.000 0.949 28 G HN 0.782 nan 8.290 nan 0.000 0.476 29 E N -0.252 119.942 120.200 -0.009 0.000 2.187 29 E HA 0.664 5.015 4.350 0.002 0.000 0.268 29 E C -0.131 176.451 176.600 -0.030 0.000 0.896 29 E CA -0.966 55.424 56.400 -0.015 0.000 0.766 29 E CB 1.479 31.172 29.700 -0.011 0.000 1.142 29 E HN 0.593 nan 8.360 nan 0.000 0.408 30 I N 3.536 124.091 120.570 -0.026 0.000 2.752 30 I HA 0.034 4.205 4.170 0.002 0.000 0.289 30 I C -0.390 175.705 176.117 -0.037 0.000 1.197 30 I CA 0.097 61.376 61.300 -0.034 0.000 1.432 30 I CB 0.424 38.409 38.000 -0.025 0.000 1.359 30 I HN 0.436 nan 8.210 nan 0.000 0.571 31 V N 6.183 126.067 119.914 -0.050 0.000 2.823 31 V HA 0.197 4.317 4.120 0.002 0.000 0.312 31 V C 0.119 176.188 176.094 -0.043 0.000 1.072 31 V CA -0.989 61.283 62.300 -0.047 0.000 0.937 31 V CB 2.089 33.876 31.823 -0.060 0.000 1.013 31 V HN 0.683 nan 8.190 nan 0.000 0.430 32 N N 1.838 120.520 118.700 -0.030 0.000 2.411 32 N HA 0.054 4.795 4.740 0.002 0.000 0.265 32 N C 1.139 176.635 175.510 -0.023 0.000 1.266 32 N CA -0.061 52.975 53.050 -0.022 0.000 0.889 32 N CB 0.779 39.257 38.487 -0.014 0.000 1.069 32 N HN 0.714 nan 8.380 nan 0.000 0.476 33 I N 3.112 123.672 120.570 -0.017 0.000 2.264 33 I HA -0.290 3.880 4.170 0.002 0.000 0.248 33 I C 2.239 178.364 176.117 0.015 0.000 1.111 33 I CA 1.357 62.652 61.300 -0.008 0.000 1.382 33 I CB 0.020 38.027 38.000 0.011 0.000 1.060 33 I HN 0.652 nan 8.210 nan 0.000 0.418 34 E N -0.296 119.912 120.200 0.014 0.000 2.401 34 E HA -0.240 4.111 4.350 0.002 0.000 0.199 34 E C 0.701 177.309 176.600 0.012 0.000 1.023 34 E CA 1.014 57.426 56.400 0.019 0.000 0.859 34 E CB -0.552 29.155 29.700 0.012 0.000 0.780 34 E HN 0.538 nan 8.360 nan 0.000 0.523 35 D N 0.816 121.216 120.400 0.000 0.000 2.339 35 D HA 0.095 4.736 4.640 0.002 0.000 0.217 35 D C -0.042 176.253 176.300 -0.009 0.000 1.050 35 D CA -0.037 53.959 54.000 -0.006 0.000 0.856 35 D CB 0.521 41.312 40.800 -0.015 0.000 0.922 35 D HN -0.034 nan 8.370 nan 0.000 0.518 36 V N 2.695 122.607 119.914 -0.003 0.000 2.614 36 V HA 0.121 4.242 4.120 0.002 0.000 0.291 36 V C -1.787 174.322 176.094 0.025 0.000 1.049 36 V CA -1.072 61.223 62.300 -0.008 0.000 1.038 36 V CB 1.259 33.069 31.823 -0.021 0.000 0.980 36 V HN -0.001 nan 8.190 nan 0.000 0.481 37 P HA 0.219 nan 4.420 nan 0.000 0.225 37 P C -0.713 176.624 177.300 0.063 0.000 1.768 37 P CA 0.302 63.421 63.100 0.032 0.000 0.943 37 P CB -0.060 31.652 31.700 0.019 0.000 1.936 38 D N 0.362 120.819 120.400 0.095 0.000 2.419 38 D HA -0.009 4.632 4.640 0.002 0.000 0.219 38 D C 1.186 177.538 176.300 0.087 0.000 1.349 38 D CA -0.427 53.646 54.000 0.122 0.000 0.964 38 D CB 1.633 42.570 40.800 0.229 0.000 1.463 38 D HN -0.118 nan 8.370 nan 0.000 0.573 39 V N 2.208 122.136 119.914 0.023 0.000 2.370 39 V HA -0.212 3.909 4.120 0.002 0.000 0.252 39 V C 2.072 178.128 176.094 -0.064 0.000 1.068 39 V CA 1.873 64.167 62.300 -0.010 0.000 1.061 39 V CB -1.089 30.724 31.823 -0.015 0.000 0.656 39 V HN 0.424 nan 8.190 nan 0.000 0.455 40 V N -0.283 119.539 119.914 -0.155 0.000 2.392 40 V HA -0.213 3.908 4.120 0.002 0.000 0.249 40 V C 2.254 178.072 176.094 -0.459 0.000 1.059 40 V CA 2.828 64.925 62.300 -0.339 0.000 1.051 40 V CB -0.520 31.033 31.823 -0.450 0.000 0.658 40 V HN 0.574 nan 8.190 nan 0.000 0.455 41 F N 0.116 120.052 119.950 -0.025 0.000 2.188 41 F HA 0.243 4.771 4.527 0.001 0.000 0.289 41 F C 2.407 178.193 175.800 -0.023 0.000 1.082 41 F CA 1.056 59.040 58.000 -0.026 0.000 1.282 41 F CB -1.384 37.584 39.000 -0.052 0.000 1.060 41 F HN 0.115 nan 8.300 nan 0.000 0.493 42 A N -0.114 122.805 122.820 0.166 0.000 1.986 42 A HA -0.165 4.156 4.320 0.002 0.000 0.220 42 A C 1.666 179.277 177.584 0.045 0.000 1.171 42 A CA 1.723 53.811 52.037 0.086 0.000 0.640 42 A CB -0.622 18.413 19.000 0.059 0.000 0.811 42 A HN 0.408 nan 8.150 nan 0.000 0.451 43 E N -0.725 119.487 120.200 0.020 0.000 2.451 43 E HA 0.152 4.503 4.350 0.002 0.000 0.194 43 E C -0.556 176.041 176.600 -0.005 0.000 1.027 43 E CA -0.133 56.267 56.400 0.001 0.000 0.914 43 E CB 0.046 29.739 29.700 -0.012 0.000 1.054 43 E HN 0.572 nan 8.360 nan 0.000 0.461 44 K N 0.708 121.115 120.400 0.011 0.000 3.077 44 K HA -0.177 4.144 4.320 0.002 0.000 0.264 44 K C 0.840 177.427 176.600 -0.022 0.000 1.008 44 K CA 0.146 56.439 56.287 0.011 0.000 0.740 44 K CB -1.159 31.350 32.500 0.016 0.000 1.273 44 K HN 0.179 nan 8.250 nan 0.000 0.477 45 I N -0.649 119.883 120.570 -0.063 0.000 2.353 45 I HA -0.134 4.037 4.170 0.002 0.000 0.248 45 I C 2.177 178.252 176.117 -0.069 0.000 1.119 45 I CA 1.590 62.846 61.300 -0.074 0.000 1.417 45 I CB -0.508 37.427 38.000 -0.109 0.000 1.078 45 I HN 0.383 nan 8.210 nan 0.000 0.421 46 V N -0.349 119.518 119.914 -0.078 0.000 2.992 46 V HA 0.457 4.578 4.120 0.002 0.000 0.250 46 V C 0.793 176.889 176.094 0.003 0.000 1.090 46 V CA 1.184 63.451 62.300 -0.055 0.000 1.101 46 V CB 0.426 32.198 31.823 -0.085 0.000 0.743 46 V HN 0.479 nan 8.190 nan 0.000 0.468 47 G N -0.603 108.216 108.800 0.030 0.000 2.327 47 G HA2 0.290 4.251 3.960 0.002 0.000 0.291 47 G HA3 0.290 4.251 3.960 0.002 0.000 0.291 47 G C -2.228 172.710 174.900 0.064 0.000 1.290 47 G CA 0.012 45.139 45.100 0.045 0.000 0.857 47 G HN 0.190 nan 8.290 nan 0.000 0.520 48 D N -1.010 119.423 120.400 0.054 0.000 2.350 48 D HA 0.813 5.453 4.640 0.002 0.000 0.238 48 D C 0.585 176.912 176.300 0.045 0.000 0.989 48 D CA 0.842 54.871 54.000 0.049 0.000 0.921 48 D CB 1.889 42.706 40.800 0.029 0.000 1.297 48 D HN 1.246 nan 8.370 nan 0.000 0.490 49 G N 0.066 108.885 108.800 0.032 0.000 2.498 49 G HA2 0.433 4.394 3.960 0.002 0.000 0.181 49 G HA3 0.433 4.394 3.960 0.002 0.000 0.181 49 G C -1.360 173.536 174.900 -0.007 0.000 1.169 49 G CA -0.013 45.094 45.100 0.011 0.000 0.992 49 G HN 0.677 nan 8.290 nan 0.000 0.490 50 I N -2.355 118.195 120.570 -0.034 0.000 3.191 50 I HA 0.966 5.137 4.170 0.002 0.000 0.313 50 I C -0.133 175.927 176.117 -0.095 0.000 1.193 50 I CA -1.228 60.042 61.300 -0.050 0.000 0.968 50 I CB 1.895 39.869 38.000 -0.043 0.000 1.262 50 I HN 1.188 nan 8.210 nan 0.000 0.456 51 A N 2.551 125.309 122.820 -0.104 0.000 2.350 51 A HA 0.954 5.275 4.320 0.002 0.000 0.318 51 A C -0.922 176.585 177.584 -0.128 0.000 1.132 51 A CA -0.755 51.189 52.037 -0.154 0.000 0.811 51 A CB 1.263 20.162 19.000 -0.167 0.000 1.313 51 A HN 0.691 nan 8.150 nan 0.000 0.454 52 I N 0.797 121.273 120.570 -0.156 0.000 2.534 52 I HA 0.295 4.466 4.170 0.002 0.000 0.288 52 I C -0.168 175.858 176.117 -0.151 0.000 1.077 52 I CA -0.424 60.803 61.300 -0.121 0.000 1.051 52 I CB 2.140 40.084 38.000 -0.093 0.000 1.234 52 I HN 0.625 nan 8.210 nan 0.000 0.425 53 K N 8.179 128.515 120.400 -0.107 0.000 2.273 53 K HA 0.374 4.695 4.320 0.002 0.000 0.287 53 K C -2.452 174.111 176.600 -0.061 0.000 1.089 53 K CA -1.509 54.715 56.287 -0.104 0.000 0.909 53 K CB 0.843 33.301 32.500 -0.071 0.000 1.123 53 K HN 0.165 nan 8.250 nan 0.000 0.473 54 P HA 0.061 nan 4.420 nan 0.000 0.274 54 P C 0.056 177.417 177.300 0.101 0.000 1.231 54 P CA -0.114 63.011 63.100 0.040 0.000 0.790 54 P CB 1.113 32.857 31.700 0.073 0.000 0.951 55 T N -2.678 111.967 114.554 0.151 0.000 3.080 55 T HA 0.320 4.671 4.350 0.002 0.000 0.280 55 T C 0.874 175.667 174.700 0.154 0.000 0.926 55 T CA 0.219 62.397 62.100 0.130 0.000 0.883 55 T CB -0.413 68.498 68.868 0.072 0.000 1.194 55 T HN 0.392 nan 8.240 nan 0.000 0.541 56 G N 2.137 111.067 108.800 0.217 0.000 2.714 56 G HA2 0.461 4.422 3.960 0.002 0.000 0.197 56 G HA3 0.461 4.422 3.960 0.002 0.000 0.197 56 G C 0.396 175.282 174.900 -0.022 0.000 1.449 56 G CA -0.175 44.989 45.100 0.108 0.000 1.065 56 G HN 0.574 nan 8.290 nan 0.000 0.575 57 N N -2.065 116.409 118.700 -0.376 0.000 2.118 57 N HA 0.183 4.924 4.740 0.002 0.000 0.226 57 N C 0.139 174.889 175.510 -1.265 0.000 1.305 57 N CA -0.279 52.244 53.050 -0.878 0.000 0.890 57 N CB 0.709 38.947 38.487 -0.415 0.000 1.118 57 N HN 0.452 nan 8.380 nan 0.000 0.511 58 K N 0.556 120.494 120.400 -0.770 0.000 2.578 58 K HA 0.359 4.680 4.320 0.002 0.000 0.287 58 K C -2.039 174.657 176.600 0.160 0.000 1.010 58 K CA -0.598 55.485 56.287 -0.341 0.000 0.889 58 K CB 1.635 34.020 32.500 -0.192 0.000 1.514 58 K HN 0.037 nan 8.250 nan 0.000 0.424 59 M N 2.508 122.263 119.600 0.258 0.000 2.243 59 M HA 0.331 4.812 4.480 0.002 0.000 0.324 59 M C -0.500 175.905 176.300 0.176 0.000 1.031 59 M CA -0.899 54.595 55.300 0.323 0.000 0.949 59 M CB 1.897 34.774 32.600 0.462 0.000 1.615 59 M HN 0.532 nan 8.290 nan 0.000 0.430 60 V N 0.892 120.907 119.914 0.168 0.000 3.103 60 V HA 0.946 5.067 4.120 0.002 0.000 0.318 60 V C -0.115 176.070 176.094 0.151 0.000 1.114 60 V CA -1.150 61.205 62.300 0.090 0.000 1.020 60 V CB 1.561 33.420 31.823 0.060 0.000 1.085 60 V HN 0.893 nan 8.190 nan 0.000 0.446 61 A N 2.363 125.230 122.820 0.080 0.000 2.492 61 A HA 0.552 4.873 4.320 0.002 0.000 0.254 61 A C -1.275 176.386 177.584 0.127 0.000 1.091 61 A CA -0.699 51.419 52.037 0.134 0.000 0.768 61 A CB -0.195 18.841 19.000 0.060 0.000 1.028 61 A HN 0.866 nan 8.150 nan 0.000 0.498 62 P HA 0.076 nan 4.420 nan 0.000 0.251 62 P C 0.103 177.444 177.300 0.069 0.000 1.223 62 P CA 0.930 64.085 63.100 0.091 0.000 0.796 62 P CB -0.226 31.519 31.700 0.075 0.000 1.068 63 V N -4.187 115.773 119.914 0.078 0.000 3.181 63 V HA 0.585 4.706 4.120 0.002 0.000 0.308 63 V C -1.292 174.836 176.094 0.056 0.000 1.214 63 V CA -1.215 61.121 62.300 0.059 0.000 1.053 63 V CB 1.915 33.773 31.823 0.057 0.000 1.069 63 V HN -0.326 nan 8.190 nan 0.000 0.441 64 D N 1.143 121.568 120.400 0.042 0.000 2.264 64 D HA 0.734 5.375 4.640 0.002 0.000 0.250 64 D C 0.450 176.774 176.300 0.040 0.000 1.113 64 D CA 1.156 55.177 54.000 0.036 0.000 0.871 64 D CB 1.457 42.273 40.800 0.026 0.000 1.167 64 D HN 1.286 nan 8.370 nan 0.000 0.447 65 G N 1.030 109.854 108.800 0.040 0.000 2.452 65 G HA2 0.269 4.230 3.960 0.002 0.000 0.224 65 G HA3 0.269 4.230 3.960 0.002 0.000 0.224 65 G C -1.296 173.629 174.900 0.043 0.000 1.208 65 G CA -0.546 44.580 45.100 0.043 0.000 0.946 65 G HN 0.367 nan 8.290 nan 0.000 0.481 66 T N 1.521 116.106 114.554 0.052 0.000 2.841 66 T HA 0.585 4.936 4.350 0.002 0.000 0.283 66 T C 0.182 174.925 174.700 0.072 0.000 1.000 66 T CA -0.421 61.708 62.100 0.049 0.000 0.977 66 T CB 1.571 70.465 68.868 0.042 0.000 0.979 66 T HN 0.478 nan 8.240 nan 0.000 0.446 67 I N 2.759 123.365 120.570 0.059 0.000 2.648 67 I HA 0.180 4.351 4.170 0.002 0.000 0.284 67 I C 1.417 177.594 176.117 0.100 0.000 1.153 67 I CA 0.458 61.809 61.300 0.086 0.000 1.426 67 I CB 0.638 38.653 38.000 0.024 0.000 1.381 67 I HN 0.887 nan 8.210 nan 0.000 0.571 68 G N 7.304 116.194 108.800 0.150 0.000 2.618 68 G HA2 0.110 4.071 3.960 0.002 0.000 0.222 68 G HA3 0.110 4.071 3.960 0.002 0.000 0.222 68 G C 0.157 175.133 174.900 0.126 0.000 1.520 68 G CA -0.100 45.074 45.100 0.124 0.000 0.930 68 G HN 0.635 nan 8.290 nan 0.000 0.547 69 K N -0.355 120.149 120.400 0.172 0.000 2.328 69 K HA 0.724 5.045 4.320 0.002 0.000 0.246 69 K C -1.551 175.205 176.600 0.260 0.000 0.955 69 K CA -0.748 55.649 56.287 0.183 0.000 0.817 69 K CB 2.757 35.363 32.500 0.178 0.000 1.208 69 K HN 0.211 nan 8.250 nan 0.000 0.432 70 I N 1.993 122.700 120.570 0.228 0.000 2.465 70 I HA 0.279 4.449 4.170 0.002 0.000 0.291 70 I C -0.488 175.817 176.117 0.314 0.000 1.014 70 I CA -1.129 60.319 61.300 0.246 0.000 1.093 70 I CB 1.102 39.177 38.000 0.126 0.000 1.267 70 I HN 0.444 nan 8.210 nan 0.000 0.431 71 F N 3.695 123.648 119.950 0.007 0.000 2.595 71 F HA -0.023 4.506 4.527 0.003 0.000 0.359 71 F C 1.862 177.653 175.800 -0.015 0.000 1.147 71 F CA -0.394 57.585 58.000 -0.035 0.000 1.341 71 F CB 0.404 39.280 39.000 -0.207 0.000 1.104 71 F HN 0.597 nan 8.300 nan 0.000 0.603 72 E N -1.013 119.244 120.200 0.095 0.000 2.472 72 E HA -0.138 4.213 4.350 0.002 0.000 0.200 72 E C 0.939 177.605 176.600 0.110 0.000 1.046 72 E CA 1.350 57.795 56.400 0.075 0.000 0.871 72 E CB -0.352 29.363 29.700 0.024 0.000 0.806 72 E HN 0.669 nan 8.360 nan 0.000 0.533 73 T N -2.420 112.241 114.554 0.177 0.000 3.069 73 T HA 0.164 4.515 4.350 0.002 0.000 0.252 73 T C 0.133 174.909 174.700 0.127 0.000 1.053 73 T CA 0.085 62.309 62.100 0.207 0.000 0.964 73 T CB -0.534 68.530 68.868 0.327 0.000 1.005 73 T HN 0.338 nan 8.240 nan 0.000 0.532 74 N N 2.208 120.948 118.700 0.068 0.000 2.735 74 N HA -0.218 4.523 4.740 0.002 0.000 0.248 74 N C 0.549 175.833 175.510 -0.376 0.000 1.083 74 N CA 0.893 53.913 53.050 -0.051 0.000 0.703 74 N CB -1.137 37.380 38.487 0.050 0.000 1.005 74 N HN 0.848 nan 8.380 nan 0.000 0.550 75 H N -2.032 116.677 119.070 -0.601 0.000 2.893 75 H HA 0.691 5.248 4.556 0.001 0.000 0.270 75 H C 0.193 175.118 175.328 -0.672 0.000 1.095 75 H CA 0.363 55.732 56.048 -1.132 0.000 1.186 75 H CB 0.579 29.422 29.762 -1.531 0.000 1.562 75 H HN 0.288 nan 8.280 nan 0.000 0.536 76 A N 0.931 123.198 122.820 -0.922 0.000 2.594 76 A HA 0.638 4.959 4.320 0.002 0.000 0.291 76 A C -1.713 175.656 177.584 -0.358 0.000 1.105 76 A CA -0.570 50.906 52.037 -0.935 0.000 0.694 76 A CB 1.895 19.845 19.000 -1.750 0.000 1.291 76 A HN 0.374 nan 8.150 nan 0.000 0.410 77 F N -0.987 118.758 119.950 -0.342 0.000 2.770 77 F HA 0.765 5.293 4.527 0.001 0.000 0.313 77 F C -0.487 175.397 175.800 0.141 0.000 1.154 77 F CA -0.230 57.749 58.000 -0.036 0.000 0.923 77 F CB 0.868 39.843 39.000 -0.043 0.000 1.301 77 F HN 0.991 nan 8.300 nan 0.000 0.449 78 S N 2.323 118.249 115.700 0.377 0.000 2.607 78 S HA 0.889 5.360 4.470 0.002 0.000 0.303 78 S C -1.273 173.526 174.600 0.333 0.000 1.086 78 S CA -0.662 57.706 58.200 0.279 0.000 0.995 78 S CB 2.005 65.347 63.200 0.236 0.000 1.084 78 S HN 1.183 nan 8.310 nan 0.000 0.507 79 I N 0.490 121.199 120.570 0.230 0.000 2.722 79 I HA 0.475 4.646 4.170 0.002 0.000 0.295 79 I C -1.350 174.844 176.117 0.129 0.000 1.161 79 I CA -0.420 61.007 61.300 0.211 0.000 1.032 79 I CB 2.023 40.182 38.000 0.265 0.000 1.244 79 I HN 0.735 nan 8.210 nan 0.000 0.421 80 E N 5.039 125.300 120.200 0.102 0.000 2.133 80 E HA 0.298 4.649 4.350 0.002 0.000 0.274 80 E C -0.735 175.903 176.600 0.062 0.000 0.930 80 E CA -0.199 56.244 56.400 0.071 0.000 0.770 80 E CB 1.776 31.511 29.700 0.058 0.000 1.104 80 E HN 0.645 nan 8.360 nan 0.000 0.403 81 S N 2.962 118.694 115.700 0.054 0.000 2.632 81 S HA 0.162 4.633 4.470 0.002 0.000 0.267 81 S C 0.767 175.388 174.600 0.037 0.000 1.276 81 S CA -0.523 57.705 58.200 0.046 0.000 0.998 81 S CB 1.096 64.321 63.200 0.042 0.000 0.953 81 S HN 0.389 nan 8.310 nan 0.000 0.547 82 D N 1.289 121.708 120.400 0.032 0.000 2.178 82 D HA -0.056 4.585 4.640 0.002 0.000 0.202 82 D C 2.025 178.338 176.300 0.022 0.000 0.974 82 D CA 1.529 55.545 54.000 0.025 0.000 0.841 82 D CB -0.469 40.344 40.800 0.022 0.000 0.953 82 D HN 0.689 nan 8.370 nan 0.000 0.478 83 S N -0.562 115.152 115.700 0.023 0.000 2.474 83 S HA 0.087 4.558 4.470 0.002 0.000 0.235 83 S C 1.803 176.415 174.600 0.020 0.000 0.997 83 S CA 0.852 59.064 58.200 0.020 0.000 0.949 83 S CB 0.201 63.413 63.200 0.020 0.000 0.766 83 S HN 0.408 nan 8.310 nan 0.000 0.517 84 G N 0.245 109.060 108.800 0.024 0.000 2.143 84 G HA2 -0.178 3.783 3.960 0.002 0.000 0.175 84 G HA3 -0.178 3.783 3.960 0.002 0.000 0.175 84 G C -0.136 174.779 174.900 0.025 0.000 1.004 84 G CA -0.208 44.906 45.100 0.023 0.000 0.671 84 G HN 0.452 nan 8.290 nan 0.000 0.512 85 V N 0.738 120.669 119.914 0.029 0.000 2.439 85 V HA 0.532 4.653 4.120 0.002 0.000 0.282 85 V C 0.329 176.446 176.094 0.039 0.000 1.039 85 V CA -0.552 61.766 62.300 0.031 0.000 0.913 85 V CB 1.690 33.531 31.823 0.029 0.000 0.983 85 V HN 0.355 nan 8.190 nan 0.000 0.460 86 E N 4.583 124.807 120.200 0.039 0.000 2.156 86 E HA 0.541 4.892 4.350 0.002 0.000 0.279 86 E C -1.230 175.405 176.600 0.060 0.000 0.965 86 E CA -0.570 55.860 56.400 0.050 0.000 0.789 86 E CB 1.507 31.232 29.700 0.040 0.000 1.098 86 E HN 0.298 nan 8.360 nan 0.000 0.397 87 L N 3.145 124.412 121.223 0.073 0.000 2.354 87 L HA 0.545 4.886 4.340 0.002 0.000 0.264 87 L C -0.993 175.949 176.870 0.120 0.000 1.008 87 L CA -0.783 54.098 54.840 0.069 0.000 0.819 87 L CB 1.380 43.454 42.059 0.025 0.000 1.339 87 L HN 0.535 nan 8.230 nan 0.000 0.420 88 F N 2.224 122.109 119.950 -0.108 0.000 2.539 88 F HA 0.665 5.192 4.527 0.001 0.000 0.318 88 F C -0.968 174.675 175.800 -0.262 0.000 1.135 88 F CA -0.946 56.956 58.000 -0.163 0.000 0.915 88 F CB 1.691 40.673 39.000 -0.031 0.000 1.176 88 F HN 0.035 nan 8.300 nan 0.000 0.440 89 V N 6.400 125.739 119.914 -0.957 0.000 2.444 89 V HA 0.342 4.463 4.120 0.002 0.000 0.294 89 V C -1.087 174.368 176.094 -1.064 0.000 1.022 89 V CA -0.620 61.120 62.300 -0.932 0.000 0.850 89 V CB 1.505 32.762 31.823 -0.943 0.000 0.992 89 V HN 0.774 nan 8.190 nan 0.000 0.426 90 H N 5.234 123.727 119.070 -0.961 0.000 2.970 90 H HA 0.343 4.900 4.556 0.001 0.000 0.315 90 H C -1.301 173.778 175.328 -0.415 0.000 0.992 90 H CA -0.679 54.898 56.048 -0.785 0.000 1.363 90 H CB 1.293 30.535 29.762 -0.868 0.000 1.532 90 H HN 0.578 nan 8.280 nan 0.000 0.514 91 F N 4.941 124.598 119.950 -0.488 0.000 2.541 91 F HA 0.315 4.843 4.527 0.002 0.000 0.378 91 F C 1.154 176.867 175.800 -0.146 0.000 1.068 91 F CA 1.841 59.682 58.000 -0.264 0.000 1.199 91 F CB -0.062 38.844 39.000 -0.156 0.000 1.091 91 F HN 0.926 nan 8.300 nan 0.000 0.555 92 G N 5.911 114.384 108.800 -0.545 0.000 2.749 92 G HA2 -0.196 3.765 3.960 0.002 0.000 0.242 92 G HA3 -0.196 3.765 3.960 0.002 0.000 0.242 92 G C -1.164 173.770 174.900 0.057 0.000 1.364 92 G CA -0.423 44.519 45.100 -0.263 0.000 0.888 92 G HN 0.712 nan 8.290 nan 0.000 0.566 93 I N 1.190 121.797 120.570 0.062 0.000 2.378 93 I HA 0.364 4.535 4.170 0.002 0.000 0.291 93 I C 0.449 176.665 176.117 0.165 0.000 0.992 93 I CA 0.185 61.560 61.300 0.125 0.000 1.154 93 I CB 1.206 39.232 38.000 0.043 0.000 1.315 93 I HN 0.722 nan 8.210 nan 0.000 0.448 94 D N 3.301 123.841 120.400 0.234 0.000 3.041 94 D HA -0.153 4.488 4.640 0.002 0.000 0.220 94 D C 1.294 177.667 176.300 0.121 0.000 1.157 94 D CA 1.352 55.460 54.000 0.180 0.000 0.876 94 D CB -0.852 40.017 40.800 0.114 0.000 1.107 94 D HN 0.688 nan 8.370 nan 0.000 0.422 95 T N -1.556 113.039 114.554 0.068 0.000 2.929 95 T HA -0.119 4.232 4.350 0.002 0.000 0.271 95 T C 2.318 176.840 174.700 -0.296 0.000 1.085 95 T CA 1.352 63.348 62.100 -0.174 0.000 1.125 95 T CB -0.213 68.439 68.868 -0.360 0.000 0.874 95 T HN 0.340 nan 8.240 nan 0.000 0.494 96 V N 1.244 121.075 119.914 -0.138 0.000 2.380 96 V HA -0.267 3.854 4.120 0.002 0.000 0.251 96 V C 2.302 178.431 176.094 0.058 0.000 1.063 96 V CA 1.771 64.108 62.300 0.063 0.000 1.055 96 V CB -1.104 30.851 31.823 0.221 0.000 0.657 96 V HN 0.425 nan 8.190 nan 0.000 0.455 97 E N 0.129 120.363 120.200 0.057 0.000 2.273 97 E HA -0.184 4.167 4.350 0.002 0.000 0.198 97 E C 1.899 178.532 176.600 0.054 0.000 1.002 97 E CA 1.049 57.483 56.400 0.057 0.000 0.828 97 E CB -0.188 29.544 29.700 0.054 0.000 0.747 97 E HN 0.417 nan 8.360 nan 0.000 0.491 98 L N 0.732 121.987 121.223 0.053 0.000 2.465 98 L HA -0.061 4.279 4.340 0.002 0.000 0.224 98 L C 0.545 177.468 176.870 0.090 0.000 1.145 98 L CA 1.245 56.129 54.840 0.073 0.000 0.834 98 L CB -0.461 41.663 42.059 0.108 0.000 0.944 98 L HN 0.080 nan 8.230 nan 0.000 0.451 99 K N -0.564 119.891 120.400 0.091 0.000 3.016 99 K HA -0.269 4.052 4.320 0.002 0.000 0.262 99 K C 1.089 177.767 176.600 0.130 0.000 1.043 99 K CA 0.415 56.763 56.287 0.101 0.000 0.761 99 K CB -2.454 30.090 32.500 0.073 0.000 1.230 99 K HN 0.472 nan 8.250 nan 0.000 0.485 100 G N 0.293 109.210 108.800 0.195 0.000 2.195 100 G HA2 -0.350 3.611 3.960 0.002 0.000 0.246 100 G HA3 -0.350 3.611 3.960 0.002 0.000 0.246 100 G C -0.072 174.995 174.900 0.279 0.000 0.984 100 G CA 0.366 45.622 45.100 0.261 0.000 0.633 100 G HN 0.520 nan 8.290 nan 0.000 0.525 101 E N 0.578 120.884 120.200 0.177 0.000 2.417 101 E HA 0.388 4.738 4.350 0.002 0.000 0.261 101 E C 1.494 178.068 176.600 -0.044 0.000 1.000 101 E CA 1.076 57.518 56.400 0.071 0.000 0.919 101 E CB -0.189 29.529 29.700 0.030 0.000 0.955 101 E HN 1.514 nan 8.360 nan 0.000 0.455 102 G N 3.640 112.368 108.800 -0.119 0.000 2.157 102 G HA2 -0.271 3.690 3.960 0.002 0.000 0.248 102 G HA3 -0.271 3.690 3.960 0.002 0.000 0.248 102 G C -0.329 174.284 174.900 -0.479 0.000 0.979 102 G CA 0.065 44.969 45.100 -0.327 0.000 0.650 102 G HN 0.438 nan 8.290 nan 0.000 0.529 103 F N 0.026 119.970 119.950 -0.010 0.000 2.532 103 F HA 0.745 5.273 4.527 0.002 0.000 0.321 103 F C 0.247 176.054 175.800 0.013 0.000 1.089 103 F CA -0.939 57.063 58.000 0.004 0.000 0.926 103 F CB 2.254 41.266 39.000 0.020 0.000 1.168 103 F HN -0.108 nan 8.300 nan 0.000 0.459 104 K N 1.826 122.356 120.400 0.216 0.000 2.426 104 K HA 0.392 4.713 4.320 0.002 0.000 0.254 104 K C -0.718 175.939 176.600 0.096 0.000 0.936 104 K CA -0.835 55.520 56.287 0.113 0.000 0.801 104 K CB 2.166 34.693 32.500 0.045 0.000 1.139 104 K HN 0.494 nan 8.250 nan 0.000 0.424 105 R N 4.785 125.326 120.500 0.068 0.000 2.298 105 R HA 0.212 4.553 4.340 0.002 0.000 0.310 105 R C 0.088 176.389 176.300 0.000 0.000 1.068 105 R CA -0.217 55.901 56.100 0.030 0.000 0.957 105 R CB 0.452 30.767 30.300 0.025 0.000 1.003 105 R HN 0.668 nan 8.270 nan 0.000 0.454 106 I N 2.509 123.062 120.570 -0.028 0.000 2.947 106 I HA 0.134 4.305 4.170 0.002 0.000 0.263 106 I C 1.178 177.263 176.117 -0.053 0.000 1.130 106 I CA 0.411 61.688 61.300 -0.039 0.000 1.448 106 I CB -1.044 36.927 38.000 -0.048 0.000 1.222 106 I HN 0.604 nan 8.210 nan 0.000 0.453 107 A N 2.003 124.770 122.820 -0.088 0.000 2.272 107 A HA 0.408 4.729 4.320 0.002 0.000 0.275 107 A C 0.051 177.595 177.584 -0.066 0.000 1.096 107 A CA -0.252 51.727 52.037 -0.096 0.000 0.822 107 A CB 0.290 19.186 19.000 -0.174 0.000 1.088 107 A HN 0.429 nan 8.150 nan 0.000 0.495 108 E N -0.200 119.970 120.200 -0.049 0.000 2.256 108 E HA 0.416 4.767 4.350 0.002 0.000 0.267 108 E C -0.111 176.482 176.600 -0.012 0.000 0.892 108 E CA -0.690 55.697 56.400 -0.022 0.000 0.775 108 E CB 1.401 31.094 29.700 -0.011 0.000 1.207 108 E HN 0.649 nan 8.360 nan 0.000 0.420 109 E N 2.081 122.286 120.200 0.009 0.000 2.164 109 E HA -0.279 4.071 4.350 0.002 0.000 0.233 109 E C 1.231 177.849 176.600 0.030 0.000 1.073 109 E CA 2.075 58.492 56.400 0.029 0.000 0.941 109 E CB -0.312 29.414 29.700 0.043 0.000 0.820 109 E HN 0.748 nan 8.360 nan 0.000 0.486 110 G N 0.522 109.336 108.800 0.022 0.000 3.609 110 G HA2 0.019 3.980 3.960 0.002 0.000 0.280 110 G HA3 0.019 3.980 3.960 0.002 0.000 0.280 110 G C -0.030 174.879 174.900 0.015 0.000 1.155 110 G CA -0.389 44.725 45.100 0.024 0.000 0.876 110 G HN 0.114 nan 8.290 nan 0.000 0.535 111 Q N 0.917 120.720 119.800 0.005 0.000 2.349 111 Q HA 0.101 4.442 4.340 0.002 0.000 0.287 111 Q C -0.004 175.997 176.000 0.002 0.000 1.044 111 Q CA -0.022 55.779 55.803 -0.003 0.000 0.918 111 Q CB 0.584 29.310 28.738 -0.019 0.000 1.242 111 Q HN 0.070 nan 8.270 nan 0.000 0.405 112 R N 2.888 123.390 120.500 0.003 0.000 2.234 112 R HA 0.235 4.576 4.340 0.002 0.000 0.324 112 R C -0.523 175.778 176.300 0.002 0.000 1.054 112 R CA -0.071 56.033 56.100 0.007 0.000 0.912 112 R CB 0.606 30.910 30.300 0.007 0.000 1.030 112 R HN 0.554 nan 8.270 nan 0.000 0.455 113 V N -0.156 119.763 119.914 0.007 0.000 3.126 113 V HA 0.642 4.763 4.120 0.002 0.000 0.314 113 V C -0.311 175.790 176.094 0.012 0.000 1.138 113 V CA -1.167 61.133 62.300 0.001 0.000 1.034 113 V CB 2.642 34.460 31.823 -0.010 0.000 1.075 113 V HN 0.512 nan 8.190 nan 0.000 0.442 114 K N 0.615 121.020 120.400 0.009 0.000 2.340 114 K HA 0.654 4.975 4.320 0.002 0.000 0.244 114 K C -1.042 175.570 176.600 0.020 0.000 0.973 114 K CA -0.960 55.336 56.287 0.015 0.000 0.828 114 K CB 2.567 35.073 32.500 0.010 0.000 1.226 114 K HN 0.571 nan 8.250 nan 0.000 0.437 115 V N 1.478 121.408 119.914 0.026 0.000 2.681 115 V HA -0.046 4.074 4.120 0.002 0.000 0.306 115 V C 1.462 177.570 176.094 0.024 0.000 1.077 115 V CA 2.001 64.320 62.300 0.032 0.000 1.224 115 V CB -0.147 31.694 31.823 0.029 0.000 0.879 115 V HN 1.177 nan 8.190 nan 0.000 0.494 116 G N 3.588 112.406 108.800 0.029 0.000 2.195 116 G HA2 -0.193 3.768 3.960 0.002 0.000 0.246 116 G HA3 -0.193 3.768 3.960 0.002 0.000 0.246 116 G C -0.088 174.817 174.900 0.008 0.000 0.984 116 G CA 0.045 45.158 45.100 0.021 0.000 0.633 116 G HN 0.703 nan 8.290 nan 0.000 0.525 117 D N 1.987 122.387 120.400 0.001 0.000 2.383 117 D HA 0.441 5.082 4.640 0.002 0.000 0.252 117 D C 0.890 177.168 176.300 -0.037 0.000 1.166 117 D CA 0.526 54.514 54.000 -0.019 0.000 0.879 117 D CB 0.892 41.677 40.800 -0.024 0.000 1.164 117 D HN 0.125 nan 8.370 nan 0.000 0.462 118 T N 1.269 115.798 114.554 -0.041 0.000 2.908 118 T HA 0.090 4.441 4.350 0.002 0.000 0.301 118 T C 1.398 176.036 174.700 -0.103 0.000 1.019 118 T CA -0.227 61.841 62.100 -0.053 0.000 1.152 118 T CB 1.021 69.861 68.868 -0.048 0.000 0.966 118 T HN 0.312 nan 8.240 nan 0.000 0.540 119 V N 3.529 123.354 119.914 -0.149 0.000 3.151 119 V HA 0.538 4.659 4.120 0.002 0.000 0.241 119 V C 0.164 176.156 176.094 -0.169 0.000 1.173 119 V CA 0.525 62.661 62.300 -0.274 0.000 1.154 119 V CB 0.171 31.612 31.823 -0.637 0.000 0.898 119 V HN 0.753 nan 8.190 nan 0.000 0.473 120 I N 0.398 120.937 120.570 -0.052 0.000 2.752 120 I HA 0.517 4.688 4.170 0.002 0.000 0.295 120 I C -0.900 175.282 176.117 0.108 0.000 1.219 120 I CA -0.340 61.002 61.300 0.068 0.000 1.030 120 I CB 2.526 40.620 38.000 0.156 0.000 1.259 120 I HN 0.149 nan 8.210 nan 0.000 0.423 121 E N 4.859 125.108 120.200 0.081 0.000 2.199 121 E HA 0.590 4.941 4.350 0.002 0.000 0.269 121 E C -1.601 174.993 176.600 -0.010 0.000 0.899 121 E CA -0.660 55.704 56.400 -0.060 0.000 0.772 121 E CB 2.442 32.085 29.700 -0.095 0.000 1.155 121 E HN 0.365 nan 8.360 nan 0.000 0.408 122 F N -0.491 119.399 119.950 -0.100 0.000 2.593 122 F HA 0.488 5.015 4.527 0.001 0.000 0.320 122 F C -0.384 175.257 175.800 -0.266 0.000 1.060 122 F CA -1.405 56.417 58.000 -0.296 0.000 0.940 122 F CB 1.007 39.672 39.000 -0.558 0.000 1.268 122 F HN 0.116 nan 8.300 nan 0.000 0.475 123 D N 2.531 122.864 120.400 -0.113 0.000 2.499 123 D HA 0.153 4.793 4.640 0.002 0.000 0.225 123 D C 0.680 176.967 176.300 -0.022 0.000 1.124 123 D CA -0.234 53.709 54.000 -0.095 0.000 0.938 123 D CB 0.919 41.638 40.800 -0.136 0.000 1.014 123 D HN 0.681 nan 8.370 nan 0.000 0.517 124 L N 5.721 127.025 121.223 0.134 0.000 2.012 124 L HA 0.031 4.372 4.340 0.002 0.000 0.210 124 L C -0.996 175.920 176.870 0.077 0.000 1.073 124 L CA 1.877 56.834 54.840 0.195 0.000 0.748 124 L CB -0.998 41.248 42.059 0.312 0.000 0.891 124 L HN 0.276 nan 8.230 nan 0.000 0.431 125 P HA -0.185 nan 4.420 nan 0.000 0.216 125 P C 1.881 179.183 177.300 0.004 0.000 1.150 125 P CA 1.266 64.379 63.100 0.021 0.000 0.843 125 P CB -0.165 31.539 31.700 0.007 0.000 0.787 126 L N -1.080 120.130 121.223 -0.022 0.000 2.056 126 L HA -0.079 4.262 4.340 0.002 0.000 0.207 126 L C 2.138 178.982 176.870 -0.043 0.000 1.078 126 L CA 1.770 56.585 54.840 -0.042 0.000 0.749 126 L CB -1.535 40.476 42.059 -0.079 0.000 0.901 126 L HN -0.130 nan 8.230 nan 0.000 0.433 127 L N -0.508 120.679 121.223 -0.060 0.000 2.093 127 L HA -0.153 4.187 4.340 0.002 0.000 0.208 127 L C 2.519 179.415 176.870 0.044 0.000 1.085 127 L CA 1.230 56.050 54.840 -0.033 0.000 0.755 127 L CB -0.523 41.479 42.059 -0.095 0.000 0.904 127 L HN 0.363 nan 8.230 nan 0.000 0.435 128 E N -0.206 120.023 120.200 0.049 0.000 2.204 128 E HA -0.222 4.129 4.350 0.002 0.000 0.194 128 E C 1.955 178.572 176.600 0.028 0.000 0.989 128 E CA 0.911 57.339 56.400 0.047 0.000 0.824 128 E CB 0.069 29.797 29.700 0.046 0.000 0.756 128 E HN 0.530 nan 8.360 nan 0.000 0.477 129 E N 0.634 120.844 120.200 0.017 0.000 2.051 129 E HA -0.082 4.269 4.350 0.002 0.000 0.189 129 E C 1.787 178.395 176.600 0.013 0.000 0.979 129 E CA 0.804 57.211 56.400 0.012 0.000 0.803 129 E CB 0.229 29.931 29.700 0.004 0.000 0.761 129 E HN 0.025 nan 8.360 nan 0.000 0.451 130 K N -0.056 120.352 120.400 0.012 0.000 2.323 130 K HA 0.199 4.520 4.320 0.002 0.000 0.197 130 K C 0.345 176.965 176.600 0.032 0.000 1.043 130 K CA -0.020 56.278 56.287 0.017 0.000 0.997 130 K CB 0.793 33.299 32.500 0.009 0.000 0.807 130 K HN -0.031 nan 8.250 nan 0.000 0.497 131 A N 1.647 124.494 122.820 0.046 0.000 2.388 131 A HA 0.084 4.405 4.320 0.002 0.000 0.257 131 A C 0.752 178.364 177.584 0.047 0.000 1.095 131 A CA -0.088 51.990 52.037 0.068 0.000 0.791 131 A CB 0.541 19.615 19.000 0.123 0.000 1.029 131 A HN 0.106 nan 8.150 nan 0.000 0.489 132 K N 0.332 120.760 120.400 0.047 0.000 2.057 132 K HA -0.035 4.286 4.320 0.002 0.000 0.207 132 K C 0.555 177.168 176.600 0.021 0.000 1.049 132 K CA 1.601 57.909 56.287 0.034 0.000 0.931 132 K CB 0.005 32.529 32.500 0.041 0.000 0.714 132 K HN 0.619 nan 8.250 nan 0.000 0.440 133 S N -2.071 113.640 115.700 0.017 0.000 2.550 133 S HA 0.206 4.677 4.470 0.002 0.000 0.270 133 S C -0.210 174.355 174.600 -0.059 0.000 1.145 133 S CA -0.712 57.474 58.200 -0.022 0.000 0.852 133 S CB 2.119 65.298 63.200 -0.036 0.000 1.119 133 S HN 0.002 nan 8.310 nan 0.000 0.465 134 T N 2.745 117.222 114.554 -0.128 0.000 3.044 134 T HA 0.376 4.727 4.350 0.002 0.000 0.260 134 T C 0.264 174.672 174.700 -0.486 0.000 1.019 134 T CA -0.102 61.830 62.100 -0.280 0.000 0.921 134 T CB -0.255 68.539 68.868 -0.123 0.000 1.053 134 T HN 0.512 nan 8.240 nan 0.000 0.533 135 L N 2.522 123.557 121.223 -0.313 0.000 2.540 135 L HA 0.162 4.503 4.340 0.002 0.000 0.276 135 L C 0.082 176.705 176.870 -0.410 0.000 1.212 135 L CA 0.477 55.135 54.840 -0.303 0.000 0.893 135 L CB 0.435 42.376 42.059 -0.196 0.000 1.138 135 L HN 0.051 nan 8.230 nan 0.000 0.491 136 T N 4.633 118.936 114.554 -0.418 0.000 2.864 136 T HA 0.343 4.694 4.350 0.002 0.000 0.310 136 T C -2.490 171.974 174.700 -0.394 0.000 1.040 136 T CA -1.308 60.515 62.100 -0.461 0.000 0.977 136 T CB 1.431 69.987 68.868 -0.520 0.000 0.976 136 T HN 0.261 nan 8.240 nan 0.000 0.459 137 P HA 0.343 nan 4.420 nan 0.000 0.276 137 P C -0.823 176.227 177.300 -0.417 0.000 1.230 137 P CA -0.441 62.346 63.100 -0.523 0.000 0.776 137 P CB 0.804 31.904 31.700 -0.999 0.000 0.888 138 V N 4.655 124.414 119.914 -0.258 0.000 2.349 138 V HA 0.387 4.508 4.120 0.002 0.000 0.284 138 V C 0.272 176.314 176.094 -0.087 0.000 1.014 138 V CA -0.632 61.557 62.300 -0.185 0.000 0.826 138 V CB 1.581 33.323 31.823 -0.135 0.000 1.009 138 V HN 0.475 nan 8.190 nan 0.000 0.431 139 V N 4.152 124.050 119.914 -0.027 0.000 2.876 139 V HA 0.694 4.815 4.120 0.002 0.000 0.312 139 V C -0.835 175.309 176.094 0.083 0.000 1.085 139 V CA -0.880 61.459 62.300 0.066 0.000 0.945 139 V CB 2.205 34.126 31.823 0.164 0.000 1.017 139 V HN 0.484 nan 8.190 nan 0.000 0.428 140 I N 5.220 125.829 120.570 0.064 0.000 2.308 140 I HA 0.333 4.504 4.170 0.002 0.000 0.293 140 I C 1.526 177.680 176.117 0.061 0.000 1.078 140 I CA 0.214 61.547 61.300 0.055 0.000 1.292 140 I CB 0.747 38.768 38.000 0.036 0.000 1.423 140 I HN 0.935 nan 8.210 nan 0.000 0.493 141 S N 3.061 118.801 115.700 0.066 0.000 2.603 141 S HA 0.051 4.522 4.470 0.002 0.000 0.220 141 S C 1.007 175.620 174.600 0.021 0.000 0.967 141 S CA 0.037 58.263 58.200 0.044 0.000 0.920 141 S CB -0.545 62.674 63.200 0.032 0.000 0.773 141 S HN 0.724 nan 8.310 nan 0.000 0.529 142 N N 0.553 119.268 118.700 0.025 0.000 2.273 142 N HA 0.175 4.916 4.740 0.002 0.000 0.231 142 N C 1.141 176.660 175.510 0.014 0.000 1.134 142 N CA -0.179 52.881 53.050 0.017 0.000 0.856 142 N CB -0.007 38.494 38.487 0.023 0.000 1.068 142 N HN 0.237 nan 8.380 nan 0.000 0.510 143 M N 1.013 120.621 119.600 0.013 0.000 2.103 143 M HA -0.260 4.221 4.480 0.002 0.000 0.255 143 M C 1.501 177.805 176.300 0.007 0.000 1.074 143 M CA 1.917 57.224 55.300 0.011 0.000 1.090 143 M CB -1.457 31.150 32.600 0.011 0.000 1.325 143 M HN 0.336 nan 8.290 nan 0.000 0.403 144 D N 0.232 120.634 120.400 0.004 0.000 2.123 144 D HA -0.202 4.438 4.640 0.002 0.000 0.196 144 D C 1.308 177.611 176.300 0.005 0.000 0.992 144 D CA 1.531 55.532 54.000 0.003 0.000 0.833 144 D CB -0.632 40.169 40.800 0.000 0.000 0.954 144 D HN 0.568 nan 8.370 nan 0.000 0.455 145 E N 0.427 120.631 120.200 0.006 0.000 2.516 145 E HA 0.015 4.366 4.350 0.002 0.000 0.199 145 E C 0.719 177.324 176.600 0.009 0.000 1.069 145 E CA 0.132 56.536 56.400 0.007 0.000 0.876 145 E CB -0.242 29.463 29.700 0.009 0.000 0.843 145 E HN 0.656 nan 8.360 nan 0.000 0.530 146 I N -2.349 118.226 120.570 0.009 0.000 2.474 146 I HA 0.299 4.470 4.170 0.002 0.000 0.294 146 I C 0.602 176.724 176.117 0.008 0.000 1.005 146 I CA -0.958 60.348 61.300 0.009 0.000 1.113 146 I CB 2.036 40.043 38.000 0.012 0.000 1.289 146 I HN -0.350 nan 8.210 nan 0.000 0.436 147 K N 3.750 124.154 120.400 0.007 0.000 2.098 147 K HA 0.055 4.376 4.320 0.002 0.000 0.203 147 K C 0.250 176.853 176.600 0.006 0.000 1.051 147 K CA 1.199 57.490 56.287 0.006 0.000 0.957 147 K CB 0.047 32.550 32.500 0.006 0.000 0.738 147 K HN 0.871 nan 8.250 nan 0.000 0.447 148 E N -0.136 120.068 120.200 0.007 0.000 2.354 148 E HA 0.310 4.660 4.350 0.002 0.000 0.283 148 E C -1.718 174.886 176.600 0.007 0.000 0.938 148 E CA -0.525 55.879 56.400 0.007 0.000 0.777 148 E CB 1.484 31.187 29.700 0.005 0.000 1.222 148 E HN 0.001 nan 8.360 nan 0.000 0.423 149 L N 5.382 126.610 121.223 0.007 0.000 2.349 149 L HA 0.581 4.922 4.340 0.002 0.000 0.278 149 L C -1.601 175.273 176.870 0.006 0.000 0.996 149 L CA -0.953 53.892 54.840 0.008 0.000 0.825 149 L CB 1.008 43.073 42.059 0.010 0.000 1.243 149 L HN 0.668 nan 8.230 nan 0.000 0.412 150 I N 5.120 125.693 120.570 0.005 0.000 2.355 150 I HA 0.301 4.472 4.170 0.002 0.000 0.288 150 I C -0.404 175.714 176.117 0.002 0.000 0.999 150 I CA -0.308 60.994 61.300 0.004 0.000 1.163 150 I CB 1.592 39.594 38.000 0.004 0.000 1.316 150 I HN 0.455 nan 8.210 nan 0.000 0.454 151 K N 6.694 127.095 120.400 0.001 0.000 2.172 151 K HA 0.597 4.918 4.320 0.002 0.000 0.276 151 K C -0.605 175.993 176.600 -0.003 0.000 1.013 151 K CA -0.592 55.694 56.287 -0.002 0.000 0.913 151 K CB 1.407 33.904 32.500 -0.004 0.000 1.055 151 K HN 0.437 nan 8.250 nan 0.000 0.461 152 L N 1.013 122.233 121.223 -0.004 0.000 2.472 152 L HA 0.393 4.734 4.340 0.002 0.000 0.256 152 L C 0.512 177.378 176.870 -0.006 0.000 1.111 152 L CA -0.610 54.228 54.840 -0.004 0.000 0.800 152 L CB 1.319 43.377 42.059 -0.002 0.000 1.286 152 L HN 0.808 nan 8.230 nan 0.000 0.479 153 S N -1.543 114.153 115.700 -0.006 0.000 2.661 153 S HA 0.910 5.381 4.470 0.002 0.000 0.285 153 S C -0.203 174.393 174.600 -0.006 0.000 1.138 153 S CA -0.173 58.023 58.200 -0.007 0.000 0.855 153 S CB 1.933 65.129 63.200 -0.006 0.000 1.136 153 S HN 1.229 nan 8.310 nan 0.000 0.484 154 G N 0.932 109.727 108.800 -0.007 0.000 2.615 154 G HA2 -0.013 3.948 3.960 0.002 0.000 0.218 154 G HA3 -0.013 3.948 3.960 0.002 0.000 0.218 154 G C -0.435 174.462 174.900 -0.005 0.000 1.339 154 G CA -0.466 44.630 45.100 -0.005 0.000 0.884 154 G HN 1.642 nan 8.290 nan 0.000 0.559 155 S N -0.486 115.214 115.700 -0.001 0.000 2.565 155 S HA 0.673 5.144 4.470 0.002 0.000 0.274 155 S C 0.446 175.048 174.600 0.004 0.000 1.309 155 S CA 0.090 58.291 58.200 0.002 0.000 1.043 155 S CB 1.544 64.746 63.200 0.004 0.000 0.939 155 S HN 2.061 nan 8.310 nan 0.000 0.504 156 V N -0.419 119.500 119.914 0.008 0.000 2.925 156 V HA 0.806 4.927 4.120 0.002 0.000 0.311 156 V C -0.521 175.585 176.094 0.020 0.000 1.104 156 V CA -0.676 61.631 62.300 0.012 0.000 0.954 156 V CB 1.805 33.634 31.823 0.010 0.000 1.022 156 V HN 0.743 nan 8.190 nan 0.000 0.427 157 T N 2.808 117.375 114.554 0.021 0.000 2.797 157 T HA 0.467 4.818 4.350 0.002 0.000 0.279 157 T C -0.175 174.544 174.700 0.030 0.000 0.991 157 T CA -0.244 61.871 62.100 0.024 0.000 0.979 157 T CB 1.548 70.427 68.868 0.017 0.000 0.943 157 T HN 1.159 nan 8.240 nan 0.000 0.444 158 V N 4.159 124.097 119.914 0.040 0.000 2.584 158 V HA 0.327 4.448 4.120 0.002 0.000 0.303 158 V C 1.397 177.513 176.094 0.037 0.000 1.035 158 V CA 1.972 64.301 62.300 0.049 0.000 1.172 158 V CB -0.234 31.622 31.823 0.055 0.000 0.896 158 V HN 1.244 nan 8.190 nan 0.000 0.486 159 G N 4.337 113.162 108.800 0.041 0.000 2.196 159 G HA2 -0.252 3.708 3.960 0.002 0.000 0.268 159 G HA3 -0.252 3.708 3.960 0.002 0.000 0.268 159 G C 0.480 175.395 174.900 0.025 0.000 0.975 159 G CA 0.751 45.871 45.100 0.034 0.000 0.648 159 G HN 0.845 nan 8.290 nan 0.000 0.538 160 E N -0.623 119.591 120.200 0.023 0.000 2.280 160 E HA 0.069 4.420 4.350 0.002 0.000 0.197 160 E C 0.725 177.335 176.600 0.016 0.000 0.913 160 E CA 0.808 57.218 56.400 0.017 0.000 0.995 160 E CB -0.089 29.620 29.700 0.014 0.000 0.991 160 E HN 0.394 nan 8.360 nan 0.000 0.484 161 T N 4.876 119.440 114.554 0.017 0.000 2.897 161 T HA 0.271 4.622 4.350 0.002 0.000 0.294 161 T C -2.465 172.243 174.700 0.013 0.000 1.004 161 T CA -1.383 60.725 62.100 0.013 0.000 1.106 161 T CB 1.249 70.124 68.868 0.012 0.000 0.949 161 T HN -0.055 nan 8.240 nan 0.000 0.520 162 P HA 0.196 nan 4.420 nan 0.000 0.274 162 P C 0.698 178.002 177.300 0.006 0.000 1.231 162 P CA -0.412 62.694 63.100 0.009 0.000 0.790 162 P CB 0.813 32.518 31.700 0.008 0.000 0.951 163 V N -0.485 119.431 119.914 0.004 0.000 3.431 163 V HA 0.453 4.574 4.120 0.002 0.000 0.255 163 V C 0.563 176.655 176.094 -0.003 0.000 1.403 163 V CA 0.397 62.696 62.300 -0.002 0.000 1.101 163 V CB -0.148 31.671 31.823 -0.007 0.000 0.891 163 V HN 0.268 nan 8.190 nan 0.000 0.446 164 I N 0.767 121.337 120.570 0.001 0.000 2.752 164 I HA 0.576 4.747 4.170 0.002 0.000 0.295 164 I C -0.949 175.172 176.117 0.006 0.000 1.219 164 I CA -0.636 60.666 61.300 0.002 0.000 1.030 164 I CB 2.768 40.769 38.000 0.001 0.000 1.259 164 I HN 0.078 nan 8.210 nan 0.000 0.423 165 R N 5.396 125.899 120.500 0.006 0.000 2.534 165 R HA 0.736 5.076 4.340 0.002 0.000 0.301 165 R C -1.134 175.170 176.300 0.008 0.000 0.961 165 R CA -0.818 55.287 56.100 0.007 0.000 0.871 165 R CB 2.836 33.139 30.300 0.007 0.000 1.170 165 R HN 0.572 nan 8.270 nan 0.000 0.446 166 I N -1.246 119.330 120.570 0.010 0.000 2.846 166 I HA 0.514 4.685 4.170 0.002 0.000 0.307 166 I C -1.229 174.894 176.117 0.009 0.000 1.053 166 I CA -0.704 60.602 61.300 0.010 0.000 1.050 166 I CB 2.219 40.226 38.000 0.012 0.000 1.239 166 I HN 0.386 nan 8.210 nan 0.000 0.439 167 K N 4.541 124.946 120.400 0.009 0.000 2.559 167 K HA 0.463 4.784 4.320 0.002 0.000 0.249 167 K C -0.873 175.732 176.600 0.008 0.000 0.958 167 K CA -0.708 55.584 56.287 0.008 0.000 0.901 167 K CB 1.678 34.182 32.500 0.007 0.000 1.124 167 K HN 0.528 nan 8.250 nan 0.000 0.437 168 K N 0.000 120.405 120.400 0.009 0.000 2.780 168 K HA 0.000 4.321 4.320 0.002 0.000 0.191 168 K CA 0.000 56.292 56.287 0.009 0.000 0.838 168 K CB 0.000 32.507 32.500 0.011 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543